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BioLiP

PDB CCD ID: 32J
Number of entries in BioLiP: 2
Chemical formula: C20 H11 Cl N2 O3 S
InChI: InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26)
InChIKey: JGMADXMPAZATOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O
ACDLabs 12.01N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O
CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N
Name:2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
Cl-A769662
ChEMBL: CHEMBL3957427
ZINC: ZINC000036424742
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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