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Showing metabocard for Icatibant (HMDB0015624)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
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 IDHMDB0015624
Secondary Accession Numbers
  • HMDB15624
Metabolite Identification
Common NameIcatibant
DescriptionIcatibant, also known as JE049 or HOE 140, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Icatibant is a very strong basic compound (based on its pKa). Little is known about the effects of icatibant on the bradykinin B1 receptor. It increases vessel permeability, dilates blood vessels and causes smooth muscle cells to contract. In the US, the drug was granted FDA approval on August 25, 2011. In the EU, the approval by the European Commission (July 2008) allows Jerini to market Firazyr in the European Union's 27 member states, as well as Switzerland, Lichtenstein and Iceland, making it the first product to be approved in all EU countries for the treatment of HAE. Icatibant has received orphan drug status in Australia, EU, Switzerland and US for the treatment of hereditary angioedema (HAE). It is not effective in angioedema caused by medication from the ACE inhibitor class, as shown in a 2017 trial. It is a peptidomimetic consisting of ten amino acids, which is a selective and specific antagonist of bradykinin B2 receptors. Surplus bradykinin is responsible for the typical symptoms of inflammation, such as swelling, redness, overheating and pain. Bradykinin plays an important role as the mediator of pain.
Structure
Data?1582753317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015624 (Icatibant)


  Mrv0541 02231218152D          

 94100  0  0  1  0            999 V2000
    5.4315   -1.2112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3286   -3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0431   -0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8839    3.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3286    2.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5750    7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3286   -2.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439    3.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6142   -0.0506    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 HMDB0015624 (Icatibant)

HMDB0015624
     RDKit          3D
Icatibant
181187  0  0  0  0  0  0  0  0999 V2000
   10.0763    6.9082   -0.7696 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823    6.2972   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    6.8430   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595    5.2721   -2.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    4.6518   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6594    3.1637   -2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    2.8983   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    1.5172   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355    0.6823   -0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -0.0297    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    0.0019    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3578   -5.0824    1.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5241   -4.2119    1.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    0.7765   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.5362   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5681    0.0568   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015624 (Icatibant)


  Mrv0541 02231218152D          

 94100  0  0  1  0            999 V2000
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   10.0141  -10.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -9.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0967   10.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1636   -7.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015624

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1

> <INCHI_KEY>
QURWXBZNHXJZBE-MCDGZUPGSA-N

> <FORMULA>
C59H89N19O13S

> <MOLECULAR_WEIGHT>
1304.522

> <EXACT_MASS>
1303.660794719

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
137.0303565909005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(3aS,7aS)-1-{2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl}-octahydro-1H-indol-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-7.9869073593853

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.894620898844824

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4622496858267664

> <JCHEM_PKA_STRONGEST_BASIC>
11.448995935260632

> <JCHEM_POLAR_SURFACE_AREA>
523.7199999999998

> <JCHEM_REFRACTIVITY>
332.91069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icatibant

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015624 (Icatibant)

