Chemical Components in the PDB

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14B : Summary

Code

14B

One-letter code

X

Molecule name

2-amino-3,5-dimethylbenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-3,5-dimethylbenzoic acid
OpenEye OEToolkits 1.7.6 2-azanyl-3,5-dimethyl-benzoic acid

Formula

C9 H11 N O2

Formal charge

0

Molecular weight

165.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(cc(c1N)C)C
SMILES CACTVS 3.370 Cc1cc(C)c(N)c(c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(c(c1)C(=O)O)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(C)c(N)c(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(c(c1)C(=O)O)N)C

IUPAC InChI

InChI=1S/C9H11NO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)

IUPAC InChI key

GIMYRAQQQBFFFJ-UHFFFAOYSA-N
14B

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-05

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned