CFam Chemical Families Database
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You are searching for "CFAMM00433366" in compound.

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CFAM Mol ID CFAMM00433366
Family CFFBM15322 Endothelin-1 receptor and Endothelin B receptor ligand 2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid family
Superfamily CFSBM5309 Prothrombin and Endothelin-1 receptor Binder Superfamily
Class CFCCD64 Class 877
External ID CHEMBL72891 External Source CHEMBL
PubChem CID 44315007 Functional Category Bioactive
Molecule Name 2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-propylsulfanylpropanoic acid
IUPAC Name 2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-propylsulfanylpropanoic acid
Synonyms CHEBI:221707
InChi InChI=1S/C31H46BrN5O5S/c1-6-14-43-17-26(30(40)41)35-29(39)25(16-22-21-12-7-8-13-23(21)33-27(22)32)34-28(38)24(15-18(2)3)36-31(42)37-19(4)10-9-11-20(37)5/h7-8,12-13,18-20,24-26,33H,6,9-11,14-17H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24?,25-,26?/m1/s1
InChiKey AEOGPKLNXHHMSN-LQLVQKTKSA-N
Formula C31H46BrN5O5S Molecular Weight 680.70
Cross Link CHEMBL72891
Structure

Statistics of CFAM Database

 
CFAM currently contains 490,279 molecules in 87,136 families, 34,880 superfamilies and 11,643 classes.
 

How to cite our database

 
C. Zhang, L. Tao, C. Qin, P. Zhang, S.Y. Chen, X. Zeng, F. Xu, Z. Chen, S.Y. Yang and Y.Z. CFam: A Chemical Families Database Based on Iterative Selection of Functional Seeds and Seed-Directed Compound Clustering. Nucl. Acids Res. 43 (D1): D558-D565 (2015) (First published online: November 20, 2014).
 

Last update by

 
2014.08.29
 

 

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Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


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