HMDB0015624
     RDKit          3D
Icatibant
181187  0  0  0  0  0  0  0  0999 V2000
   10.0763    6.9082   -0.7696 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823    6.2972   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644    6.8430   -1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595    5.2721   -2.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7494    4.6518   -2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6594    3.1637   -2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0397    2.8983   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    1.5172   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0355    0.6823   -0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629   -0.0297    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    0.0019    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6056   -0.9283    0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5996   -1.5664    2.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8173   -0.1195    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1311   -0.7872    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5842   -1.6032    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7616   -2.7618    1.9289 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042   -3.9707    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3578   -5.0824    1.9190 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5241   -4.2119    1.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    0.7765   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.5362   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    1.1211   -1.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    0.0568   -1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    0.3790   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    1.8197   -3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    2.2751   -2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    3.0929   -1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    3.9566   -2.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    3.1348   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.0868    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    4.3974    1.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1664    5.7568    1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    3.4997    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    2.4271    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    1.3759    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.8235    2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    0.8987    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.1661    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.5869    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.0003   -0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.6199    0.6810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -2.0532   -0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7675   -3.2322   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -4.2652    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -4.3338    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -5.3360    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -6.1948    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -5.5847    0.6830 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -2.5666    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.7855    1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015624 (Icatibant)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      10.139  -2.261   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      15.547  -8.565   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.860  -9.788   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.547  -7.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.520 -16.366   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.739 -14.381   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.214  -2.404   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.880  -1.634   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.183   5.653   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      15.766   7.382   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.363   8.941   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.547   5.296   0.000  0.00  0.00           O+0
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HETATM   16  N   UNK     0      18.214  -7.025   0.000  0.00  0.00           N+0
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HETATM   18  N   UNK     0      15.547  -3.944   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      18.375   6.827   0.000  0.00  0.00           N+0
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HETATM   21  N   UNK     0      16.912 -17.801   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      14.213  -0.094   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      16.880   2.986   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      12.552  11.433   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      18.693 -19.786   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.522 -17.251   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      13.526  16.899   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       9.210  13.763   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.799   9.382   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      13.247  19.552   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      15.684  18.467   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       3.641   7.814   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       6.078   6.729   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      17.641 -13.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.120 -11.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.110 -13.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.641 -11.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.670 -14.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.627 -11.456   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.177 -14.066   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.655 -12.602   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.880  -9.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.177 -11.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.214  -8.565   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.548  -9.335   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.548  -6.254   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.882  -8.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.349 -13.831   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.882  -7.025   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.880  -6.254   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.813 -14.309   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.259  -9.388   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.880  -4.714   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.259  -6.201   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.202 -14.859   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.130 -15.816   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.654  -8.597   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.654  -6.993   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.214  -3.944   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.594 -16.294   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.547  -2.404   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.551   9.364   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.214   5.296   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.213  -1.634   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.958   9.991   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.621   4.669   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      19.882   7.147   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.652   5.814   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.797  11.522   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.231   7.858   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      17.290  11.842   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      12.879  -2.404   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.989  10.348   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.880   4.526   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.084  11.593   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      18.375 -18.280   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.547   0.676   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      14.710  13.000   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      15.547   2.216   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.546  -1.634   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      13.805  14.246   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      11.385  -0.103   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      11.647  12.678   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      14.431  15.653   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.115  12.517   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       9.878   0.217   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       9.108  -1.116   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       9.489  11.111   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       7.957  10.950   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       7.331   9.543   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      14.153  18.306   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       5.173   7.975   0.000  0.00  0.00           C+0
HETATM   93  H   UNK     0      17.105 -14.432   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      18.393 -10.493   0.000  0.00  0.00           H+0
CONECT    1   80   87                                                       
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   50                                                            
CONECT    5   55                                                            
CONECT    6   55                                                            
CONECT    7   59                                                            
CONECT    8   61                                                            
CONECT    9   68                                                            
CONECT   10   70                                                            
CONECT   11   73                                                            
CONECT   12   74                                                            
CONECT   13   77                                                            
CONECT   14   83                                                            
CONECT   15   35   37   42                                                  
CONECT   16   44   46   50                                                  
CONECT   17   43   48                                                       
CONECT   18   53   61                                                       
CONECT   19   63   67   70                                                  
CONECT   20   62   71   73                                                  
CONECT   21   60   76                                                       
CONECT   22   64   77                                                       
CONECT   23   74   79                                                       
CONECT   24   75   83                                                       
CONECT   25   76                                                            
CONECT   26   76                                                            
CONECT   27   84   91                                                       
CONECT   28   85                                                            
CONECT   29   90   92                                                       
CONECT   30   91                                                            
CONECT   31   91                                                            
CONECT   32   92                                                            
CONECT   33   92                                                            
CONECT   34   35   36   38   93                                             
CONECT   35   15   34   39   94                                             
CONECT   36   34   37                                                       
CONECT   37   15   36   43                                                  
CONECT   38   34   40                                                       
CONECT   39   35   41                                                       
CONECT   40   38   41                                                       
CONECT   41   39   40                                                       
CONECT   42    2   15   44                                                  
CONECT   43    3   17   37                                                  
CONECT   44   16   42   45                                                  
CONECT   45   44   47                                                       
CONECT   46   16   49                                                       
CONECT   47   45   49   52                                                  
CONECT   48   17   51   55                                                  
CONECT   49   46   47   54                                                  
CONECT   50    4   16   53                                                  
CONECT   51   48   56                                                       
CONECT   52   47   57                                                       
CONECT   53   18   50   59                                                  
CONECT   54   49   58                                                       
CONECT   55    5    6   48                                                  
CONECT   56   51   60                                                       
CONECT   57   52   58                                                       
CONECT   58   54   57                                                       
CONECT   59    7   53                                                       
CONECT   60   21   56                                                       
CONECT   61    8   18   64                                                  
CONECT   62   20   65   70                                                  
CONECT   63   19   66   74                                                  
CONECT   64   22   61   72                                                  
CONECT   65   62   69                                                       
CONECT   66   63   68                                                       
CONECT   67   19   68                                                       
CONECT   68    9   66   67                                                  
CONECT   69   65   71                                                       
CONECT   70   10   19   62                                                  
CONECT   71   20   69                                                       
CONECT   72   64   80                                                       
CONECT   73   11   20   75                                                  
CONECT   74   12   23   63                                                  
CONECT   75   24   73   78                                                  
CONECT   76   21   25   26                                                  
CONECT   77   13   22   79                                                  
CONECT   78   75   81                                                       
CONECT   79   23   77                                                       
CONECT   80    1   72   82                                                  
CONECT   81   78   84                                                       
CONECT   82   80   86                                                       
CONECT   83   14   24   85                                                  
CONECT   84   27   81                                                       
CONECT   85   28   83   88                                                  
CONECT   86   82   87                                                       
CONECT   87    1   86                                                       
CONECT   88   85   89                                                       
CONECT   89   88   90                                                       
CONECT   90   29   89                                                       
CONECT   91   27   30   31                                                  
CONECT   92   29   32   33                                                  
CONECT   93   34                                                            
CONECT   94   35                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END
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3D PDB for HMDB0015624 (Icatibant)

COMPND    HMDB0015624
HETATM    1  N1  UNL     1      10.076   6.908  -0.770  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.182   6.297  -1.663  1.00  0.00           C  
HETATM    3  N2  UNL     1       7.864   6.843  -1.805  1.00  0.00           N  
HETATM    4  N3  UNL     1       9.460   5.272  -2.383  1.00  0.00           N  
HETATM    5  C2  UNL     1      10.749   4.652  -2.327  1.00  0.00           C  
HETATM    6  C3  UNL     1      10.659   3.164  -2.025  1.00  0.00           C  
HETATM    7  C4  UNL     1      10.040   2.898  -0.702  1.00  0.00           C  
HETATM    8  C5  UNL     1       9.841   1.517  -0.278  1.00  0.00           C  
HETATM    9  N4  UNL     1      11.036   0.682  -0.235  1.00  0.00           N  
HETATM   10  C6  UNL     1      11.363  -0.030   0.932  1.00  0.00           C  
HETATM   11  O1  UNL     1      10.710   0.002   1.994  1.00  0.00           O  
HETATM   12  C7  UNL     1      12.606  -0.928   0.928  1.00  0.00           C  
HETATM   13  N5  UNL     1      12.600  -1.566   2.246  1.00  0.00           N  
HETATM   14  C8  UNL     1      13.817  -0.119   0.691  1.00  0.00           C  
HETATM   15  C9  UNL     1      15.131  -0.787   0.586  1.00  0.00           C  
HETATM   16  C10 UNL     1      15.584  -1.603   1.720  1.00  0.00           C  
HETATM   17  N6  UNL     1      14.762  -2.762   1.929  1.00  0.00           N  
HETATM   18  C11 UNL     1      15.204  -3.971   1.702  1.00  0.00           C  
HETATM   19  N7  UNL     1      14.358  -5.082   1.919  1.00  0.00           N  
HETATM   20  N8  UNL     1      16.524  -4.212   1.244  1.00  0.00           N  
HETATM   21  C12 UNL     1       8.720   0.776  -0.836  1.00  0.00           C  
HETATM   22  O2  UNL     1       8.811  -0.536  -0.617  1.00  0.00           O  
HETATM   23  N9  UNL     1       7.575   1.121  -1.545  1.00  0.00           N  
HETATM   24  C13 UNL     1       6.568   0.057  -1.898  1.00  0.00           C  
HETATM   25  C14 UNL     1       6.095   0.379  -3.280  1.00  0.00           C  
HETATM   26  C15 UNL     1       6.430   1.820  -3.487  1.00  0.00           C  
HETATM   27  C16 UNL     1       7.045   2.275  -2.134  1.00  0.00           C  
HETATM   28  C17 UNL     1       6.052   3.093  -1.468  1.00  0.00           C  
HETATM   29  O3  UNL     1       5.487   3.957  -2.292  1.00  0.00           O  
HETATM   30  N10 UNL     1       5.601   3.135  -0.158  1.00  0.00           N  
HETATM   31  C18 UNL     1       4.538   4.087   0.300  1.00  0.00           C  
HETATM   32  C19 UNL     1       4.814   4.397   1.719  1.00  0.00           C  
HETATM   33  O4  UNL     1       5.166   5.757   1.880  1.00  0.00           O  
HETATM   34  C20 UNL     1       5.935   3.500   2.127  1.00  0.00           C  
HETATM   35  C21 UNL     1       5.986   2.427   1.013  1.00  0.00           C  
HETATM   36  C22 UNL     1       5.028   1.376   1.393  1.00  0.00           C  
HETATM   37  O5  UNL     1       5.245   0.824   2.545  1.00  0.00           O  
HETATM   38  N11 UNL     1       3.927   0.899   0.672  1.00  0.00           N  
HETATM   39  C23 UNL     1       3.106  -0.166   1.254  1.00  0.00           C  
HETATM   40  C24 UNL     1       2.045  -0.587   0.344  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.951   0.000  -0.791  1.00  0.00           O  
HETATM   42  N12 UNL     1       1.128  -1.620   0.681  1.00  0.00           N  
HETATM   43  C25 UNL     1       0.089  -2.053  -0.226  1.00  0.00           C  
HETATM   44  C26 UNL     1       0.767  -3.232  -0.972  1.00  0.00           C  
HETATM   45  C27 UNL     1       1.168  -4.265   0.056  1.00  0.00           C  
HETATM   46  C28 UNL     1       2.364  -4.334   0.719  1.00  0.00           C  
HETATM   47  C29 UNL     1       2.514  -5.336   1.606  1.00  0.00           C  
HETATM   48  C30 UNL     1       1.464  -6.195   1.770  1.00  0.00           C  
HETATM   49  S1  UNL     1       0.298  -5.585   0.683  1.00  0.00           S  
HETATM   50  C31 UNL     1      -1.125  -2.567   0.453  1.00  0.00           C  
HETATM   51  O7  UNL     1      -1.018  -2.785   1.676  1.00  0.00           O  
HETATM   52  N13 UNL     1      -2.324  -2.797  -0.230  1.00  0.00           N  
HETATM   53  C32 UNL     1      -3.577  -3.311   0.213  1.00  0.00           C  
HETATM   54  C33 UNL     1      -3.287  -4.129   1.512  1.00  0.00           C  
HETATM   55  O8  UNL     1      -4.465  -4.729   1.972  1.00  0.00           O  
HETATM   56  C34 UNL     1      -4.558  -2.266   0.558  1.00  0.00           C  
HETATM   57  O9  UNL     1      -4.014  -1.115   0.814  1.00  0.00           O  
HETATM   58  N14 UNL     1      -5.948  -2.383   0.648  1.00  0.00           N  
HETATM   59  C35 UNL     1      -6.611  -3.577   0.209  1.00  0.00           C  
HETATM   60  C36 UNL     1      -7.554  -4.101   1.253  1.00  0.00           C  
HETATM   61  C37 UNL     1      -7.995  -5.386   1.130  1.00  0.00           C  
HETATM   62  C38 UNL     1      -8.873  -5.913   2.066  1.00  0.00           C  
HETATM   63  C39 UNL     1      -9.284  -5.125   3.108  1.00  0.00           C  
HETATM   64  C40 UNL     1      -8.822  -3.832   3.204  1.00  0.00           C  
HETATM   65  C41 UNL     1      -7.952  -3.271   2.296  1.00  0.00           C  
HETATM   66  C42 UNL     1      -7.522  -1.881   2.443  1.00  0.00           C  
HETATM   67  C43 UNL     1      -6.758  -1.333   1.258  1.00  0.00           C  
HETATM   68  C44 UNL     1      -7.379  -0.391   0.387  1.00  0.00           C  
HETATM   69  O10 UNL     1      -6.617   0.592  -0.008  1.00  0.00           O  
HETATM   70  N15 UNL     1      -8.683  -0.265  -0.183  1.00  0.00           N  
HETATM   71  C45 UNL     1      -9.832  -1.162   0.014  1.00  0.00           C  
HETATM   72  C46 UNL     1     -10.861  -0.664   0.921  1.00  0.00           C  
HETATM   73  O11 UNL     1     -10.763  -0.879   2.158  1.00  0.00           O  
HETATM   74  N16 UNL     1     -11.995   0.058   0.509  1.00  0.00           N  
HETATM   75  C47 UNL     1     -13.008   0.539   1.438  1.00  0.00           C  
HETATM   76  C48 UNL     1     -13.044   2.029   1.577  1.00  0.00           C  
HETATM   77  C49 UNL     1     -13.302   2.797   0.328  1.00  0.00           C  
HETATM   78  C50 UNL     1     -14.637   2.478  -0.293  1.00  0.00           C  
HETATM   79  N17 UNL     1     -14.750   3.300  -1.502  1.00  0.00           N  
HETATM   80  C51 UNL     1     -15.877   3.878  -1.676  1.00  0.00           C  
HETATM   81  N18 UNL     1     -15.982   4.691  -2.868  1.00  0.00           N  
HETATM   82  N19 UNL     1     -16.988   3.783  -0.821  1.00  0.00           N  
HETATM   83  C52 UNL     1     -14.308  -0.111   1.304  1.00  0.00           C  
HETATM   84  O12 UNL     1     -14.428  -1.047   0.451  1.00  0.00           O  
HETATM   85  O13 UNL     1     -15.431   0.215   2.036  1.00  0.00           O  
HETATM   86  C53 UNL     1     -10.375  -1.264  -1.402  1.00  0.00           C  
HETATM   87  C54 UNL     1      -9.924  -0.032  -2.125  1.00  0.00           C  
HETATM   88  C55 UNL     1      -9.061  -0.383  -3.296  1.00  0.00           C  
HETATM   89  C56 UNL     1      -7.607  -0.163  -3.072  1.00  0.00           C  
HETATM   90  C57 UNL     1      -7.329   1.246  -2.698  1.00  0.00           C  
HETATM   91  C58 UNL     1      -8.251   1.732  -1.642  1.00  0.00           C  
HETATM   92  C59 UNL     1      -9.204   0.749  -1.060  1.00  0.00           C  
HETATM   93  H1  UNL     1      10.638   7.741  -1.070  1.00  0.00           H  
HETATM   94  H2  UNL     1      10.189   6.551   0.189  1.00  0.00           H  
HETATM   95  H3  UNL     1       7.669   7.603  -2.467  1.00  0.00           H  
HETATM   96  H4  UNL     1       7.063   6.472  -1.231  1.00  0.00           H  
HETATM   97  H5  UNL     1      11.276   4.843  -3.279  1.00  0.00           H  
HETATM   98  H6  UNL     1      11.354   5.144  -1.522  1.00  0.00           H  
HETATM   99  H7  UNL     1      10.094   2.680  -2.824  1.00  0.00           H  
HETATM  100  H8  UNL     1      11.693   2.701  -2.099  1.00  0.00           H  
HETATM  101  H9  UNL     1       9.090   3.496  -0.618  1.00  0.00           H  
HETATM  102  H10 UNL     1      10.714   3.418   0.057  1.00  0.00           H  
HETATM  103  H11 UNL     1       9.546   1.571   0.862  1.00  0.00           H  
HETATM  104  H12 UNL     1      11.668   0.594  -1.066  1.00  0.00           H  
HETATM  105  H13 UNL     1      12.496  -1.713   0.170  1.00  0.00           H  
HETATM  106  H14 UNL     1      11.913  -2.363   2.227  1.00  0.00           H  
HETATM  107  H15 UNL     1      12.409  -0.906   3.012  1.00  0.00           H  
HETATM  108  H16 UNL     1      13.642   0.463  -0.278  1.00  0.00           H  
HETATM  109  H17 UNL     1      13.848   0.708   1.477  1.00  0.00           H  
HETATM  110  H18 UNL     1      15.159  -1.453  -0.350  1.00  0.00           H  
HETATM  111  H19 UNL     1      15.934  -0.010   0.354  1.00  0.00           H  
HETATM  112  H20 UNL     1      15.522  -0.983   2.653  1.00  0.00           H  
HETATM  113  H21 UNL     1      16.648  -1.919   1.552  1.00  0.00           H  
HETATM  114  H22 UNL     1      13.540  -4.985   2.561  1.00  0.00           H  
HETATM  115  H23 UNL     1      14.488  -6.002   1.484  1.00  0.00           H  
HETATM  116  H24 UNL     1      16.712  -4.367   0.224  1.00  0.00           H  
HETATM  117  H25 UNL     1      17.337  -4.244   1.882  1.00  0.00           H  
HETATM  118  H26 UNL     1       5.763   0.092  -1.182  1.00  0.00           H  
HETATM  119  H27 UNL     1       7.051  -0.940  -1.881  1.00  0.00           H  
HETATM  120  H28 UNL     1       6.543  -0.284  -4.049  1.00  0.00           H  
HETATM  121  H29 UNL     1       4.973   0.273  -3.363  1.00  0.00           H  
HETATM  122  H30 UNL     1       5.576   2.474  -3.719  1.00  0.00           H  
HETATM  123  H31 UNL     1       7.201   1.894  -4.289  1.00  0.00           H  
HETATM  124  H32 UNL     1       7.843   2.994  -2.484  1.00  0.00           H  
HETATM  125  H33 UNL     1       4.621   5.019  -0.300  1.00  0.00           H  
HETATM  126  H34 UNL     1       3.557   3.617   0.186  1.00  0.00           H  
HETATM  127  H35 UNL     1       3.945   4.238   2.402  1.00  0.00           H  
HETATM  128  H36 UNL     1       5.870   5.846   2.564  1.00  0.00           H  
HETATM  129  H37 UNL     1       5.682   2.921   3.062  1.00  0.00           H  
HETATM  130  H38 UNL     1       6.899   3.988   2.282  1.00  0.00           H  
HETATM  131  H39 UNL     1       7.046   2.096   1.027  1.00  0.00           H  
HETATM  132  H40 UNL     1       3.706   1.289  -0.263  1.00  0.00           H  
HETATM  133  H41 UNL     1       2.709   0.287   2.206  1.00  0.00           H  
HETATM  134  H42 UNL     1       3.761  -1.012   1.527  1.00  0.00           H  
HETATM  135  H43 UNL     1       1.223  -2.063   1.623  1.00  0.00           H  
HETATM  136  H44 UNL     1      -0.090  -1.293  -0.979  1.00  0.00           H  
HETATM  137  H45 UNL     1       0.064  -3.669  -1.693  1.00  0.00           H  
HETATM  138  H46 UNL     1       1.675  -2.922  -1.477  1.00  0.00           H  
HETATM  139  H47 UNL     1       3.155  -3.593   0.515  1.00  0.00           H  
HETATM  140  H48 UNL     1       3.440  -5.500   2.201  1.00  0.00           H  
HETATM  141  H49 UNL     1       1.412  -7.066   2.458  1.00  0.00           H  
HETATM  142  H50 UNL     1      -2.311  -2.537  -1.281  1.00  0.00           H  
HETATM  143  H51 UNL     1      -3.980  -4.027  -0.524  1.00  0.00           H  
HETATM  144  H52 UNL     1      -2.443  -4.799   1.400  1.00  0.00           H  
HETATM  145  H53 UNL     1      -3.029  -3.414   2.352  1.00  0.00           H  
HETATM  146  H54 UNL     1      -4.322  -4.950   2.923  1.00  0.00           H  
HETATM  147  H55 UNL     1      -5.962  -4.355  -0.216  1.00  0.00           H  
HETATM  148  H56 UNL     1      -7.255  -3.282  -0.700  1.00  0.00           H  
HETATM  149  H57 UNL     1      -7.667  -6.006   0.311  1.00  0.00           H  
HETATM  150  H58 UNL     1      -9.220  -6.931   1.964  1.00  0.00           H  
HETATM  151  H59 UNL     1      -9.971  -5.559   3.827  1.00  0.00           H  
HETATM  152  H60 UNL     1      -9.178  -3.254   4.046  1.00  0.00           H  
HETATM  153  H61 UNL     1      -8.259  -1.142   2.720  1.00  0.00           H  
HETATM  154  H62 UNL     1      -6.821  -1.908   3.367  1.00  0.00           H  
HETATM  155  H63 UNL     1      -5.922  -0.719   1.811  1.00  0.00           H  
HETATM  156  H64 UNL     1      -9.462  -2.176   0.328  1.00  0.00           H  
HETATM  157  H65 UNL     1     -12.098   0.249  -0.521  1.00  0.00           H  
HETATM  158  H66 UNL     1     -12.611   0.179   2.455  1.00  0.00           H  
HETATM  159  H67 UNL     1     -12.133   2.362   2.123  1.00  0.00           H  
HETATM  160  H68 UNL     1     -13.886   2.232   2.320  1.00  0.00           H  
HETATM  161  H69 UNL     1     -13.203   3.877   0.592  1.00  0.00           H  
HETATM  162  H70 UNL     1     -12.533   2.633  -0.455  1.00  0.00           H  
HETATM  163  H71 UNL     1     -15.464   2.691   0.425  1.00  0.00           H  
HETATM  164  H72 UNL     1     -14.739   1.414  -0.555  1.00  0.00           H  
HETATM  165  H73 UNL     1     -16.644   5.520  -2.854  1.00  0.00           H  
HETATM  166  H74 UNL     1     -15.444   4.504  -3.721  1.00  0.00           H  
HETATM  167  H75 UNL     1     -17.757   3.080  -1.009  1.00  0.00           H  
HETATM  168  H76 UNL     1     -17.046   4.417   0.008  1.00  0.00           H  
HETATM  169  H77 UNL     1     -15.458  -0.094   3.025  1.00  0.00           H  
HETATM  170  H78 UNL     1     -11.470  -1.437  -1.436  1.00  0.00           H  
HETATM  171  H79 UNL     1      -9.898  -2.198  -1.840  1.00  0.00           H  
HETATM  172  H80 UNL     1     -10.851   0.508  -2.464  1.00  0.00           H  
HETATM  173  H81 UNL     1      -9.395   0.208  -4.178  1.00  0.00           H  
HETATM  174  H82 UNL     1      -9.245  -1.481  -3.502  1.00  0.00           H  
HETATM  175  H83 UNL     1      -7.113  -0.317  -4.081  1.00  0.00           H  
HETATM  176  H84 UNL     1      -7.209  -0.888  -2.355  1.00  0.00           H  
HETATM  177  H85 UNL     1      -6.254   1.452  -2.486  1.00  0.00           H  
HETATM  178  H86 UNL     1      -7.523   1.878  -3.633  1.00  0.00           H  
HETATM  179  H87 UNL     1      -7.726   2.281  -0.846  1.00  0.00           H  
HETATM  180  H88 UNL     1      -8.924   2.539  -2.099  1.00  0.00           H  
HETATM  181  H89 UNL     1     -10.001   1.355  -0.536  1.00  0.00           H  
CONECT    1    2   93   94
CONECT    2    3    4    4
CONECT    3   95   96
CONECT    4    5
CONECT    5    6   97   98
CONECT    6    7   99  100
CONECT    7    8  101  102
CONECT    8    9   21  103
CONECT    9   10  104
CONECT   10   11   11   12
CONECT   12   13   14  105
CONECT   13  106  107
CONECT   14   15  108  109
CONECT   15   16  110  111
CONECT   16   17  112  113
CONECT   17   18   18
CONECT   18   19   20
CONECT   19  114  115
CONECT   20  116  117
CONECT   21   22   22   23
CONECT   23   24   27
CONECT   24   25  118  119
CONECT   25   26  120  121
CONECT   26   27  122  123
CONECT   27   28  124
CONECT   28   29   29   30
CONECT   30   31   35
CONECT   31   32  125  126
CONECT   32   33   34  127
CONECT   33  128
CONECT   34   35  129  130
CONECT   35   36  131
CONECT   36   37   37   38
CONECT   38   39  132
CONECT   39   40  133  134
CONECT   40   41   41   42
CONECT   42   43  135
CONECT   43   44   50  136
CONECT   44   45  137  138
CONECT   45   46   46   49
CONECT   46   47  139
CONECT   47   48   48  140
CONECT   48   49  141
CONECT   50   51   51   52
CONECT   52   53  142
CONECT   53   54   56  143
CONECT   54   55  144  145
CONECT   55  146
CONECT   56   57   57   58
CONECT   58   59   67
CONECT   59   60  147  148
CONECT   60   61   61   65
CONECT   61   62  149
CONECT   62   63   63  150
CONECT   63   64  151
CONECT   64   65   65  152
CONECT   65   66
CONECT   66   67  153  154
CONECT   67   68  155
CONECT   68   69   69   70
CONECT   70   71   92
CONECT   71   72   86  156
CONECT   72   73   73   74
CONECT   74   75  157
CONECT   75   76   83  158
CONECT   76   77  159  160
CONECT   77   78  161  162
CONECT   78   79  163  164
CONECT   79   80   80
CONECT   80   81   82
CONECT   81  165  166
CONECT   82  167  168
CONECT   83   84   84   85
CONECT   85  169
CONECT   86   87  170  171
CONECT   87   88   92  172
CONECT   88   89  173  174
CONECT   89   90  175  176
CONECT   90   91  177  178
CONECT   91   92  179  180
CONECT   92  181
END
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SMILES for HMDB0015624 (Icatibant)

[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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INCHI for HMDB0015624 (Icatibant)

InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
JE049HMDB
D-Arg(hyp(3)-thi(5)-D-tic(7)-oic(8))BKHMDB
HOE 140HMDB
HOE-140HMDB
Hoechst 140HMDB
Hoechst-140HMDB
Icatibant acetateHMDB
(2S)-2-({[(3as,7as)-1-{2-[(2S)-2-{[(2S)-2-{[2-({[(4R)-1-[1-(2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(thiophen-2-yl)propylidene]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl}-octahydro-1H-indol-2-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoateHMDB
IcatibantMeSH
Chemical FormulaC59H89N19O13S
Average Molecular Weight1304.522
Monoisotopic Molecular Weight1303.660794719
IUPAC Name(2S)-2-{[(3aS,7aS)-1-{2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl}-octahydro-1H-indol-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid
Traditional Nameicatibant
CAS Registry Number130308-48-4
SMILES
[H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
InChI Identifier
InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1
InChI KeyQURWXBZNHXJZBE-MCDGZUPGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tetrahydroisoquinoline
  • Indole or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • N-acyl-amine
  • Thiophene
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Carboxamide group
  • Guanidine
  • Amino acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Azacycle
  • Organic 1,3-dipolar compound
  • Carboxylic acid
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Primary aliphatic amine
  • Organic oxide
  • Primary amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Primary alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.057 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.057 g/LALOGPS
logP-2.3ALOGPS
logP-8ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)11.45ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area523.72 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity332.91 m³·mol⁻¹ChemAxon
Polarizability137.03 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-2H]-394.83330932474
DeepCCS[M+Na]+368.6130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.-1.56 minutes32390414
Predicted by Siyang on May 30, 202215.974 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.77 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid923.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid800.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid231.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid200.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid250.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid150.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid502.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid512.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)2295.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1093.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid222.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1073.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid347.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid505.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1031.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1688.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water537.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 10V, Positive-QTOFsplash10-00gr-0691030200-f4034e2b8591e5c7dc902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 20V, Positive-QTOFsplash10-00fr-3950020400-0bec86946a9c590e3f8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 40V, Positive-QTOFsplash10-0259-6930010300-8cc169eccb32d7bc57782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 10V, Negative-QTOFsplash10-0hhc-0090000000-7ca39d623eee7b68641e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 20V, Negative-QTOFsplash10-05nf-1190000000-f36973e3c45e2e9ff4842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 40V, Negative-QTOFsplash10-0a6u-9520121111-b1ecb866c5afc970c0452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 10V, Positive-QTOFsplash10-0w2i-0389450124-22001e497de4663bdc452021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 20V, Positive-QTOFsplash10-0fe0-2246112953-7f60b7d53a3cd6d036552021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 40V, Positive-QTOFsplash10-00di-9624300121-4f1f4dac936cc35dbda62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 10V, Negative-QTOFsplash10-0iml-2064520901-1a989066076a73d93a862021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 20V, Negative-QTOFsplash10-001u-1091010206-19bad718402ccc5ca4252021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Icatibant 40V, Negative-QTOFsplash10-0zfv-2094110201-f25a407e15ff561a10c22021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06196 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06196 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06196
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64461
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIcatibant
METLIN IDNot Available
PubChem Compound71364
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. Cockcroft JR, Chowienczyk PJ, Brett SE, Bender N, Ritter JM: Inhibition of bradykinin-induced vasodilation in human forearm vasculature by icatibant, a potent B2-receptor antagonist. Br J Clin Pharmacol. 1994 Oct;38(4):317-21. [PubMed:7833220 ]
  2. Bork K, Frank J, Grundt B, Schlattmann P, Nussberger J, Kreuz W: Treatment of acute edema attacks in hereditary angioedema with a bradykinin receptor-2 antagonist (Icatibant). J Allergy Clin Immunol. 2007 Jun;119(6):1497-503. Epub 2007 Apr 5. [PubMed:17418383 ]

Enzymes

Enzyme Details
1. Aminopeptidase N
General function:
Involved in proteolysis
Specific function:
Broad specificity aminopeptidase. Plays a role in the final digestion of peptides generated from hydrolysis of proteins by gastric and pancreatic proteases. May play a critical role in the pathogenesis of cholesterol gallstone disease. May be involved in the metabolism of regulatory peptides of diverse cell types, responsible for the processing of peptide hormones, such as angiotensin III and IV, neuropeptides, and chemokines. Found to cleave antigen peptides bound to major histocompatibility complex class II molecules of presenting cells and to degrade neurotransmitters at synaptic junctions. Is also implicated as a regulator of IL-8 bioavailability in the endometrium, and therefore may contribute to the regulation of angiogenesis. Is used as a marker for acute myeloid leukemia and plays a role in tumor invasion. In case of human coronavirus 229E (HCoV-229E) infection, serves as receptor for HCoV-229E spike glycoprotein. Mediates as well human cytomegalovirus (HCMV) infection.
Gene Name:
ANPEP
Uniprot ID:
P15144
Molecular weight:
Not Available
References
  1. Bawolak MT, Fortin JP, Vogel LK, Adam A, Marceau F: The bradykinin B2 receptor antagonist icatibant (Hoe 140) blocks aminopeptidase N at micromolar concentrations: off-target alterations of signaling mediated by the bradykinin B1 and angiotensin receptors. Eur J Pharmacol. 2006 Dec 3;551(1-3):108-11. Epub 2006 Sep 8. [PubMed:17026984 ]
Enzyme Details
2. B2 bradykinin receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for bradykinin. It is associated with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:
BDKRB2
Uniprot ID:
P30411
Molecular weight:
44460.2
References
  1. Privitera PJ, Beckstead RM, Yates P, Walgren R: Autoradiographic localization of [125I-Tyr0]bradykinin binding sites in brains of Wistar-Kyoto and spontaneously hypertensive rats. Cell Mol Neurobiol. 2003 Oct;23(4-5):805-15. [PubMed:14514033 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]