Chemical Components in the PDB

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4NB : Summary

Code

4NB

One-letter code

X

Molecule name

4-NITROBENZOIC ACID

Synonyms

PARA NITROBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-nitrobenzoic acid
OpenEye OEToolkits 1.5.0 4-nitrobenzoic acid

Formula

C7 H5 N O4

Formal charge

0

Molecular weight

167.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1ccc(C(=O)O)cc1
SMILES CACTVS 3.341 OC(=O)c1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

IUPAC InChI key

OTLNPYWUJOZPPA-UHFFFAOYSA-N

Is part of

RA4 , H6L
4NB

wwPDB Information

Atom count

17 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned