Chemical Components in the PDB

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MJW : Summary

Code

MJW

One-letter code

X

Molecule name

2-phenylmethoxyaniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-phenylmethoxyaniline

Formula

C13 H13 N O

Formal charge

0

Molecular weight

199.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccccc1OCc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2ccccc2N
Canonical SMILES CACTVS 3.385 Nc1ccccc1OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2ccccc2N

IUPAC InChI

InChI=1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2

IUPAC InChI key

PLPVLSBYYOWFKM-UHFFFAOYSA-N
MJW

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-16

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned