Chemical Components in the PDB

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9KH : Summary

Code

9KH

One-letter code

X

Molecule name

6-carboxy methyl-4-hydroxy-2-pyridinol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[3-methyl-4,6-bis(oxidanyl)pyridin-2-yl]ethanoic acid

Formula

C8 H9 N O4

Formal charge

0

Molecular weight

183.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c(O)cc(O)nc1CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc(nc1CC(=O)O)O)O
Canonical SMILES CACTVS 3.385 Cc1c(O)cc(O)nc1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc(nc1CC(=O)O)O)O

IUPAC InChI

InChI=1S/C8H9NO4/c1-4-5(2-8(12)13)9-7(11)3-6(4)10/h3H,2H2,1H3,(H,12,13)(H2,9,10,11)

IUPAC InChI key

MGGXBHMHJPCYSF-UHFFFAOYSA-N
9KH

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-30

Last modified at

2017-07-14

Status

Released

Obsoleted

Not Assigned