Chemical Components in the PDB

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NPA : Summary

Code

NPA

One-letter code

X

Molecule name

2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-hydroxy-3-nitrophenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-(4-hydroxy-3-nitro-phenyl)ethanoic acid

Formula

C8 H7 N O5

Formal charge

0

Molecular weight

197.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1cc(ccc1O)CC(=O)O
SMILES CACTVS 3.341 OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(=O)O)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1CC(=O)O)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

IUPAC InChI key

QBHBHOSRLDPIHG-UHFFFAOYSA-N
NPA

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned