CFam Chemical Families Database
BIDD Pharmainformatics Databases
 
   
You are searching for "CFAMM00094799" 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 CFAMM00094799
Family CFFAD678 Gastrin/cholecystokinin type B receptor ligand oligopeptide Ceruletide Family
Superfamily CFSAD574 peptide hormone ligand peptide Ceruletide Lanreotide Superfamily
Class CFCAD85 Class 85
External ID CHEMBL1161768 External Source CHEMBL
PubChem CID 44400109 Functional Category Bioactive
Molecule Name (2S)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-19-[[2-[[(4R)-4-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyoxan-2-yl]methylamino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
IUPAC Name (2S)-2-[[(4R,7S,10S,13R,16S)-10-(4-aminobutyl)-19-[[2-[[(4R)-4-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxyoxan-2-yl]methylamino]-3-phenylpropanoyl]amino]-7-(1-hydroxyethyl)-16-[(4-hydroxy-3-iodophenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
Synonyms DNC005449
InChi InChI=1S/C67H93IN10O27S2/c1-29(81)47-63(97)76-42(62(96)78-48(30(2)82)64(98)99)27-107-106-26-41(61(95)73-39(20-32-15-16-43(83)35(68)18-32)59(93)74-40(21-33-22-70-36-13-7-6-12-34(33)36)60(94)72-37(57(91)77-47)14-8-9-17-69)75-58(92)38(19-31-10-4-3-5-11-31)71-28-67(100)56(90)54(44(84)25-101-67)104-66-53(89)51(87)55(46(24-80)103-66)105-65-52(88)50(86)49(85)45(23-79)102-65/h3-7,10-13,15-16,18,22,29-30,37-42,44-56,65-66,70-71,79-90,100H,8-9,14,17,19-21,23-28,69H2,1-2H3,(H,72,94)(H,73,95)(H,74,93)(H,75,92)(H,76,97)(H,77,91)(H,78,96)(H,98,99)/t29?,30?,37-,38?,39-,40+,41?,42-,44?,45?,46?,47-,48-,49+,50-,51+,52?,53?,54+,55+,56?,65-,66-,67?/m0/s1
InChiKey MGULBRZEATXHGH-KZFNIDOVSA-N
Formula C67H93IN10O27S2 Molecular Weight 1661.54
Cross Link CHEMBL1161768
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
 

 

27400 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', 'CFAMM00094799'),None, txtsearch, CFAMM00094799|