Chemical Components in the PDB

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NPO : Summary

Code

NPO

One-letter code

X

Molecule name

P-NITROPHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-nitrophenol
OpenEye OEToolkits 1.5.0 4-nitrophenol

Formula

C6 H5 N O3

Formal charge

0

Molecular weight

139.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])c1ccc(O)cc1
SMILES CACTVS 3.341 Oc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

IUPAC InChI key

BTJIUGUIPKRLHP-UHFFFAOYSA-N
NPO

wwPDB Information

Atom count

15 (10 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