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BioLiP

PDB CCD ID: C1V
Number of entries in BioLiP: 12
Chemical formula: C20 H12 N2 O3 S
InChI: InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
InChIKey: CTESJDQKVOEUOY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
ACDLabs 12.01N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O
Name:3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
ChEMBL: CHEMBL512504
ZINC: ZINC000019862631
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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