CFam Chemical Families Database
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You are searching for "CFAMM00433376" in compound.

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CFAM Mol ID CFAMM00433376
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 CHEMBL307936 External Source CHEMBL
PubChem CID 44314904 Functional Category Bioactive
Molecule Name 2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
IUPAC Name 2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
Synonyms CHEBI:221519
InChi InChI=1S/C30H43N5O5S/c1-17-8-7-9-18(2)35(17)30(40)34-26(20-12-13-20)28(37)33-25(27(36)32-24(29(38)39)14-15-41-4)16-22-19(3)31-23-11-6-5-10-21(22)23/h5-6,10-11,17-18,20,24-26,31H,7-9,12-16H2,1-4H3,(H,32,36)(H,33,37)(H,34,40)(H,38,39)/t17-,18+,24?,25-,26?/m1/s1
InChiKey XUXCOWLSMHJSSY-OTQGITMZSA-N
Formula C30H43N5O5S Molecular Weight 585.76
Cross Link CHEMBL307936
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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