Chemical Components in the PDB

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BPN : Summary

Code

BPN

One-letter code

X

Molecule name

PARANITROBENZYL ALCOHOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-nitrophenyl)methanol
OpenEye OEToolkits 1.5.0 (4-nitrophenyl)methanol

Formula

C7 H7 N O3

Formal charge

0

Molecular weight

153.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccc(cc1)CO
SMILES CACTVS 3.341 OCc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CO)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OCc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CO)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

IUPAC InChI key

JKTYGPATCNUWKN-UHFFFAOYSA-N
BPN

wwPDB Information

Atom count

18 (11 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