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BioLiP

PDB CCD ID: J7J
Number of entries in BioLiP: 1
Chemical formula: C18 H13 Br Cl N5 O2 S
InChI: InChI=1S/C18H13BrClN5O2S/c19-16-13(5-4-10-2-1-3-11(6-10)9-26)25-28-17(16)24-18(27)23-14-7-15(20)22-8-12(14)21/h1-3,6-8,26H,9,21H2,(H2,22,23,24,27)
InChIKey: SCBJKSKAVQQJMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ncc(c1NC(=O)Nc2c(c(ns2)C#Cc3cc(CO)ccc3)Br)N)Cl
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C#Cc2c(c(sn2)NC(=O)Nc3cc(ncc3N)Cl)Br)CO
CACTVS 3.385Nc1cnc(Cl)cc1NC(=O)Nc2snc(C#Cc3cccc(CO)c3)c2Br
Name:N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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