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BioLiP

PDB CCD ID: WG8
Number of entries in BioLiP: 2
Chemical formula: C13 H10 N2 O3 S
InChI: InChI=1S/C13H10N2O3S/c16-10-3-1-2-7-4-5-8(14-11(7)10)12-15-9(6-19-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m1/s1
InChIKey: ORCRDPGEVSKAFA-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1CSC(=N1)c2ccc3cccc(O)c3n2
OpenEye OEToolkits 1.7.6c1cc2ccc(nc2c(c1)O)C3=NC(CS3)C(=O)O
OpenEye OEToolkits 1.7.6c1cc2ccc(nc2c(c1)O)C3=N[C@H](CS3)C(=O)O
ACDLabs 12.01O=C(O)C1N=C(SC1)c2nc3c(cc2)cccc3O
CACTVS 3.385OC(=O)[CH]1CSC(=N1)c2ccc3cccc(O)c3n2
Name:(4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
ChEMBL: CHEMBL3427183
ZINC: ZINC000263620855
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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