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BioLiP

PDB CCD ID: IWI
Number of entries in BioLiP: 1
Chemical formula: C11 H8 Cl N O2 S
InChI: InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15)
InChIKey: ZBNUTHSDOUCIJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1csc(Cc2cccc(Cl)c2)n1
ACDLabs 12.01O=C(O)c1csc(Cc2cc(Cl)ccc2)n1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)Cc2nc(cs2)C(=O)O
Name:2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
ZINC: ZINC000036220696
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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