Chemical Components in the PDB

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150 : Summary

Code

150

One-letter code

X

Molecule name

4,5-DIMETHYL-1,2-PHENYLENEDIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5-dimethylbenzene-1,2-diamine
OpenEye OEToolkits 1.5.0 4,5-dimethylbenzene-1,2-diamine

Formula

C8 H12 N2

Formal charge

0

Molecular weight

136.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Nc1cc(c(cc1N)C)C
SMILES CACTVS 3.341 Cc1cc(N)c(N)cc1C
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(cc1C)N)N
Canonical SMILES CACTVS 3.341 Cc1cc(N)c(N)cc1C
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c(cc1C)N)N

IUPAC InChI

InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3

IUPAC InChI key

XSZYBMMYQCYIPC-UHFFFAOYSA-N
150

wwPDB Information

Atom count

22 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-03-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned