Chemical Components in the PDB

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B4N : Summary

Code

B4N

One-letter code

X

Molecule name

bis(4-nitrophenyl) hydrogen phosphate

Systematic names

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

Formula

C12 H9 N2 O8 P

Formal charge

0

Molecular weight

340.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2ccc(OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)O)cc2
SMILES CACTVS 3.341 O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)

IUPAC InChI key

MHSVUSZEHNVFKW-UHFFFAOYSA-N
B4N

wwPDB Information

Atom count

32 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned