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Showing metabocard for Vapreotide (HMDB0015601)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:03 UTC
HMDB IDHMDB0015601
Secondary Accession Numbers
  • HMDB15601
Metabolite Identification
Common NameVapreotide
DescriptionVapreotide, also known as bmy 41606 or octastatin, belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Vapreotide is only found in individuals that have used or taken this drug. Vapreotide is a very strong basic compound (based on its pKa). Vapreotide is a potentially toxic compound. Safety data are limited, however, headache, fatigue, diarrhea, nausea, vomiting, and abdominal pain have been reported commonly with the use of vapreotide. The remainder is renally eliminated. It was being studied for the treatment of cancer.
Structure
Data?1582753315
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015601 (Vapreotide)

 
  Mrv0541 02231218002D          
 
 80 86  0  0  0  0            999 V2000
   20.1943  -15.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7767  -16.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1859  -17.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0124  -17.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255  -16.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0208  -15.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2767  -15.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6103  -14.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9398  -15.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6591  -10.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3754  -11.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3754  -12.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6570  -12.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3857  -12.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3847  -13.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6678  -12.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6657  -13.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9479  -13.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2290  -13.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9489  -12.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5155  -13.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7966  -13.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3598  -13.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0797  -12.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015601 (Vapreotide)

HMDB0015601
     RDKit          3D
Vapreotide
150156  0  0  0  0  0  0  0  0999 V2000
    2.9513   -4.7102   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -4.6004   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -5.7329    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.2148   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -2.8091   -0.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -3.2192   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -3.4326   -2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4097    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -4.4870    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -5.7673    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -6.9165    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -7.2621   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -7.2127   -1.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.1597    1.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -1.7474    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.9816    2.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -2.0517    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -3.2129    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -3.5906    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502   -2.9464    1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4197   -3.4943    1.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -4.5588    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618   -5.5547    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348   -6.6716   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -6.7631   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2230    0.2922    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.7221    2.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0698    2.2864   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6080    1.3316    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    2.0553    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    1.8720    1.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    2.4368    1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    2.2237    2.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    3.2690    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    4.2847    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    5.2279    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    5.1217    2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    6.3545    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    6.1295   -0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    7.6158    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    8.7063    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    8.7502   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    9.4943   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   10.1969   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   10.1140    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    9.3812    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    2.5324   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.9048   -0.8696 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    1.9996    0.7965 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.1883    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.0591   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.0730   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.0117   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    0.6238   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    1.0414   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    1.5387    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    2.4044    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    3.2424    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6375    3.6526    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    4.3527    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015601 (Vapreotide)

 
  Mrv0541 02231218002D          
 
 80 86  0  0  0  0            999 V2000
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   16.3582  -17.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 47 48  1  0  0  0  0
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  4  5  2  0  0  0  0
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 11 55  1  0  0  0  0
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 61 63  2  0  0  0  0
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 35 80  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015601

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)

> <INCHI_KEY>
GAWXLRUZZFSQON-UHFFFAOYSA-N

> <FORMULA>
C57H70N12O9S2

> <MOLECULAR_WEIGHT>
1131.371

> <EXACT_MASS>
1130.483013278

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
118.81987412749159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
0.7573738633915171

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.519251054718518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.427821371235487

> <JCHEM_PKA_STRONGEST_BASIC>
10.261460337042891

> <JCHEM_POLAR_SURFACE_AREA>
350.64

> <JCHEM_REFRACTIVITY>
306.20410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octastatin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015601 (Vapreotide)

HMDB0015601
     RDKit          3D
Vapreotide
150156  0  0  0  0  0  0  0  0999 V2000
    2.9513   -4.7102   -2.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -4.6004   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -5.7329    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.2148   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -2.8091   -0.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -3.2192   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -3.4326   -2.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4097    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -4.4870    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -5.7673    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -6.9165    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -7.2621   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -7.2127   -1.6725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -2.1597    1.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734   -1.7474    1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.9816    2.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956   -2.0517    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -3.2129    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -3.5906    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502   -2.9464    1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4197   -3.4943    1.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -4.5588    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7618   -5.5547    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348   -6.6716   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -6.7631   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -5.7135   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496   -4.5814    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -1.0711    0.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    0.2922    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.7221    2.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.1892    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    2.2864   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    1.6502   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.5586   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5629   -0.1799   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6514    0.1740   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8176   -0.5440   -0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6080    1.3316    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806    2.0553    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    1.8720    1.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    2.4368    1.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    2.2237    2.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    3.2690    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    4.2847    0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    5.2279    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    5.1217    2.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    6.3545    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    6.1295   -0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    7.6158    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    8.7063    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    8.7502   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    9.4943   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   10.1969   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295   10.1140    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    9.3812    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    2.5324   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    2.9048   -0.8696 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    1.9996    0.7965 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.1883    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.0591   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.0730   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.0117   -1.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    0.6238   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    1.0414   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    1.5387    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    2.4044    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    3.2424    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6375    3.6526    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    4.3527    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402    4.4629    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0015    3.8827   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9447    3.2196   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7567    3.1203   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6587    2.2982   -0.6295 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5167   -0.2637   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -1.4427   -0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0696   -0.3114   -1.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -1.2441   -0.9826 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -2.3454   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -2.9122    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -3.7291   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -5.2935   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -5.3279   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -4.5433   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -5.7350    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624   -5.9093    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -6.6977   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -3.2454    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -1.9699   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -3.6444   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -4.5945    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -4.1645    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -5.6117   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -6.2421    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -6.4604    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -7.7227    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -6.7306   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -8.3666   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -8.0783   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -6.3860   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.6926    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -2.4087   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -2.8760    2.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -4.1518    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2774   -2.0920    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406   -3.2213    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8520   -5.4952    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7233   -7.5593   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984   -7.6387   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -5.6629   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.4601    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    0.6239    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305    3.1102    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    2.4440   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841    0.2274   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5864   -1.0809   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7274   -1.2214    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4126    1.6331    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    3.0141    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.8809    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    3.9252    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    4.3431   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    6.5705    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    5.3996   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    5.9083   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    7.4939    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    7.9015    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    8.2730   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    9.5007   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   10.6731   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   10.6463    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    9.3775    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.8749   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.4370   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -0.3538    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.0732    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.2018   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   -0.0238    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    1.7667   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633    1.8966    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    0.6096    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122    3.4975    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6036    4.8543    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8249    4.9132    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9464    3.9027   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9690    2.8683   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    1.8139   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -1.4799    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8209   -2.3737   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -1.1946   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 72146  1  0
 74147  1  0
 76148  1  0
 76149  1  0
 78150  1  0
M  END
Download

PDB for HMDB0015601 (Vapreotide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      37.696 -29.576   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.917 -30.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.680 -32.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.223 -32.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.994 -30.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.239 -29.585   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      39.717 -28.107   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      38.473 -27.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.221 -28.107   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      29.230 -20.388   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      30.567 -21.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.567 -22.710   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      29.226 -23.481   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      39.920 -23.483   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.918 -25.017   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      38.580 -22.710   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      38.576 -25.802   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      37.236 -25.021   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.894 -25.799   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      37.238 -23.479   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      34.562 -25.018   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      33.220 -25.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.880 -25.015   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.538 -25.792   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      31.882 -23.473   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      33.218 -27.338   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      30.536 -27.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.899 -21.161   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.565 -20.392   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      27.901 -22.695   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      26.563 -18.850   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      25.233 -21.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.208 -28.099   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.206 -29.633   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.538 -30.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.871 -29.636   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.873 -28.102   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.890 -27.341   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.252 -25.785   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      41.253 -22.711   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      42.584 -25.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.918 -25.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.249 -25.014   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      46.584 -25.775   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      41.240 -21.175   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.901 -20.416   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.566 -20.393   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.905 -21.153   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.553 -18.851   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      38.574 -21.190   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      39.887 -18.874   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      37.235 -20.430   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.909 -21.213   0.000  0.00  0.00           C+0
HETATM   54  S   UNK     0      34.570 -20.453   0.000  0.00  0.00           S+0
HETATM   55  C   UNK     0      31.900 -20.387   0.000  0.00  0.00           C+0
HETATM   56  S   UNK     0      33.233 -21.157   0.000  0.00  0.00           S+0
HETATM   57  C   UNK     0      37.222 -18.896   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      38.548 -18.114   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      35.883 -18.137   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      35.870 -16.594   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.530 -15.843   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.196 -15.820   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      34.517 -14.301   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      33.204 -16.617   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      25.235 -22.699   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.904 -23.461   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.906 -25.003   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.240 -25.765   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.572 -25.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.570 -23.458   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.200 -14.196   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      38.460 -13.163   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      37.866 -11.646   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      36.321 -11.582   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      35.828 -13.236   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      38.668 -10.227   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      37.841  -8.828   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      36.296  -8.838   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      35.494 -10.256   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      30.535 -31.916   0.000  0.00  0.00           O+0
CONECT    1    9    2    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1   38    8                                                  
CONECT   10   28   11                                                       
CONECT   11   55   12   10                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12                                                            
CONECT   14   15   16   40                                                  
CONECT   15   14   39   17                                                  
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   38   18   21                                                  
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   27                                                       
CONECT   25   12   23                                                       
CONECT   26   22                                                            
CONECT   27   33   37   24                                                  
CONECT   28   10   29   30                                                  
CONECT   29   28   31   32                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   29   65                                                       
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   80                                                  
CONECT   36   35   37                                                       
CONECT   37   36   27                                                       
CONECT   38   19    9                                                       
CONECT   39   15   41                                                       
CONECT   40   14   45                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46   47                                                  
CONECT   46   50   51   45                                                  
CONECT   47   48   49   45                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   52                                                       
CONECT   51   46                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   56                                                       
CONECT   55   11   56                                                       
CONECT   56   55   54                                                       
CONECT   57   52   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   63   64                                                  
CONECT   62   60   71                                                       
CONECT   63   61                                                            
CONECT   64   61                                                            
CONECT   65   32   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   62   72   75                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   76                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   71                                                       
CONECT   76   73   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   74                                                       
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END
Download

3D PDB for HMDB0015601 (Vapreotide)

COMPND    HMDB0015601
HETATM    1  C1  UNL     1       2.951  -4.710  -2.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.269  -4.600  -0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.059  -5.733   0.283  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.832  -3.215  -0.104  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.652  -2.809  -0.781  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.365  -3.219  -0.840  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.088  -3.433  -2.053  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.623  -3.410   0.242  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.246  -4.487   1.249  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.075  -5.767   0.566  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.039  -6.916   0.738  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.668  -7.262  -0.552  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.718  -7.213  -1.672  1.00  0.00           N  
HETATM   14  N3  UNL     1      -0.724  -2.160   1.039  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.973  -1.747   1.468  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.089  -0.982   2.496  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.296  -2.052   0.813  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.816  -3.213   1.739  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.197  -3.591   1.335  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.350  -2.946   1.866  1.00  0.00           C  
HETATM   21  N4  UNL     1      -7.420  -3.494   1.381  1.00  0.00           N  
HETATM   22  C16 UNL     1      -7.029  -4.559   0.530  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.762  -5.555   0.041  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.135  -6.672  -0.484  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.767  -6.763  -0.522  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.029  -5.713  -0.004  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.650  -4.581   0.543  1.00  0.00           C  
HETATM   28  N5  UNL     1      -4.305  -1.071   0.911  1.00  0.00           N  
HETATM   29  C22 UNL     1      -4.223   0.292   1.322  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.998   0.722   2.171  1.00  0.00           O  
HETATM   31  C23 UNL     1      -3.243   1.189   0.610  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.070   2.286  -0.121  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.368   1.650  -0.565  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.413   0.559  -1.306  1.00  0.00           C  
HETATM   35  C27 UNL     1      -6.563  -0.180  -1.330  1.00  0.00           C  
HETATM   36  C28 UNL     1      -7.651   0.174  -0.533  1.00  0.00           C  
HETATM   37  O4  UNL     1      -8.818  -0.544  -0.435  1.00  0.00           O  
HETATM   38  C29 UNL     1      -7.608   1.332   0.261  1.00  0.00           C  
HETATM   39  C30 UNL     1      -6.481   2.055   0.202  1.00  0.00           C  
HETATM   40  N6  UNL     1      -2.515   1.872   1.732  1.00  0.00           N  
HETATM   41  C31 UNL     1      -1.259   2.437   1.674  1.00  0.00           C  
HETATM   42  O5  UNL     1      -0.454   2.224   2.661  1.00  0.00           O  
HETATM   43  C32 UNL     1      -0.701   3.269   0.596  1.00  0.00           C  
HETATM   44  N7  UNL     1      -1.699   4.285   0.204  1.00  0.00           N  
HETATM   45  C33 UNL     1      -2.070   5.228   1.224  1.00  0.00           C  
HETATM   46  O6  UNL     1      -1.715   5.122   2.421  1.00  0.00           O  
HETATM   47  C34 UNL     1      -3.010   6.354   0.870  1.00  0.00           C  
HETATM   48  N8  UNL     1      -3.777   6.129  -0.300  1.00  0.00           N  
HETATM   49  C35 UNL     1      -2.107   7.616   0.729  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.021   8.706   0.263  1.00  0.00           C  
HETATM   51  C37 UNL     1      -3.253   8.750  -1.103  1.00  0.00           C  
HETATM   52  C38 UNL     1      -4.299   9.494  -1.632  1.00  0.00           C  
HETATM   53  C39 UNL     1      -5.140  10.197  -0.767  1.00  0.00           C  
HETATM   54  C40 UNL     1      -4.930  10.114   0.594  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.854   9.381   1.125  1.00  0.00           C  
HETATM   56  C42 UNL     1      -0.193   2.532  -0.580  1.00  0.00           C  
HETATM   57  S1  UNL     1       1.583   2.905  -0.870  1.00  0.00           S  
HETATM   58  S2  UNL     1       2.639   2.000   0.796  1.00  0.00           S  
HETATM   59  C43 UNL     1       2.678   0.188   0.406  1.00  0.00           C  
