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BioLiP

PDB CCD ID: B8P
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O3
InChI: InChI=1S/C17H15N3O3/c21-16(22)9-8-15-17(23-11-12-5-3-4-10-18-12)20-14-7-2-1-6-13(14)19-15/h1-7,10H,8-9,11H2,(H,21,22)
InChIKey: TXJSUZJFIYIMRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(c(n2)OCc3ccccn3)CCC(=O)O
ACDLabs 12.01c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3
CACTVS 3.385OC(=O)CCc1nc2ccccc2nc1OCc3ccccn3
Name:3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
ChEMBL: CHEMBL4095967
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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