CFam Chemical Families Database
BIDD Pharmainformatics Databases
 
   
You are searching for "CFAMM00133371" 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 CFAMM00133371
Family CFFCD81 B2 bradykinin receptor Ligand Icatibant Family
Superfamily CFSCD75 B2 bradykinin receptor Ligand Icatibant Superfamily
Class CFCAD645 Class 645
External ID CHEMBL427805 External Source CHEMBL
PubChem CID 44355257 Functional Category Bioactive
Molecule Name (2S)-2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-oxoazepan-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
IUPAC Name (2S)-2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-oxoazepan-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Synonyms CHEBI:321670
InChi InChI=1S/C48H79N19O13S/c49-28(9-3-14-56-46(50)51)38(72)62-30(11-4-15-57-47(52)53)43(77)66-18-6-13-34(66)44(78)67-23-26(69)20-35(67)41(75)59-22-36(70)61-32(21-27-8-7-19-81-27)39(73)64-33(25-68)40(74)63-29-10-1-2-17-65(42(29)76)24-37(71)60-31(45(79)80)12-5-16-58-48(54)55/h7-8,19,26,28-35,68-69H,1-6,9-18,20-25,49H2,(H,59,75)(H,60,71)(H,61,70)(H,62,72)(H,63,74)(H,64,73)(H,79,80)(H4,50,51,56)(H4,52,53,57)(H4,54,55,58)/t26?,28-,29-,30+,31+,32+,33+,34+,35+/m1/s1
InChiKey BBTJSBHPKQVVCA-LJYFWCKBSA-N
Formula C48H79N19O13S Molecular Weight 1162.33
Cross Link CHEMBL427805
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
 

 

27514 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', 'CFAMM00133371'),None, txtsearch, CFAMM00133371|