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BioLiP

PDB CCD ID: 9BY
Number of entries in BioLiP: 2
Chemical formula: C12 H9 N3 O2 S
InChI: InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)
InChIKey: QJFKGTPZZBLCJY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2CC(=O)O)c3cscn3
ACDLabs 12.01n3c(c2n(c1ccccc1n2)CC(O)=O)csc3
CACTVS 3.385OC(=O)Cn1c2ccccc2nc1c3cscn3
Name:[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid
ChEMBL: CHEMBL1403557
ZINC: ZINC000003426368
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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