Chemical Components in the PDB

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DDJ : Summary

Code

DDJ

One-letter code

X

Molecule name

3,3'-dimethoxybiphenyl-4,4'-diamine

Synonyms

o-Dianisidine

Systematic names

ProgramVersionName
ACDLabs 12.01 3,3'-dimethoxybiphenyl-4,4'-diamine
OpenEye OEToolkits 1.7.6 4-(4-azanyl-3-methoxy-phenyl)-2-methoxy-aniline

Formula

C14 H16 N2 O2

Formal charge

0

Molecular weight

244.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cc(ccc1N)c2ccc(N)c(OC)c2)C
SMILES CACTVS 3.370 COc1cc(ccc1N)c2ccc(N)c(OC)c2
SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1N)c2ccc(c(c2)OC)N
Canonical SMILES CACTVS 3.370 COc1cc(ccc1N)c2ccc(N)c(OC)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(ccc1N)c2ccc(c(c2)OC)N

IUPAC InChI

InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3

IUPAC InChI key

JRBJSXQPQWSCCF-UHFFFAOYSA-N
DDJ

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned