Chemical Components in the PDB

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PVF : Summary

Code

PVF

One-letter code

X

Molecule name

1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
OpenEye OEToolkits 2.0.7 [3-[(4-chlorophenyl)methoxy]phenyl]methanamine

Formula

C14 H14 Cl N O

Formal charge

0

Molecular weight

247.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(COc2cc(CN)ccc2)cc1
SMILES CACTVS 3.385 NCc1cccc(OCc2ccc(Cl)cc2)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)OCc2ccc(cc2)Cl)CN
Canonical SMILES CACTVS 3.385 NCc1cccc(OCc2ccc(Cl)cc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)OCc2ccc(cc2)Cl)CN

IUPAC InChI

InChI=1S/C14H14ClNO/c15-13-6-4-11(5-7-13)10-17-14-3-1-2-12(8-14)9-16/h1-8H,9-10,16H2

IUPAC InChI key

CHSPACIWWGSTQT-UHFFFAOYSA-N
PVF

wwPDB Information

Atom count

31 (17 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