Chemical Components in the PDB

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PVU : Summary

Code

PVU

One-letter code

X

Molecule name

1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
OpenEye OEToolkits 2.0.7 ~{N}-[[2-[(3-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-3-yl-methanamine

Formula

C20 H19 Cl N2 O

Formal charge

0

Molecular weight

338.831 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)COc1ccccc1CNCc1cccnc1
SMILES CACTVS 3.385 Clc1cccc(COc2ccccc2CNCc3cccnc3)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CNCc2cccnc2)OCc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(COc2ccccc2CNCc3cccnc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CNCc2cccnc2)OCc3cccc(c3)Cl

IUPAC 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

IUPAC InChI key

VMYKVGAJFNTRAQ-UHFFFAOYSA-N
PVU

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-31

Last modified at

2022-09-09

Status

Released

Obsoleted

Not Assigned