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BioLiP Library

PDB CCD ID: 80O
Number of entries in BioLiP: 3
Chemical formula: C20 H24 N4 O3
InChI: InChI=1S/C20H24N4O3/c1-26-16-5-2-4-14(12-16)13-18(21)24-19(25)17-6-3-9-23-20(17)27-15-7-10-22-11-8-15/h2-6,9,12,15,22H,7-8,10-11,13H2,1H3,(H2,21,24,25)
InChIKey: GRWVIKXCGQEZMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cccc(c1)CC(=N)NC(=O)c2cccnc2OC3CCNCC3
OpenEye OEToolkits 1.9.2[H]/N=C(/Cc1cccc(c1)OC)\NC(=O)c2cccnc2OC3CCNCC3
CACTVS 3.385COc1cccc(CC(=N)NC(=O)c2cccnc2OC3CCNCC3)c1
ACDLabs 12.01O=C(NC(=[N@H])Cc1cccc(OC)c1)c2c(nccc2)OC3CCNCC3
Name:N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-3-carboxamide
ZINC: ZINC000263620477
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)(download the PDF file).
  • 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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