CFAM Mol ID	CFAMM00433365
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	CHEMBL305524	External Source	CHEMBL
PubChem CID	44315008	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-ethylsulfanylpropanoic 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-ethylsulfanylpropanoic acid
Synonyms	CHEBI:221708
InChi	InChI=1S/C30H44BrN5O5S/c1-6-42-16-25(29(39)40)34-28(38)24(15-21-20-12-7-8-13-22(20)32-26(21)31)33-27(37)23(14-17(2)3)35-30(41)36-18(4)10-9-11-19(36)5/h7-8,12-13,17-19,23-25,32H,6,9-11,14-16H2,1-5H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t18-,19+,23?,24-,25?/m1/s1
InChiKey	LZBDEPUGFFURHL-JIJGDNSHSA-N
Formula	C30H44BrN5O5S	Molecular Weight	666.67
Cross Link	CHEMBL305524
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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