Chemical Components in the PDB

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Q3O : Summary

Code

Q3O

One-letter code

X

Molecule name

3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OpenEye OEToolkits 2.0.7 3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-carboxylic acid

Formula

C6 H5 N O4

Formal charge

0

Molecular weight

155.108 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1=C(NC=CC1=O)C(=O)O
SMILES CACTVS 3.385 OC(=O)C1=C(O)C(=O)C=CN1
SMILES OpenEye OEToolkits 2.0.7 C1=CNC(=C(C1=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=C(O)C(=O)C=CN1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CNC(=C(C1=O)O)C(=O)O

IUPAC InChI

InChI=1S/C6H5NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h1-2,9H,(H,7,8)(H,10,11)

IUPAC InChI key

NLNJLZRQHDZFBV-UHFFFAOYSA-N
Q3O

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned