Chemical Components in the PDB

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NIT : Summary

Code

NIT

One-letter code

X

Molecule name

4-NITROANILINE

Synonyms

PARANITROANILINE

Systematic names

ProgramVersionName
ACDLabs 12.01 4-nitroaniline
OpenEye OEToolkits 1.7.0 4-nitroaniline

Formula

C6 H6 N2 O2

Formal charge

0

Molecular weight

138.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1ccc(N)cc1
SMILES CACTVS 3.370 Nc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 Nc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

IUPAC InChI key

TYMLOMAKGOJONV-UHFFFAOYSA-N
NIT

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

ATOMP

Is modified

Yes

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned