Chemical Components in the PDB

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SJN : Summary

Code

SJN

One-letter code

X

Molecule name

4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid

Synonyms

7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid
1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid
3-Carboxy-4-hydroxy-7-methyl-1,8-naphthyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-methyl-4-oxidanylidene-1~{H}-1,8-naphthyridine-3-carboxylic acid

Formula

C10 H8 N2 O3

Formal charge

0

Molecular weight

204.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2C(=O)C(=CNc2n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(n1)NC=C(C2=O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2C(=O)C(=CNc2n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(n1)NC=C(C2=O)C(=O)O

IUPAC InChI

InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4H,1H3,(H,14,15)(H,11,12,13)

IUPAC InChI key

WHJTTWIMQIGVJK-UHFFFAOYSA-N
SJN

wwPDB Information

Atom count

23 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-18

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned