Chemical Components in the PDB

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HNS : Summary

Code

HNS

One-letter code

X

Molecule name

3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid

Systematic names

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

Formula

C13 H11 N O4

Formal charge

0

Molecular weight

245.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
SMILES CACTVS 3.385 Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O

IUPAC InChI

InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)

IUPAC InChI key

XRLUBEBGQPTVFH-UHFFFAOYSA-N
HNS

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-16

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned