Chemical Components in the PDB

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HWA : Summary

Code

HWA

One-letter code

X

Molecule name

3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
OpenEye OEToolkits 2.0.6 6-methyl-3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-carboxylic acid

Formula

C7 H7 N O4

Formal charge

0

Molecular weight

169.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)C=1NC(C)=CC(C=1O)=O
SMILES CACTVS 3.385 CC1=CC(=O)C(=C(N1)C(O)=O)O
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C(=O)O)O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)C(=C(N1)C(O)=O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)C(=C(N1)C(=O)O)O

IUPAC InChI

InChI=1S/C7H7NO4/c1-3-2-4(9)6(10)5(8-3)7(11)12/h2,10H,1H3,(H,8,9)(H,11,12)

IUPAC InChI key

XNWQBUPQWNNJAL-UHFFFAOYSA-N
HWA

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-26

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned