Chemical Components in the PDB

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ONP : Summary

Code

ONP

One-letter code

X

Molecule name

O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.5.0 trifluoro-[hydroxy-[hydroxy-[2-[(2-nitrophenyl)amino]ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium

Formula

C8 H11 Be F3 N2 O9 P2

Formal charge

-1

Molecular weight

407.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.341 O[P](=O)(OCCNc1ccccc1[N+]([O-])=O)O[P](O)(=O)O[Be-](F)(F)F
SMILES OpenEye OEToolkits 1.5.0 [Be-](OP(=O)(O)OP(=O)(O)OCCNc1ccccc1[N+](=O)[O-])(F)(F)F
Canonical SMILES CACTVS 3.341 O[P@](=O)(OCCNc1ccccc1[N+]([O-])=O)O[P@@](O)(=O)O[Be-](F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 [Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccccc1[N+](=O)[O-])(F)(F)F

IUPAC InChI

InChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-4-2-1-3-7(8)9-5-6-18-21(16,17)19-20(13,14)15;;;;/h1-4,9H,5-6H2,(H,16,17)(H2,13,14,15);;3*1H/q;+3;;;/p-4

IUPAC InChI key

REAYVLUAJKGPLT-UHFFFAOYSA-J
ONP

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned