CFam Chemical Families Database
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You are searching for "CFAMM00222180" in compound.

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CFAM Mol ID CFAMM00222180
Family CFFID911 Cathepsin F Inhibitor Benzoyl-tyrosine-alanine-methyl Ketone Family
Superfamily CFSID746 Cathepsin F Inhibitor Benzoyl-tyrosine-alanine-methyl Ketone Superfamily
Class CFCID331 Class 1681
External ID CHEMBL1790779 External Source CHEMBL
PubChem CID 56675163 Functional Category Bioactive
Molecule Name (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
IUPAC Name (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Synonyms
InChi InChI=1S/C55H77N9O21/c1-25(2)42(62-51(76)38(22-41(71)72)61-50(75)37(21-33-14-12-11-13-15-33)60-48(73)27(5)59-49(74)36(56)20-34-16-18-35(69)19-17-34)53(78)63-43(26(3)4)54(79)64-44(52(77)58-23-40(57)70)28(6)81-55-47(84-32(10)68)46(83-31(9)67)45(82-30(8)66)39(85-55)24-80-29(7)65/h11-19,25-28,36-39,42-47,55,69H,20-24,56H2,1-10H3,(H2,57,70)(H,58,77)(H,59,74)(H,60,73)(H,61,75)(H,62,76)(H,63,78)(H,64,79)(H,71,72)/t27-,28+,36+,37+,38+,39+,42+,43+,44+,45+,46-,47+,55+/m1/s1
InChiKey ITHFVVNDRLMZIL-XNVUXVICSA-N
Formula C55H77N9O21 Molecular Weight 1200.25
Cross Link CHEMBL1790779
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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