Chemical Components in the PDB

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9AY : Summary

Code

9AY

One-letter code

X

Molecule name

4-methylbenzene-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methylbenzene-1,2-diamine
OpenEye OEToolkits 2.0.6 4-methylbenzene-1,2-diamine

Formula

C7 H10 N2

Formal charge

0

Molecular weight

122.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C)cc(c1N)N
SMILES CACTVS 3.385 Cc1ccc(N)c(N)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)N)N
Canonical SMILES CACTVS 3.385 Cc1ccc(N)c(N)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c(c1)N)N

IUPAC InChI

InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

IUPAC InChI key

DGRGLKZMKWPMOH-UHFFFAOYSA-N
9AY

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-14

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned