Chemical Components in the PDB

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2CQ : Summary

Code

2CQ

One-letter code

X

Molecule name

4-chloro-5-methylbenzene-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-5-methylbenzene-1,2-diamine
OpenEye OEToolkits 1.7.6 4-chloranyl-5-methyl-benzene-1,2-diamine

Formula

C7 H9 Cl N2

Formal charge

0

Molecular weight

156.613 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(N)cc1C)N
SMILES CACTVS 3.385 Cc1cc(N)c(N)cc1Cl
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1Cl)N)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)c(N)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1Cl)N)N

IUPAC InChI

InChI=1S/C7H9ClN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3

IUPAC InChI key

HOFKXNBVTNUDSH-UHFFFAOYSA-N
2CQ

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-20

Last modified at

2014-04-25

Status

Released

Obsoleted

Not Assigned