Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

OPO : Summary

Code

OPO

One-letter code

X

Molecule name

O-NITROPHENOL

Systematic names

ProgramVersionName
ACDLabs 12.01 2-nitrophenol
OpenEye OEToolkits 1.7.6 2-nitrophenol

Formula

C6 H5 N O3

Formal charge

0

Molecular weight

139.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1ccccc1O
SMILES CACTVS 3.385 Oc1ccccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.385 Oc1ccccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)[N+](=O)[O-])O

IUPAC InChI

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

IUPAC InChI key

IQUPABOKLQSFBK-UHFFFAOYSA-N
OPO

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

2014-09-19

Last modified at

2015-09-25

Status

Released

Obsoleted

Not Assigned