CFam Chemical Families Database
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You are searching for "CFAMM00017390" in compound.

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CFAM Mol ID CFAMM00017390
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 CHEMBL411001 External Source CHEMBL
PubChem CID 44388036 Functional Category Bioactive
Molecule Name (1R,4S,7R,12S,15R,18R,21R,24S,27S,30R,33S)-12-amino-15-(4-aminobutyl)-18-benzyl-30-[(1R)-1-hydroxyethyl]-33-[(4-hydroxy-2-iodophenyl)methyl]-4-(hydroxymethyl)-24-(1H-indol-3-ylmethyl)-2,5,13,16,19,22,25,28,31,34,43-undecaoxo-27-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-9,10-dithia-3,6,14,17,20,23,26,29,32,35,42-undecazabicyclo[19.14.10]pentatetracontane-7-carboxamide
IUPAC Name (1R,4S,7R,12S,15R,18R,21R,24S,27S,30R,33S)-12-amino-15-(4-aminobutyl)-18-benzyl-30-[(1R)-1-hydroxyethyl]-33-[(4-hydroxy-2-iodophenyl)methyl]-4-(hydroxymethyl)-24-(1H-indol-3-ylmethyl)-2,5,13,16,19,22,25,28,31,34,43-undecaoxo-27-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-9,10-dithia-3,6,14,17,20,23,26,29,32,35,42-undecazabicyclo[19.14.10]pentatetracontane-7-carboxamide
Synonyms CHEBI:397807
InChi InChI=1S/C74H101IN16O15S2/c1-41(2)80-36-45-23-21-44(22-24-45)32-57-72(104)91-63(42(3)93)74(106)88-58(33-46-25-26-48(94)35-50(46)75)70(102)83-54-19-9-4-5-14-30-79-62(95)28-27-55(68(100)87-59(71(103)86-57)34-47-37-81-52-18-11-10-17-49(47)52)84-69(101)56(31-43-15-7-6-8-16-43)85-66(98)53(20-12-13-29-76)82-65(97)51(77)39-107-108-40-61(64(78)96)90-73(105)60(38-92)89-67(54)99/h6-8,10-11,15-18,21-26,35,37,41-42,51,53-61,63,80-81,92-94H,4-5,9,12-14,19-20,27-34,36,38-40,76-77H2,1-3H3,(H2,78,96)(H,79,95)(H,82,97)(H,83,102)(H,84,101)(H,85,98)(H,86,103)(H,87,100)(H,88,106)(H,89,99)(H,90,105)(H,91,104)/t42-,51-,53-,54-,55-,56-,57+,58+,59+,60+,61+,63-/m1/s1
InChiKey YQSCCVSVSHVPDQ-LFOBGNSQSA-N
Formula C74H101IN16O15S2 Molecular Weight 1645.73
Cross Link CHEMBL411001
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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