CFam Chemical Families Database
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You are searching for "CFAMM00310339" in compound.

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Click on CFAM IDs and names to search or view in CFAM, click on external IDs to view the entity in its source database.

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CFAM Mol ID CFAMM00310339
Family CFFBM328 Beta-secretase 1 and Cathepsin D inhibitor 3ixk family
Superfamily CFSBM203 Beta-secretase 1 and Beta-secretase 2 Binder Superfamily
Class CFCBM78 Class 3128
External ID CHEMBL500876 External Source CHEMBL
PubChem CID 25113163 Functional Category Bioactive
Molecule Name 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylic acid
IUPAC Name 5-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]benzene-1,3-dicarboxylic acid
Synonyms CHEBI:613892
InChi InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35+,37+/m1/s1
InChiKey XYKCBRCSBVZGIL-YGZSNBDOSA-N
Formula C42H45F2N5O12S Molecular Weight 881.89
Cross Link CHEMBL500876
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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