CFam Chemical Families Database
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You are searching for "CFAMM00434002" in compound.

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CFAM Mol ID CFAMM00434002
Family CFFBM15428 Pol polyprotein inhibitor AC1LALH8 family
Superfamily CFSAD343 Glucan synthesis regulatory protein Inhibitor Anidulafungin Superfamily
Class CFCAD322 Class 322
External ID CHEMBL309175 External Source CHEMBL
PubChem CID 515901 Functional Category Bioactive
Molecule Name AC1LALH8
IUPAC Name (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Synonyms Ro 31-8959 (Saquinavir) analog 41;(3S,4aS,8aS)-N-(tert-Butyl)-2-[(2R,3S)-2-hydroxy-3-({N-[(4-oxo-4H-chromen-2-yl)carbonyl]-L-valyl}amino)-4-phenylbutyl]decahydroisoquinoline-3-carboxamide;(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
InChi InChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t26-,27+,29-,30-,32+,35-/m0/s1
InChiKey KECQKQUDKBXADS-YYOAKOJNSA-N
Formula C39H52N4O6 Molecular Weight 672.85
Cross Link CHEMBL309175
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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