CFam Chemical Families Database
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You are searching for "CFAMM00017341" in compound.

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CFAM Mol ID CFAMM00017341
Family CFFAD87 Gonadotropin-releasing hormone receptor Ligand decapeptide analog Cetrorelix Family
Superfamily CFSAD85 Gonadotropin-releasing hormone receptor Ligand Cetrorelix Superfamily
Class CFCAD85 Class 85
External ID CHEMBL557288 External Source CHEMBL
PubChem CID 45273129 Functional Category Bioactive
Molecule Name (2S)-2-[[(3R,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
IUPAC Name (2S)-2-[[(3R,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-[[(2S)-2-amino-3-(4-carbamoylphenyl)propanoyl]amino]-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1,2-dithia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
Synonyms CHEBI:667037
InChi InChI=1S/C58H67N11O12S2/c1-31(70)48-55(78)69-57(56(79)66-46(58(80)81)27-34-15-18-35-8-2-3-9-37(35)24-34)83-82-30-47(67-50(73)41(60)25-32-13-19-36(20-14-32)49(61)72)54(77)64-44(26-33-16-21-39(71)22-17-33)52(75)65-45(28-38-29-62-42-11-5-4-10-40(38)42)53(76)63-43(51(74)68-48)12-6-7-23-59/h2-5,8-11,13-22,24,29,31,41,43-48,57,62,70-71H,6-7,12,23,25-28,30,59-60H2,1H3,(H2,61,72)(H,63,76)(H,64,77)(H,65,75)(H,66,79)(H,67,73)(H,68,74)(H,69,78)(H,80,81)/t31-,41+,43+,44+,45-,46+,47-,48+,57-/m1/s1
InChiKey JMBYEHMDWDTQHV-VIVICMESSA-N
Formula C58H67N11O12S2 Molecular Weight 1174.35
Cross Link CHEMBL557288
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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