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BioLiP

PDB CCD ID: PVU
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N2 O
InChI: InChI=1S/C20H19ClN2O/c21-19-8-3-5-16(11-19)15-24-20-9-2-1-7-18(20)14-23-13-17-6-4-10-22-12-17/h1-12,23H,13-15H2
InChIKey: VMYKVGAJFNTRAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(COc2ccccc2CNCc3cccnc3)c1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNCc2cccnc2)OCc3cccc(c3)Cl
ACDLabs 12.01Clc1cccc(c1)COc1ccccc1CNCc1cccnc1
Name:1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
ZINC: ZINC000040732574
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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