CFAM Mol ID	CFAMM00320169
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	CHEMBL367732	External Source	CHEMBL
PubChem CID	44381597	Functional Category	Bioactive
Molecule Name	(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
IUPAC Name	(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
Synonyms	CHEBI:382701
InChi	InChI=1S/C29H33N5O9.C2HF3O2/c1-15-12-23-20(27(39)31-16(2)30-23)13-18(15)14-34(3)19-6-4-17(5-7-19)26(38)33-22(29(42)43)8-10-24(35)32-21(28(40)41)9-11-25(36)37;3-2(4,5)1(6)7/h4-7,12-13,21-22H,8-11,14H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39);(H,6,7)/t21-,22+;/m1./s1
InChiKey	ASSQASKTDAFCGZ-NSLUPJTDSA-N
Formula	C29H33N5O9.C2HF3O2	Molecular Weight	709.62
Cross Link	CHEMBL367732
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

27399 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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