CFam Chemical Families Database
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You are searching for "CFAMM00318312" in compound.

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CFAM Mol ID CFAMM00318312
Family CFFBM996 Baculoviral IAP repeat-containing protein 2 and E3 ubiquitin-protein ligase XIAP inhibitor (3S,6S,10aS)-N-[(S)-[1-[10-[4-[(S)-[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]decyl]triazol-4-yl]-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide family
Superfamily CFSBM567 Baculoviral IAP repeat-containing protein 2 and E3 ubiquitin-protein ligase XIAP Binder Superfamily
Class CFCBM220 Class 3270
External ID CHEMBL2205249 External Source CHEMBL
PubChem CID 71454114 Functional Category Bioactive
Molecule Name (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
IUPAC Name (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(S)-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
Synonyms
InChi InChI=1S/C78H102N16O6.C2HF3O2/c1-5-63(79-3)73(95)85-71-59(49-81-47-55-25-11-7-12-26-55)37-39-61-41-43-67(93(61)77(71)99)75(97)83-69(57-29-15-9-16-30-57)65-51-91(89-87-65)45-21-19-23-53-33-35-54(36-34-53)24-20-22-46-92-52-66(88-90-92)70(58-31-17-10-18-32-58)84-76(98)68-44-42-62-40-38-60(50-82-48-56-27-13-8-14-28-56)72(78(100)94(62)68)86-74(96)64(6-2)80-4;3-2(4,5)1(6)7/h7-18,25-36,51-52,59-64,67-72,79-82H,5-6,19-24,37-50H2,1-4H3,(H,83,97)(H,84,98)(H,85,95)(H,86,96);(H,6,7)/t59-,60-,61+,62+,63+,64+,67+,68+,69+,70+,71+,72+;/m1./s1
InChiKey CJVMMTVGMCZTJT-QJSXJWEKSA-N
Formula C80H103F3N16O8 Molecular Weight 1473.77
Cross Link CHEMBL2205249
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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National University of Singapore, Singapore


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