Chemical Components in the PDB

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NTM : Summary

Code

NTM

One-letter code

X

Molecule name

QUINOLINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 pyridine-2,3-dicarboxylic acid
OpenEye OEToolkits 1.5.0 pyridine-2,3-dicarboxylic acid

Formula

C7 H5 N O4

Formal charge

0

Molecular weight

167.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ncccc1C(=O)O
SMILES CACTVS 3.341 OC(=O)c1cccnc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(nc1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cccnc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(nc1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)

IUPAC InChI key

GJAWHXHKYYXBSV-UHFFFAOYSA-N
NTM

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned