CFAM Mol ID	CFAMM00320128
Family	CFFBM1153 Thymidylate synthase inhibitor (2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid family
Superfamily	CFSBM78 Thymidylate synthase Binder Superfamily
Class	CFCCD440 Class 1253
External ID	CHEMBL170789	External Source	CHEMBL
PubChem CID	44381019	Functional Category	Bioactive
Molecule Name	(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
IUPAC Name	(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
Synonyms	CHEBI:381410
InChi	InChI=1S/C30H31N5O9.C2HF3O2/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38;3-2(4,5)1(6)7/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40);(H,6,7)/t23-,24+;/m1./s1
InChiKey	WNDVTFYGTFPZBO-ITNPDYSASA-N
Formula	C30H31N5O9.C2HF3O2	Molecular Weight	719.62
Cross Link	CHEMBL170789
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

48709 visits since 2014 .........

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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