CFam Chemical Families Database
BIDD Pharmainformatics Databases
 
   
You are searching for "CFAMM00017244" in compound.

Total 1 results found.

Click on CFAM IDs and names to search or view in CFAM, click on external IDs to view the entity in its source database.

Search Results

CFAM Mol ID CFAMM00017244
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 CHEMBL563461 External Source CHEMBL
PubChem CID 45272264 Functional Category Bioactive
Molecule Name (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-16-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
IUPAC Name (4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34R)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-13-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-16-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
Synonyms CHEBI:665210
InChi InChI=1S/C75H98N14O16S2/c1-42(2)78-37-49-25-23-47(24-26-49)35-59-71(101)89-75(5,44(4)92)74(105)87-58(34-48-27-29-51(93)30-28-48)69(99)88-63(43(3)91)72(102)85-61(39-90)70(100)86-62(73(103)104)41-107-106-40-53(77)64(94)80-55(22-14-15-31-76)65(95)81-56(32-45-16-8-6-9-17-45)66(96)82-57(33-46-18-10-7-11-19-46)67(97)84-60(68(98)83-59)36-50-38-79-54-21-13-12-20-52(50)54/h6-13,16-21,23-30,38,42-44,53,55-63,78-79,90-93H,14-15,22,31-37,39-41,76-77H2,1-5H3,(H,80,94)(H,81,95)(H,82,96)(H,83,98)(H,84,97)(H,85,102)(H,86,100)(H,87,105)(H,88,99)(H,89,101)(H,103,104)/t43-,44-,53+,55+,56+,57+,58+,59+,60-,61+,62+,63+,75+/m1/s1
InChiKey DZDQWFNMESAOEG-CGJUFGRASA-N
Formula C75H98N14O16S2 Molecular Weight 1515.79
Cross Link CHEMBL563461
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
 

 

27669 visits since 2014 .........

 



Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


All rights reserved.

   
 
 
Computer-aided Drug Design
about BIDD |  databases |  software |  teaching |  research |  links

 

Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543

hdnkeywordtype:MiniFieldStorage('hdnkeywordtype', 'compound'),None, hdnkeywordtype, compound|txtsearch:MiniFieldStorage('txtsearch', 'CFAMM00017244'),None, txtsearch, CFAMM00017244|