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BioLiP

PDB CCD ID: RQQ
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O2
InChI: InChI=1S/C17H15N3O2/c1-22-14-5-2-12(3-6-14)11-20-17(21)13-4-7-15-16(10-13)19-9-8-18-15/h2-10H,11H2,1H3,(H,20,21)
InChIKey: CQHKQYSHFWCLKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CNC(=O)c2ccc3c(c2)nccn3
ACDLabs 12.01O=C(c1cc2nccnc2cc1)NCc3ccc(OC)cc3
Name:N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
ChEMBL: CHEMBL1456597
ZINC: ZINC000000414746
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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