HETATM   60  C44 UNL     1       3.450   0.059  -0.808  1.00  0.00           C  
HETATM   61  C45 UNL     1       4.559   1.073  -0.900  1.00  0.00           C  
HETATM   62  O7  UNL     1       4.641   2.012  -1.627  1.00  0.00           O  
HETATM   63  N9  UNL     1       5.647   0.624  -0.036  1.00  0.00           N  
HETATM   64  C46 UNL     1       6.976   1.041  -0.270  1.00  0.00           C  
HETATM   65  C47 UNL     1       7.698   1.539   0.873  1.00  0.00           C  
HETATM   66  C48 UNL     1       8.945   2.404   0.433  1.00  0.00           C  
HETATM   67  C49 UNL     1       9.512   3.242   1.392  1.00  0.00           C  
HETATM   68  C50 UNL     1      10.638   3.653   0.750  1.00  0.00           C  
HETATM   69  C51 UNL     1      11.757   4.353   1.348  1.00  0.00           C  
HETATM   70  C52 UNL     1      12.940   4.463   0.688  1.00  0.00           C  
HETATM   71  C53 UNL     1      13.002   3.883  -0.568  1.00  0.00           C  
HETATM   72  C54 UNL     1      11.945   3.220  -1.153  1.00  0.00           C  
HETATM   73  C55 UNL     1      10.757   3.120  -0.451  1.00  0.00           C  
HETATM   74  N10 UNL     1       9.659   2.298  -0.629  1.00  0.00           N  
HETATM   75  C56 UNL     1       7.517  -0.264  -0.840  1.00  0.00           C  
HETATM   76  N11 UNL     1       7.361  -1.443  -0.117  1.00  0.00           N  
HETATM   77  O8  UNL     1       8.070  -0.311  -1.922  1.00  0.00           O  
HETATM   78  N12 UNL     1       4.194  -1.244  -0.983  1.00  0.00           N  
HETATM   79  C57 UNL     1       4.002  -2.345  -0.216  1.00  0.00           C  
HETATM   80  O9  UNL     1       4.952  -2.912   0.463  1.00  0.00           O  
HETATM   81  H1  UNL     1       2.681  -3.729  -2.455  1.00  0.00           H  
HETATM   82  H2  UNL     1       3.604  -5.293  -2.632  1.00  0.00           H  
HETATM   83  H3  UNL     1       1.954  -5.328  -2.029  1.00  0.00           H  
HETATM   84  H4  UNL     1       4.461  -4.543  -0.609  1.00  0.00           H  
HETATM   85  H5  UNL     1       3.462  -5.735   1.298  1.00  0.00           H  
HETATM   86  H6  UNL     1       1.962  -5.909   0.333  1.00  0.00           H  
HETATM   87  H7  UNL     1       3.368  -6.698  -0.221  1.00  0.00           H  
HETATM   88  H8  UNL     1       2.633  -3.245   1.023  1.00  0.00           H  
HETATM   89  H9  UNL     1       1.907  -1.970  -1.481  1.00  0.00           H  
HETATM   90  H10 UNL     1      -1.604  -3.644  -0.129  1.00  0.00           H  
HETATM   91  H11 UNL     1      -1.157  -4.594   1.911  1.00  0.00           H  
HETATM   92  H12 UNL     1       0.542  -4.165   1.963  1.00  0.00           H  
HETATM   93  H13 UNL     1       0.039  -5.612  -0.553  1.00  0.00           H  
HETATM   94  H14 UNL     1       0.891  -6.242   0.966  1.00  0.00           H  
HETATM   95  H15 UNL     1      -1.820  -6.460   1.416  1.00  0.00           H  
HETATM   96  H16 UNL     1      -0.565  -7.723   1.326  1.00  0.00           H  
HETATM   97  H17 UNL     1      -2.545  -6.731  -0.808  1.00  0.00           H  
HETATM   98  H18 UNL     1      -1.958  -8.367  -0.422  1.00  0.00           H  
HETATM   99  H19 UNL     1      -0.829  -8.078  -2.218  1.00  0.00           H  
HETATM  100  H20 UNL     1      -1.048  -6.386  -2.299  1.00  0.00           H  
HETATM  101  H21 UNL     1       0.148  -1.693   1.307  1.00  0.00           H  
HETATM  102  H22 UNL     1      -3.198  -2.409  -0.230  1.00  0.00           H  
HETATM  103  H23 UNL     1      -3.714  -2.876   2.745  1.00  0.00           H  
HETATM  104  H24 UNL     1      -3.235  -4.152   1.516  1.00  0.00           H  
HETATM  105  H25 UNL     1      -6.277  -2.092   2.488  1.00  0.00           H  
HETATM  106  H26 UNL     1      -8.441  -3.221   1.499  1.00  0.00           H  
HETATM  107  H27 UNL     1      -8.852  -5.495   0.035  1.00  0.00           H  
HETATM  108  H28 UNL     1      -7.723  -7.559  -0.786  1.00  0.00           H  
HETATM  109  H29 UNL     1      -5.298  -7.639  -1.003  1.00  0.00           H  
HETATM  110  H30 UNL     1      -3.971  -5.663  -0.054  1.00  0.00           H  
HETATM  111  H31 UNL     1      -5.261  -1.460   0.631  1.00  0.00           H  
HETATM  112  H32 UNL     1      -2.569   0.624   0.029  1.00  0.00           H  
HETATM  113  H33 UNL     1      -4.331   3.110   0.525  1.00  0.00           H  
HETATM  114  H34 UNL     1      -3.592   2.444  -1.131  1.00  0.00           H  
HETATM  115  H35 UNL     1      -4.584   0.227  -2.012  1.00  0.00           H  
HETATM  116  H36 UNL     1      -6.586  -1.081  -1.883  1.00  0.00           H  
