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BioLiP

PDB CCD ID: Y81
Number of entries in BioLiP: 1
Chemical formula: C20 H15 N3 O2
InChI: InChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
InChIKey: JAGBWIHWQBQGAX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c3cccc4
ACDLabs 12.01O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4
Name:4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL: CHEMBL3589485
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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