CFam Chemical Families Database
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You are searching for "CFAMM00333205" in compound.

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CFAM Mol ID CFAMM00333205
Family CFFBM2366 Gastrin/cholecystokinin type B receptor and Cholecystokinin receptor type A ligand (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]-2-methylbenzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid family
Superfamily CFSID1153 C-C chemokine receptor type 2 Ligand NSC-651016 Superfamily
Class CFCAD8 Class 8
External ID CHEMBL331408 External Source CHEMBL
PubChem CID 44348650 Functional Category Bioactive
Molecule Name (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
IUPAC Name (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[3-[[(2S)-2-(carboxyamino)-3-(4-sulfophenyl)propanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Synonyms CHEBI:304357
InChi InChI=1S/C46H50N8O13S2/c1-68-19-18-34(42(59)53-38(24-39(55)56)45(62)51-35(40(47)57)20-26-8-3-2-4-9-26)50-44(61)37(23-29-25-48-33-13-6-5-12-32(29)33)52-41(58)28-10-7-11-30(22-28)49-43(60)36(54-46(63)64)21-27-14-16-31(17-15-27)69(65,66)67/h2-17,22,25,34-38,48,54H,18-21,23-24H2,1H3,(H2,47,57)(H,49,60)(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,55,56)(H,63,64)(H,65,66,67)/t34-,35-,36-,37-,38-/m0/s1
InChiKey MYIFBJRCKAELDY-LQWITFIISA-N
Formula C46H50N8O13S2 Molecular Weight 987.07
Cross Link CHEMBL331408
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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