HETATM  117  H37 UNL     1      -8.727  -1.221   0.416  1.00  0.00           H  
HETATM  118  H38 UNL     1      -8.413   1.633   0.866  1.00  0.00           H  
HETATM  119  H39 UNL     1      -6.427   3.014   0.771  1.00  0.00           H  
HETATM  120  H40 UNL     1      -3.050   1.881   2.640  1.00  0.00           H  
HETATM  121  H41 UNL     1       0.112   3.925   1.059  1.00  0.00           H  
HETATM  122  H42 UNL     1      -2.062   4.343  -0.739  1.00  0.00           H  
HETATM  123  H43 UNL     1      -3.686   6.570   1.728  1.00  0.00           H  
HETATM  124  H44 UNL     1      -4.501   5.400  -0.063  1.00  0.00           H  
HETATM  125  H45 UNL     1      -3.254   5.908  -1.152  1.00  0.00           H  
HETATM  126  H46 UNL     1      -1.308   7.494   0.050  1.00  0.00           H  
HETATM  127  H47 UNL     1      -1.806   7.902   1.744  1.00  0.00           H  
HETATM  128  H48 UNL     1      -2.532   8.273  -1.733  1.00  0.00           H  
HETATM  129  H49 UNL     1      -4.406   9.501  -2.689  1.00  0.00           H  
HETATM  130  H50 UNL     1      -5.971  10.673  -1.227  1.00  0.00           H  
HETATM  131  H51 UNL     1      -5.568  10.646   1.235  1.00  0.00           H  
HETATM  132  H52 UNL     1      -3.649   9.377   2.178  1.00  0.00           H  
HETATM  133  H53 UNL     1      -0.714   2.875  -1.516  1.00  0.00           H  
HETATM  134  H54 UNL     1      -0.310   1.437  -0.536  1.00  0.00           H  
HETATM  135  H55 UNL     1       3.102  -0.354   1.310  1.00  0.00           H  
HETATM  136  H56 UNL     1       1.558  -0.073   0.313  1.00  0.00           H  
HETATM  137  H57 UNL     1       2.835   0.202  -1.705  1.00  0.00           H  
HETATM  138  H58 UNL     1       5.488  -0.024   0.796  1.00  0.00           H  
HETATM  139  H59 UNL     1       7.043   1.767  -1.100  1.00  0.00           H  
HETATM  140  H60 UNL     1       7.263   1.897   1.805  1.00  0.00           H  
HETATM  141  H61 UNL     1       8.381   0.610   1.315  1.00  0.00           H  
HETATM  142  H62 UNL     1       9.112   3.498   2.325  1.00  0.00           H  
HETATM  143  H63 UNL     1      11.604   4.854   2.274  1.00  0.00           H  
HETATM  144  H64 UNL     1      13.825   4.913   1.109  1.00  0.00           H  
HETATM  145  H65 UNL     1      13.946   3.903  -1.127  1.00  0.00           H  
HETATM  146  H66 UNL     1      11.969   2.868  -2.182  1.00  0.00           H  
HETATM  147  H67 UNL     1       9.486   1.814  -1.530  1.00  0.00           H  
HETATM  148  H68 UNL     1       6.633  -1.480   0.682  1.00  0.00           H  
HETATM  149  H69 UNL     1       7.821  -2.374  -0.254  1.00  0.00           H  
HETATM  150  H70 UNL     1       4.893  -1.195  -1.760  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3    4   84
CONECT    3   85   86   87
CONECT    4    5   79   88
CONECT    5    6   89
CONECT    6    7    7    8
CONECT    8    9   14   90
CONECT    9   10   91   92
CONECT   10   11   93   94
CONECT   11   12   95   96
CONECT   12   13   97   98
CONECT   13   99  100
CONECT   14   15  101
CONECT   15   16   16   17
CONECT   17   18   28  102
CONECT   18   19  103  104
CONECT   19   20   20   27
CONECT   20   21  105
CONECT   21   22  106
CONECT   22   23   23   27
CONECT   23   24  107
CONECT   24   25   25  108
CONECT   25   26  109
CONECT   26   27   27  110
CONECT   28   29  111
CONECT   29   30   30   31
CONECT   31   32   40  112
CONECT   32   33  113  114
CONECT   33   34   34   39
CONECT   34   35  115
CONECT   35   36   36  116
CONECT   36   37   38
CONECT   37  117
CONECT   38   39   39  118
CONECT   39  119
CONECT   40   41  120
CONECT   41   42   42   43
CONECT   43   44   56  121
CONECT   44   45  122
CONECT   45   46   46   47
CONECT   47   48   49  123
CONECT   48  124  125
CONECT   49   50  126  127
CONECT   50   51   51   55
CONECT   51   52  128
CONECT   52   53   53  129
CONECT   53   54  130
CONECT   54   55   55  131
CONECT   55  132
CONECT   56   57  133  134
CONECT   57   58
CONECT   58   59
CONECT   59   60  135  136
CONECT   60   61   78  137
CONECT   61   62   62   63
CONECT   63   64  138
CONECT   64   65   75  139
CONECT   65   66  140  141
CONECT   66   67   67   74
CONECT   67   68  142
CONECT   68   69   69   73
CONECT   69   70  143
CONECT   70   71   71  144
CONECT   71   72  145
CONECT   72   73   73  146
CONECT   73   74
CONECT   74  147
CONECT   75   76   77   77
CONECT   76  148  149
CONECT   78   79  150
CONECT   79   80   80
END
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SMILES for HMDB0015601 (Vapreotide)

CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1
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INCHI for HMDB0015601 (Vapreotide)

InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BMY 41606HMDB
OctastatinHMDB
RC-160HMDB
Vapreotide acetateHMDB
Chemical FormulaC57H70N12O9S2
Average Molecular Weight1131.371
Monoisotopic Molecular Weight1130.483013278
IUPAC Name2-amino-N-[10-(4-aminobutyl)-4-{[1-carbamoyl-2-(1H-indol-2-yl)ethyl]carbamoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-3-phenylpropanamide
Traditional Nameoctastatin
CAS Registry Number103222-11-3
SMILES
CC(C)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CSSCC(NC1=O)C(=O)NC(CC1=CC2=CC=CC=C2N1)C(N)=O)NC(=O)C(N)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)
InChI KeyGAWXLRUZZFSQON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroxyquinolones
Alternative Parents
Substituents
  • Hydroxyquinolone
  • Dihydroquinolone
  • Hydroxyquinoline
  • 8-hydroxyquinoline
  • Dihydroquinoline
  • Indane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyridinone
  • Aralkylamine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • 1,2-aminoalcohol
  • Lactam
  • Secondary alcohol
  • Azacycle
  • Secondary aliphatic amine
  • Secondary amine
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.004 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP2.7ALOGPS
logP0.76ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area350.64 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity306.2 m³·mol⁻¹ChemAxon
Polarizability118.82 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+341.87330932474
DeepCCS[M-H]-340.14930932474
DeepCCS[M-2H]-374.18230932474
DeepCCS[M+Na]+348.20230932474
AllCCS[M+H]+328.032859911
AllCCS[M+H-H2O]+328.832859911
AllCCS[M+NH4]+327.232859911
AllCCS[M+Na]+327.032859911
AllCCS[M-H]-208.832859911
AllCCS[M+Na-2H]-214.132859911
AllCCS[M+HCOO]-219.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 10V, Positive-QTOFsplash10-00dj-0631013920-d977ccdf8e5d009ec7022016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 20V, Positive-QTOFsplash10-0udi-1920000103-62d6b251dedcab8864b62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 40V, Positive-QTOFsplash10-00di-1935262110-605cbf2cee84a65f23c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 10V, Negative-QTOFsplash10-014i-3360101290-0e25fb53421161511d812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 20V, Negative-QTOFsplash10-01ot-9210010032-af81b824743e3dbadc5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 40V, Negative-QTOFsplash10-0udl-9474166221-a8bc5a251a66510d27752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 10V, Positive-QTOFsplash10-001i-0900000000-d147f074f0ed9677df052021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 20V, Positive-QTOFsplash10-02ai-6900000004-09d669a1d1f20472aee42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 40V, Positive-QTOFsplash10-059x-3900000012-e18d9bb8ce53e741ee672021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 10V, Negative-QTOFsplash10-004i-1900000000-7d589a8c267fd48a04652021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 20V, Negative-QTOFsplash10-0f96-7900000001-31bbde0fa0cceed2de1c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vapreotide 40V, Negative-QTOFsplash10-014l-5900000000-3daa97456ddb7382ddd82021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB04894 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB04894 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26330333
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVapreotide
METLIN IDNot Available
PubChem Compound23725064
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Betoin F, Advenier C, Fardin V, Wilcox G, Lavarenne J, Eschalier A: In vitro and in vivo evidence for a tachykinin NK1 receptor antagonist effect of vapreotide, an analgesic cyclic analog of somatostatin. Eur J Pharmacol. 1995 Jun 12;279(2-3):241-9. [PubMed:7556407 ]
  2. Girard PM, Goldschmidt E, Vittecoq D, Massip P, Gastiaburu J, Meyohas MC, Coulaud JP, Schally AV: Vapreotide, a somatostatin analogue, in cryptosporidiosis and other AIDS-related diarrhoeal diseases. AIDS. 1992 Jul;6(7):715-8. [PubMed:1354449 ]
  3. Stiefel F, Morant R: Vapreotide, a new somatostatin analogue in the palliative management of obstructive ileus in advanced cancer. Support Care Cancer. 1993 Jan;1(1):57-8. [PubMed:7511473 ]
  4. Betoin F, Ardid D, Herbet A, Aumaitre O, Kemeny JL, Duchene-Marullaz P, Lavarenne J, Eschalier A: Evidence for a central long-lasting antinociceptive effect of vapreotide, an analog of somatostatin, involving an opioidergic mechanism. J Pharmacol Exp Ther. 1994 Apr;269(1):7-14. [PubMed:7909563 ]
  5. Betoin F, Eschalier A, Duchene-Marullaz P, Lavarenne J: Seven-day antinociceptive effect of a sustained release vapreotide formulation. Neuroreport. 1994 Jan 31;5(5):642-4. [PubMed:7912964 ]
  6. Sarr MG: The potent somatostatin analogue vapreotide does not decrease pancreas-specific complications after elective pancreatectomy: a prospective, multicenter, double-blinded, randomized, placebo-controlled trial. J Am Coll Surg. 2003 Apr;196(4):556-64; discussion 564-5; author reply 565. [PubMed:12691930 ]
  7. Authors unspecified: Vapreotide: BMY 41606, RC 160, Sanvar. Drugs R D. 2003;4(5):326-30. [PubMed:12952505 ]
  8. Norman P: Vapreotide (Debipharm). IDrugs. 2000 Nov;3(11):1358-72. [PubMed:16047258 ]

Enzymes

Enzyme Details
1. Substance-P receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is a receptor for the tachykinin neuropeptide substance P. It is probably associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is:substance P > substance K > neuromedin-K
Gene Name:
TACR1
Uniprot ID:
P25103
Molecular weight:
46250.5
References
  1. Betoin F, Advenier C, Fardin V, Wilcox G, Lavarenne J, Eschalier A: In vitro and in vivo evidence for a tachykinin NK1 receptor antagonist effect of vapreotide, an analgesic cyclic analog of somatostatin. Eur J Pharmacol. 1995 Jun 12;279(2-3):241-9. [PubMed:7556407 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Enzyme Details
2. Somatostatin receptor type 2
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for somatostatins-14 and -28. This receptor is coupled via pertussis toxin sensitive G proteins to inhibition of adenylyl cyclase. In addition it stimulates phosphotyrosine phosphatase and PLC via pertussis toxin insensitive as well as sensitive G proteins. In RIN-5F cells, this receptor inhibits calcium entry by suppressing voltage dependent calcium-channels
Gene Name:
SSTR2
Uniprot ID:
P30874
Molecular weight:
41332.4
References
  1. Fortune BE, Jackson J, Leonard J, Trotter JF: Vapreotide: a somatostatin analog for the treatment of acute variceal bleeding. Expert Opin Pharmacother. 2009 Oct;10(14):2337-42. doi: 10.1517/14656560903207019. [PubMed:19708854 ]