Chemical Components in the PDB

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PDC : Summary

Code

PDC

One-letter code

X

Molecule name

PYRIDINE-2,6-DICARBOXYLIC ACID

Synonyms

DIPICOLINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 pyridine-2,6-dicarboxylic acid
OpenEye OEToolkits 1.5.0 pyridine-2,6-dicarboxylic acid

Formula

C7 H5 N O4

Formal charge

0

Molecular weight

167.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1nc(C(=O)O)ccc1
SMILES CACTVS 3.341 OC(=O)c1cccc(n1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(nc(c1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1cccc(n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(nc(c1)C(=O)O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

WJJMNDUMQPNECX-UHFFFAOYSA-N
PDC

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

2021-03-01

Status

Released

Obsoleted

Not Assigned