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BioLiP

PDB CCD ID: Y80
Number of entries in BioLiP: 1
Chemical formula: C24 H20 N2 O3
InChI: InChI=1S/C24H20N2O3/c1-29-19-13-11-17(12-14-19)15-20(18-7-3-2-4-8-18)24(28)26-16-23(27)25-21-9-5-6-10-22(21)26/h2-15H,16H2,1H3,(H,25,27)/b20-15+
InChIKey: WQITZMVRSQPEBE-HMMYKYKNSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@H]c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)C=C(C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
CACTVS 3.385COc1ccc(cc1)\C=C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c3cccc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O)N3CC(=O)Nc4c3cccc4
Name:4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL: CHEMBL3589468
ZINC: ZINC000013847054
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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