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BioLiP

PDB CCD ID: ZRM
Number of entries in BioLiP: 2
Chemical formula: C18 H12 N2 O2 S
InChI: InChI=1S/C18H12N2O2S/c21-13-3-1-11(2-4-13)15-10-20-18(22)14-9-16(23-17(14)15)12-5-7-19-8-6-12/h1-10,21H,(H,20,22)
InChIKey: CCZJKJIDVXAPAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1cc(sc1C(=CN2)c3ccc(O)cc3)c4ccncc4
CACTVS 3.385Oc1ccc(cc1)C2=CNC(=O)c3cc(sc23)c4ccncc4
OpenEye OEToolkits 1.9.2c1cc(ccc1C2=CNC(=O)c3c2sc(c3)c4ccncc4)O
Name:7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
ChEMBL: CHEMBL1738953
ZINC: ZINC000066157017
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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