Chemical Components in the PDB

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NIX : Summary

Code

NIX

One-letter code

X

Molecule name

NALIDIXIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
OpenEye OEToolkits 1.5.0 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(nc(cc1)C)N(C=C2C(=O)O)CC
SMILES CACTVS 3.341 CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
SMILES OpenEye OEToolkits 1.5.0 CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O
Canonical SMILES CACTVS 3.341 CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O

IUPAC InChI

InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

IUPAC InChI key

MHWLWQUZZRMNGJ-UHFFFAOYSA-N
NIX

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned