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BioLiP

PDB CCD ID: 1R9
Number of entries in BioLiP: 2
Chemical formula: C21 H18 Cl N3 O2 S
InChI: InChI=1S/C21H18ClN3O2S/c1-12-6-7-13(19(26)24-14-8-9-14)10-17(12)25-20(27)18-11-23-21(28-18)15-4-2-3-5-16(15)22/h2-7,10-11,14H,8-9H2,1H3,(H,24,26)(H,25,27)
InChIKey: ZQXGAYYYCBUPSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CC1)c2cc(c(cc2)C)NC(=O)c3sc(nc3)c4c(Cl)cccc4
OpenEye OEToolkits 1.7.6Cc1ccc(cc1NC(=O)c2cnc(s2)c3ccccc3Cl)C(=O)NC4CC4
CACTVS 3.370Cc1ccc(cc1NC(=O)c2sc(nc2)c3ccccc3Cl)C(=O)NC4CC4
Name:2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
ChEMBL: CHEMBL2401978
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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