CFam Chemical Families Database
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You are searching for "CFAMM00278016" in compound.

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CFAM Mol ID CFAMM00278016
Family CFFID2860 Integrin alpha-V Inhibitor C[rgdf-(3s)-carboxymorpholine] Family
Superfamily CFSID192 Integrin alpha-V and Integrin beta-3 Binder Superfamily
Class CFCAD260 Class 260
External ID CHEMBL414293 External Source CHEMBL
PubChem CID 44301661 Functional Category Bioactive
Molecule Name (4S,7S,13S,16S,19S,22S,25S,34S,37S)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-34-benzyl-13,22-bis[(2S)-butan-2-yl]-19-(carboxymethyl)-16,25-bis[3-(diaminomethylideneamino)propyl]-7-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
IUPAC Name (4S,7S,13S,16S,19S,22S,25S,34S,37S)-37-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-34-benzyl-13,22-bis[(2S)-butan-2-yl]-19-(carboxymethyl)-16,25-bis[3-(diaminomethylideneamino)propyl]-7-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Synonyms CHEBI:192012
InChi InChI=1S/C64H106N24O20S2/c1-6-31(3)48-59(105)77-26-45(92)78-33(5)50(96)86-43(61(107)108)30-110-109-29-42(85-57(103)41(28-90)84-56(102)40(27-89)83-51(97)35(65)16-11-19-72-62(66)67)58(104)81-38(22-34-14-9-8-10-15-34)52(98)76-24-44(91)75-25-46(93)79-36(17-12-20-73-63(68)69)53(99)88-49(32(4)7-2)60(106)82-39(23-47(94)95)55(101)80-37(54(100)87-48)18-13-21-74-64(70)71/h8-10,14-15,31-33,35-43,48-49,89-90H,6-7,11-13,16-30,65H2,1-5H3,(H,75,91)(H,76,98)(H,77,105)(H,78,92)(H,79,93)(H,80,101)(H,81,104)(H,82,106)(H,83,97)(H,84,102)(H,85,103)(H,86,96)(H,87,100)(H,88,99)(H,94,95)(H,107,108)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t31-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42+,43+,48-,49-/m0/s1
InChiKey AMTRDAGYBPKFPS-GRCLCJPMSA-N
Formula C64H106N24O20S2 Molecular Weight 1595.81
Cross Link CHEMBL414293
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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