Chemical Components in the PDB

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12T : Summary

Code

12T

One-letter code

X

Molecule name

2-aminobenzene-1,4-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-aminobenzene-1,4-dicarboxylic acid
OpenEye OEToolkits 1.7.0 2-azanylterephthalic acid

Formula

C8 H7 N O4

Formal charge

0

Molecular weight

181.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(N)c(C(=O)O)cc1
SMILES CACTVS 3.370 Nc1cc(ccc1C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 Nc1cc(ccc1C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)

IUPAC InChI key

GPNNOCMCNFXRAO-UHFFFAOYSA-N
12T

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-14

Last modified at

2011-12-30

Status

Released

Obsoleted

Not Assigned