Chemical Components in the PDB

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PBC : Summary

Code

PBC

One-letter code

X

Molecule name

PHENYL BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 phenylboronic acid
OpenEye OEToolkits 1.5.0 phenylboronic acid

Formula

C6 H7 B O2

Formal charge

0

Molecular weight

121.93 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OB(O)c1ccccc1
SMILES CACTVS 3.341 OB(O)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 B(c1ccccc1)(O)O
Canonical SMILES CACTVS 3.341 OB(O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 B(c1ccccc1)(O)O

IUPAC InChI

InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H

IUPAC InChI key

HXITXNWTGFUOAU-UHFFFAOYSA-N
PBC

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned