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BioLiP

PDB CCD ID: K5U
Number of entries in BioLiP: 1
Chemical formula: C16 H13 Cl N4 O S
InChI: InChI=1S/C16H13ClN4OS/c17-12-6-1-2-7-13(12)20-16-21-14(10-23-16)15(22)19-9-11-5-3-4-8-18-11/h1-8,10H,9H2,(H,19,22)(H,20,21)
InChIKey: VDDLYKLMQUPGRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)Nc2nc(cs2)C(=O)NCc3ccccn3)Cl
CACTVS 3.385Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3
Name:2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
ZINC: ZINC000000819398
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).
  • 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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