Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4NP : Summary

Code

4NP

One-letter code

X

Molecule name

4-NITROPHENYL PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-nitrophenyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 (4-nitrophenyl) dihydrogen phosphate

Formula

C6 H6 N O6 P

Formal charge

0

Molecular weight

219.089 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

IUPAC InChI key

XZKIHKMTEMTJQX-UHFFFAOYSA-N
4NP

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned