Chemical Components in the PDB

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BDB : Summary

Code

BDB

One-letter code

X

Molecule name

4,4'-BIPHENYLDIBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 biphenyl-4,4'-diyldiboronic acid
OpenEye OEToolkits 1.5.0 [4-[4-(dihydroxyboranyl)phenyl]phenyl]boronic acid

Formula

C12 H12 B2 O4

Formal charge

0

Molecular weight

241.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O
SMILES CACTVS 3.341 OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O
SMILES OpenEye OEToolkits 1.5.0 B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O
Canonical SMILES CACTVS 3.341 OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O

IUPAC InChI

InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H

IUPAC InChI key

SLHKDOGTVUCXKX-UHFFFAOYSA-N
BDB

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned