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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:49 UTC

HMDB ID

HMDB0015010

Secondary Accession Numbers

HMDB15010

Metabolite Identification

Common Name

Conivaptan

Description

Conivaptan is only found in individuals that have used or taken this drug. It is a non-peptide inhibitor of antidiuretic hormone (vasopressin). It was approved in 2004 for hyponatremia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). Conivaptan inhibits both isotypes of the vasopressin receptor (V1a and V2).Conivaptan is a dual AVP antagonist with nanomolar affinity for human arginine vasopressin V_1A and V₂ receptors in vitro. This antagonism occurs in the renal collecting ducts, resulting in aquaresis, or excretion of free water.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

872
  Mrv0541 02231215042D          

 38 43  0  0  0  0            999 V2000
    2.4353   -0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -3.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -4.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    1.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    4.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 28  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0015010
     RDKit          3D
Conivaptan
 64 69  0  0  0  0  0  0  0  0999 V2000
    8.5332    0.8298    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.3913    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.4267    1.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -0.6259    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0690    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    0.6972    2.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.2333    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.0038    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.1451   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.7575   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.9121   -2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.2032   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.3218    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.7485    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.6661   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.0988   -0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.4220   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.3619   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    1.8518   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.7885   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    3.3083   -1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1416    2.8713   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    1.9578   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    1.4215   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.3897    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -0.8138    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -1.8144    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -1.6000    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3964    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    0.5954    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.1427   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.2849   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -1.7035   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -2.5152   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -3.0917   -2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.8609   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -2.0437   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.4524   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -0.0125    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    1.2844    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    1.6490    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3112    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.4001    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.1305    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -1.1365    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.8598    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.4523    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.1625    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.2159    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    3.1153   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    4.0382   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513    3.3002   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2119    1.6328    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -1.0515   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -2.7598    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -2.3887    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.2387    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    1.5322    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.0380   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -0.6975   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -2.7220   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -3.7339   -3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -3.3209   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973   -1.8563   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  6  2  1  0
 32 12  1  0
 38 33  1  0
 38  4  1  0
 24 19  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
M  END

872
  Mrv0541 02231215042D          

 38 43  0  0  0  0            999 V2000
    2.4353   -0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -1.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -3.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -4.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    1.9719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    4.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    5.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 28  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015010

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

> <INCHI_KEY>
IKENVDNFQMCRTR-UHFFFAOYSA-N

> <FORMULA>
C32H26N4O2

> <MOLECULAR_WEIGHT>
498.5744

> <EXACT_MASS>
498.205576096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.51269500990072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.437165417333334

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535827684043433

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.138932895236936

> <JCHEM_PKA_STRONGEST_BASIC>
6.226799208096232

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
150.83429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vaprisol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015010
     RDKit          3D
Conivaptan
 64 69  0  0  0  0  0  0  0  0999 V2000
    8.5332    0.8298    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.3913    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.4267    1.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -0.6259    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0690    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    0.6972    2.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.2333    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.0038    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.1451   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.7575   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.9121   -2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.2032   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.3218    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.7485    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.6661   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.0988   -0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.4220   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.3619   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    1.8518   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.7885   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    3.3083   -1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1416    2.8713   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    1.9578   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    1.4215   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.3897    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -0.8138    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -1.8144    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -1.6000    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3964    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    0.5954    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.1427   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.2849   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -1.7035   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -2.5152   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -3.0917   -2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.8609   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -2.0437   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.4524   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -0.0125    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    1.2844    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    1.6490    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3112    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.4001    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.1305    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -1.1365    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.8598    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.4523    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.1625    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.2159    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    3.1153   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    4.0382   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513    3.3002   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2119    1.6328    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -1.0515   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -2.7598    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -2.3887    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.2387    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    1.5322    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.0380   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -0.6975   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -2.7220   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -3.7339   -3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -3.3209   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973   -1.8563   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  6  2  1  0
 32 12  1  0
 38 33  1  0
 38  4  1  0
 24 19  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 872                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.546  -1.294   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.348   5.184   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.750  -2.796   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       9.962  -6.611   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.729  -7.686   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.552   3.681   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.250  -4.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.290  -2.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.907  -5.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.520  -6.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.790  -4.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.132  -5.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.236  -7.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.082  -1.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.264  -3.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.974  -6.611   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.949  -0.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080  -4.586   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437  -6.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.904  -9.346   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.281   1.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.485  -0.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.684   2.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.149   2.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.353   1.021   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.751   6.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.083   7.728   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.883   5.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.547   7.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.287   6.226   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.950   9.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.154   7.498   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.486   8.886   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.680   6.571   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.879   9.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.144   6.686   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.343   9.346   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.476   8.074   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   28                                                            
CONECT    3    8   11   14                                                  
CONECT    4    9   13                                                       
CONECT    5   10   13                                                       
CONECT    6   23   28                                                       
CONECT    7    8    9                                                       
CONECT    8    3    7                                                       
CONECT    9    4    7   10                                                  
CONECT   10    5    9   12                                                  
CONECT   11    3   12   15                                                  
CONECT   12   10   11   16                                                  
CONECT   13    4    5   20                                                  
CONECT   14    1    3   17                                                  
CONECT   15   11   18                                                       
CONECT   16   12   19                                                       
CONECT   17   14   21   22                                                  
CONECT   18   15   19                                                       
CONECT   19   16   18                                                       
CONECT   20   13                                                            
CONECT   21   17   24                                                       
CONECT   22   17   25                                                       
CONECT   23    6   24   25                                                  
CONECT   24   21   23                                                       
CONECT   25   22   23                                                       
CONECT   26   27   28   30                                                  
CONECT   27   26   29   31                                                  
CONECT   28    2    6   26                                                  
CONECT   29   27   34   35                                                  
CONECT   30   26   32                                                       
CONECT   31   27   33                                                       
CONECT   32   30   33                                                       
CONECT   33   31   32                                                       
CONECT   34   29   36                                                       
CONECT   35   29   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   38                                                       
CONECT   38   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0015010
HETATM    1  C1  UNL     1       8.533   0.830   2.764  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.278   0.391   2.096  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.248  -0.427   1.009  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.985  -0.626   0.661  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.172   0.069   1.527  1.00  0.00           C  
HETATM    6  N2  UNL     1       5.995   0.697   2.415  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.696   0.233   1.645  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.941  -1.004   1.170  1.00  0.00           C  
HETATM    9  N3  UNL     1       3.032  -1.145  -0.259  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.053  -0.758  -1.177  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.350  -0.912  -2.440  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.728  -0.203  -0.946  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.251   0.322   0.214  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.056   0.749   0.367  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.980   0.666  -0.681  1.00  0.00           C  
HETATM   16  N4  UNL     1      -3.304   1.099  -0.456  1.00  0.00           N  
HETATM   17  C12 UNL     1      -4.212   1.422  -1.458  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.860   1.362  -2.674  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.601   1.852  -1.246  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.157   2.789  -2.121  1.00  0.00           C  
HETATM   21  C15 UNL     1      -7.413   3.308  -1.961  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.142   2.871  -0.881  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.630   1.958  -0.009  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.337   1.421  -0.174  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.901   0.390   0.759  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.465  -0.814   0.270  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.056  -1.814   1.156  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.088  -1.600   2.500  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.524  -0.396   3.005  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.930   0.595   2.114  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.505   0.143  -1.845  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.196  -0.285  -1.997  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.234  -1.703  -0.864  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.935  -2.515  -1.928  1.00  0.00           C  
HETATM   35  C29 UNL     1       4.983  -3.092  -2.612  1.00  0.00           C  
HETATM   36  C30 UNL     1       6.309  -2.861  -2.237  1.00  0.00           C  
HETATM   37  C31 UNL     1       6.578  -2.044  -1.163  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.554  -1.452  -0.460  1.00  0.00           C  
HETATM   39  H1  UNL     1       9.092  -0.012   3.217  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.168   1.284   1.953  1.00  0.00           H  
HETATM   41  H3  UNL     1       8.319   1.649   3.470  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.722   1.311   3.211  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.415   0.400   2.696  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.347   1.130   1.074  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.990  -1.137   1.644  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.580  -1.860   1.642  1.00  0.00           H  
HETATM   47  H9  UNL     1       0.927   0.452   1.027  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.406   1.162   1.309  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.621   1.216   0.558  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.576   3.115  -2.954  1.00  0.00           H  
HETATM   51  H13 UNL     1      -7.815   4.038  -2.665  1.00  0.00           H  
HETATM   52  H14 UNL     1      -9.151   3.300  -0.765  1.00  0.00           H  
HETATM   53  H15 UNL     1      -8.212   1.633   0.823  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.412  -1.051  -0.798  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.714  -2.760   0.743  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.766  -2.389   3.194  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.546  -0.239   4.070  1.00  0.00           H  
HETATM   58  H20 UNL     1      -6.268   1.532   2.534  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.185   0.038  -2.700  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.118  -0.697  -2.963  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.936  -2.722  -2.189  1.00  0.00           H  
HETATM   62  H24 UNL     1       4.826  -3.734  -3.453  1.00  0.00           H  
HETATM   63  H25 UNL     1       7.135  -3.321  -2.784  1.00  0.00           H  
HETATM   64  H26 UNL     1       7.597  -1.856  -0.859  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5   38
CONECT    5    6    7
CONECT    6   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   33
CONECT   10   11   11   12
CONECT   12   13   13   32
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   31
CONECT   16   17   49
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   58
CONECT   31   32   32   59
CONECT   32   60
CONECT   33   34   34   38
CONECT   34   35   61
CONECT   35   36   36   62
CONECT   36   37   63
CONECT   37   38   38   64
END

HMDB0015010
     RDKit          3D
Conivaptan
 64 69  0  0  0  0  0  0  0  0999 V2000
    8.5332    0.8298    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.3913    2.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.4267    1.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -0.6259    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.0690    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    0.6972    2.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.2333    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -1.0038    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.1451   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -0.7575   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.9121   -2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -0.2032   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    0.3218    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.7485    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    0.6661   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.0988   -0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.4220   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    1.3619   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    1.8518   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.7885   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    3.3083   -1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1416    2.8713   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304    1.9578   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    1.4215   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.3897    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -0.8138    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -1.8144    1.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883   -1.6000    2.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3964    3.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    0.5954    2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.1427   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.2849   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -1.7035   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -2.5152   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -3.0917   -2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.8609   -2.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -2.0437   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.4524   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920   -0.0125    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    1.2844    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189    1.6490    3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    1.3112    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.4001    2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.1305    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -1.1365    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.8598    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.4523    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.1625    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.2159    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    3.1153   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8153    4.0382   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1513    3.3002   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2119    1.6328    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -1.0515   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -2.7598    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -2.3887    3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.2387    4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    1.5322    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.0380   -2.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -0.6975   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -2.7220   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -3.7339   -3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -3.3209   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973   -1.8563   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  6  2  1  0
 32 12  1  0
 38 33  1  0
 38  4  1  0
 24 19  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 37 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-((4,5-Dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide	ChEBI
YM 087	HMDB
YM-087	HMDB
Conivaptan hydrochloride	HMDB
Vaprisol	HMDB
(1,1'-Biphenyl)-2-carboxamide, N-(4-((4,5-dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-, monohydrochloride	HMDB
4''-((4,5-Dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide	HMDB

Chemical Formula

C₃₂H₂₆N₄O₂

Average Molecular Weight

498.5744

Monoisotopic Molecular Weight

498.205576096

IUPAC Name

N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide

Traditional Name

vaprisol

CAS Registry Number

210101-16-9

SMILES

CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1

InChI Identifier

InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

InChI Key

IKENVDNFQMCRTR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Biphenyl
Benzazepine
Benzamide
Benzoic acid or derivatives
Benzoyl
Azepine
Azole
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzazepine (CHEBI:681850 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015010)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0018 g/L	Not Available
LogP	6.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	5.23	ALOGPS
logP	5.44	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	6.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.83 m³·mol⁻¹	ChemAxon
Polarizability	55.51 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.392	31661259
DarkChem	[M-H]-	216.229	31661259
DeepCCS	[M-2H]-	248.335	30932474
DeepCCS	[M+Na]+	223.76	30932474
AllCCS	[M+H]+	224.8	32859911
AllCCS	[M+H-H2O]+	223.0	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.9	32859911
AllCCS	[M-H]-	209.8	32859911
AllCCS	[M+Na-2H]-	209.9	32859911
AllCCS	[M+HCOO]-	210.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Conivaptan	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1	6281.4	Standard polar	33892256
Conivaptan	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1	4925.0	Standard non polar	33892256
Conivaptan	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1	4946.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Conivaptan,1TMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C)C=C3)C3=CC=CC=C32)[NH]1	4646.7	Semi standard non polar	33892256
Conivaptan,1TMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C)C=C3)C3=CC=CC=C32)[NH]1	4348.3	Standard non polar	33892256
Conivaptan,1TMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C)C=C3)C3=CC=CC=C32)[NH]1	5941.0	Standard polar	33892256
Conivaptan,1TMS,isomer #2	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C	4805.9	Semi standard non polar	33892256
Conivaptan,1TMS,isomer #2	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C	4478.6	Standard non polar	33892256
Conivaptan,1TMS,isomer #2	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C	6010.3	Standard polar	33892256
Conivaptan,2TMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C	4602.3	Semi standard non polar	33892256
Conivaptan,2TMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C	4355.4	Standard non polar	33892256
Conivaptan,2TMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C	5540.2	Standard polar	33892256
Conivaptan,1TBDMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C=C3)C3=CC=CC=C32)[NH]1	4870.1	Semi standard non polar	33892256
Conivaptan,1TBDMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C=C3)C3=CC=CC=C32)[NH]1	4559.0	Standard non polar	33892256
Conivaptan,1TBDMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C=C3)C3=CC=CC=C32)[NH]1	5897.6	Standard polar	33892256
Conivaptan,1TBDMS,isomer #2	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C(C)(C)C	5009.0	Semi standard non polar	33892256
Conivaptan,1TBDMS,isomer #2	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C(C)(C)C	4704.1	Standard non polar	33892256
Conivaptan,1TBDMS,isomer #2	CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C(C)(C)C	5939.3	Standard polar	33892256
Conivaptan,2TBDMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C(C)(C)C	4962.4	Semi standard non polar	33892256
Conivaptan,2TBDMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C(C)(C)C	4819.6	Standard non polar	33892256
Conivaptan,2TBDMS,isomer #1	CC1=NC2=C(CCN(C(=O)C3=CC=C(N(C(=O)C4=CC=CC=C4C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C=C3)C3=CC=CC=C32)N1[Si](C)(C)C(C)(C)C	5506.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Conivaptan GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0902300000-bbe0e959903728fcb9dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conivaptan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conivaptan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 10V, Positive-QTOF	splash10-0002-0302900000-6919f937d99ae30f7649	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 20V, Positive-QTOF	splash10-0f89-0904200000-e75a97ac740c34bf49c5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 40V, Positive-QTOF	splash10-001i-1900000000-6f55bb7a14d7800ba3bf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 10V, Negative-QTOF	splash10-0002-0100900000-0f42736a94ca90444bd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 20V, Negative-QTOF	splash10-0002-0633900000-0ddde7ac59a20f36c648	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 40V, Negative-QTOF	splash10-0f7p-4910000000-980164b1ab5bb53b62c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 10V, Positive-QTOF	splash10-0002-0101900000-c1f2e78661c9808fefca	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 20V, Positive-QTOF	splash10-001j-0901500000-5f41dd77313e65019943	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 40V, Positive-QTOF	splash10-0f89-0900000000-4bb1a973f98966b35a7f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 10V, Negative-QTOF	splash10-0002-0011900000-6e04a9e57ffbe150e669	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 20V, Negative-QTOF	splash10-0v4j-1922700000-83b2b29e14f1d1ecda1b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conivaptan 40V, Negative-QTOF	splash10-0v4l-1820900000-af313b1f204951185982	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00872	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00872	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00872

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

133239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Conivaptan

METLIN ID

Not Available

PubChem Compound

151171

PDB ID

Not Available

ChEBI ID

681850

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ali F, Raufi MA, Washington B, Ghali JK: Conivaptan: a dual vasopressin receptor v1a/v2 antagonist [corrected]. Cardiovasc Drug Rev. 2007 Fall;25(3):261-79. [PubMed:17919259 ]
Mao ZL, Stalker D, Keirns J: Pharmacokinetics of conivaptan hydrochloride, a vasopressin V(1A)/V(2)-receptor antagonist, in patients with euvolemic or hypervolemic hyponatremia and with or without congestive heart failure from a prospective, 4-day open-label study. Clin Ther. 2009 Jul;31(7):1542-50. doi: 10.1016/j.clinthera.2009.07.011. [PubMed:19695403 ]
Ghali JK, Farah JO, Daifallah S, Zabalawi HA, Zmily HD: Conivaptan and its role in the treatment of hyponatremia. Drug Des Devel Ther. 2009 Dec 29;3:253-68. [PubMed:20054444 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Ali F, Raufi MA, Washington B, Ghali JK: Conivaptan: a dual vasopressin receptor v1a/v2 antagonist [corrected]. Cardiovasc Drug Rev. 2007 Fall;25(3):261-79. [PubMed:17919259 ]

Enzyme Details

2. Vasopressin V1a receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl- inositol-calcium second messenger system. Has been involved in social behaviors, including affiliation and attachment
Gene Name:: AVPR1A
Uniprot ID:: P37288
Molecular weight:: 46799.1

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Ali F, Raufi MA, Washington B, Ghali JK: Conivaptan: a dual vasopressin receptor v1a/v2 antagonist [corrected]. Cardiovasc Drug Rev. 2007 Fall;25(3):261-79. [PubMed:17919259 ]
Wada K, Matsukawa U, Fujimori A, Arai Y, Sudoh K, Sasamata M, Miyata K: A novel vasopressin dual V1A/V2 receptor antagonist, conivaptan hydrochloride, improves hyponatremia in rats with syndrome of inappropriate secretion of antidiuretic hormone (SIADH). Biol Pharm Bull. 2007 Jan;30(1):91-5. [PubMed:17202666 ]
Walter KA: Conivaptan: new treatment for hyponatremia. Am J Health Syst Pharm. 2007 Jul 1;64(13):1385-95. [PubMed:17592003 ]
Mao ZL, Stalker D, Keirns J: Pharmacokinetics of conivaptan hydrochloride, a vasopressin V(1A)/V(2)-receptor antagonist, in patients with euvolemic or hypervolemic hyponatremia and with or without congestive heart failure from a prospective, 4-day open-label study. Clin Ther. 2009 Jul;31(7):1542-50. doi: 10.1016/j.clinthera.2009.07.011. [PubMed:19695403 ]
Ghali JK, Koren MJ, Taylor JR, Brooks-Asplund E, Fan K, Long WA, Smith N: Efficacy and safety of oral conivaptan: a V1A/V2 vasopressin receptor antagonist, assessed in a randomized, placebo-controlled trial in patients with euvolemic or hypervolemic hyponatremia. J Clin Endocrinol Metab. 2006 Jun;91(6):2145-52. Epub 2006 Mar 7. [PubMed:16522696 ]
Annane D, Decaux G, Smith N: Efficacy and safety of oral conivaptan, a vasopressin-receptor antagonist, evaluated in a randomized, controlled trial in patients with euvolemic or hypervolemic hyponatremia. Am J Med Sci. 2009 Jan;337(1):28-36. doi: 10.1097/MAJ.0b013e31817b8148. [PubMed:19057376 ]
Ghali JK, Farah JO, Daifallah S, Zabalawi HA, Zmily HD: Conivaptan and its role in the treatment of hyponatremia. Drug Des Devel Ther. 2009 Dec 29;3:253-68. [PubMed:20054444 ]
Ali F, Guglin M, Vaitkevicius P, Ghali JK: Therapeutic potential of vasopressin receptor antagonists. Drugs. 2007;67(6):847-58. [PubMed:17428103 ]
Hoque MZ, Arumugham P, Huda N, Verma N, Afiniwala M, Karia DH: Conivaptan: promise of treatment in heart failure. Expert Opin Pharmacother. 2009 Sep;10(13):2161-9. doi: 10.1517/14656560903173237. [PubMed:19663609 ]

Enzyme Details

3. Vasopressin V2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate adenylate cyclase
Gene Name:: AVPR2
Uniprot ID:: P30518
Molecular weight:: 40278.6

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Wada K, Fujimori A, Matsukawa U, Arai Y, Sudoh K, Yatsu T, Sasamata M, Miyata K: Intravenous administration of conivaptan hydrochloride improves cardiac hemodynamics in rats with myocardial infarction-induced congestive heart failure. Eur J Pharmacol. 2005 Jan 10;507(1-3):145-51. Epub 2005 Jan 1. [PubMed:15659304 ]
Palm C, Pistrosch F, Herbrig K, Gross P: Vasopressin antagonists as aquaretic agents for the treatment of hyponatremia. Am J Med. 2006 Jul;119(7 Suppl 1):S87-92. [PubMed:16843091 ]
Ali F, Raufi MA, Washington B, Ghali JK: Conivaptan: a dual vasopressin receptor v1a/v2 antagonist [corrected]. Cardiovasc Drug Rev. 2007 Fall;25(3):261-79. [PubMed:17919259 ]
Wada K, Matsukawa U, Fujimori A, Arai Y, Sudoh K, Sasamata M, Miyata K: A novel vasopressin dual V1A/V2 receptor antagonist, conivaptan hydrochloride, improves hyponatremia in rats with syndrome of inappropriate secretion of antidiuretic hormone (SIADH). Biol Pharm Bull. 2007 Jan;30(1):91-5. [PubMed:17202666 ]
Walter KA: Conivaptan: new treatment for hyponatremia. Am J Health Syst Pharm. 2007 Jul 1;64(13):1385-95. [PubMed:17592003 ]
Mao ZL, Stalker D, Keirns J: Pharmacokinetics of conivaptan hydrochloride, a vasopressin V(1A)/V(2)-receptor antagonist, in patients with euvolemic or hypervolemic hyponatremia and with or without congestive heart failure from a prospective, 4-day open-label study. Clin Ther. 2009 Jul;31(7):1542-50. doi: 10.1016/j.clinthera.2009.07.011. [PubMed:19695403 ]
Ghali JK, Koren MJ, Taylor JR, Brooks-Asplund E, Fan K, Long WA, Smith N: Efficacy and safety of oral conivaptan: a V1A/V2 vasopressin receptor antagonist, assessed in a randomized, placebo-controlled trial in patients with euvolemic or hypervolemic hyponatremia. J Clin Endocrinol Metab. 2006 Jun;91(6):2145-52. Epub 2006 Mar 7. [PubMed:16522696 ]
Annane D, Decaux G, Smith N: Efficacy and safety of oral conivaptan, a vasopressin-receptor antagonist, evaluated in a randomized, controlled trial in patients with euvolemic or hypervolemic hyponatremia. Am J Med Sci. 2009 Jan;337(1):28-36. doi: 10.1097/MAJ.0b013e31817b8148. [PubMed:19057376 ]
Ghali JK, Farah JO, Daifallah S, Zabalawi HA, Zmily HD: Conivaptan and its role in the treatment of hyponatremia. Drug Des Devel Ther. 2009 Dec 29;3:253-68. [PubMed:20054444 ]
Ali F, Guglin M, Vaitkevicius P, Ghali JK: Therapeutic potential of vasopressin receptor antagonists. Drugs. 2007;67(6):847-58. [PubMed:17428103 ]
Hoque MZ, Arumugham P, Huda N, Verma N, Afiniwala M, Karia DH: Conivaptan: promise of treatment in heart failure. Expert Opin Pharmacother. 2009 Sep;10(13):2161-9. doi: 10.1517/14656560903173237. [PubMed:19663609 ]

Showing metabocard for Conivaptan (HMDB0015010)

MOL for HMDB0015010 (Conivaptan)

3D MOL for HMDB0015010 (Conivaptan)

3D SDF for HMDB0015010 (Conivaptan)

3D-SDF for HMDB0015010 (Conivaptan)

PDB for HMDB0015010 (Conivaptan)

3D PDB for HMDB0015010 (Conivaptan)

SMILES for HMDB0015010 (Conivaptan)

INCHI for HMDB0015010 (Conivaptan)

Structure for HMDB0015010 (Conivaptan)

3D Structure for HMDB0015010 (Conivaptan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References