Chemical Components in the PDB

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NPB : Summary

Code

NPB

One-letter code

X

Molecule name

3-NITROPHENYLBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (3-nitrophenyl)boronic acid
OpenEye OEToolkits 1.5.0 (3-nitrophenyl)boronic acid

Formula

C6 H6 B N O4

Formal charge

0

Molecular weight

166.927 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cc(B(O)O)ccc1
SMILES CACTVS 3.341 OB(O)c1cccc(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 B(c1cccc(c1)[N+](=O)[O-])(O)O
Canonical SMILES CACTVS 3.341 OB(O)c1cccc(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 B(c1cccc(c1)[N+](=O)[O-])(O)O

IUPAC InChI

InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H

IUPAC InChI key

ZNRGSYUVFVNSAW-UHFFFAOYSA-N
NPB

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned