Chemical Components in the PDB

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UP8 : Summary

Code

UP8

One-letter code

X

Molecule name

3-AMINOBENZENE-1,2-DICARBOXYLIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 3-azanylphthalic acid

Formula

C8 H7 N O4

Formal charge

0

Molecular weight

181.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cccc(C(O)=O)c1C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)N)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Nc1cccc(C(O)=O)c1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)N)C(=O)O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

WGLQHUKCXBXUDV-UHFFFAOYSA-N
UP8

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

2015-12-02

Last modified at

2015-12-18

Status

Released

Obsoleted

Not Assigned