Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B0S : Summary

Code

B0S

One-letter code

X

Molecule name

tridecylboronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 tridecylboronic acid
OpenEye OEToolkits 1.7.6 tridecylboronic acid

Formula

C13 H29 B O2

Formal charge

0

Molecular weight

228.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OB(O)CCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCB(O)O
SMILES OpenEye OEToolkits 1.7.6 B(CCCCCCCCCCCCC)(O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCB(O)O
Canonical SMILES OpenEye OEToolkits 1.7.6 B(CCCCCCCCCCCCC)(O)O

IUPAC InChI

InChI=1S/C13H29BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h15-16H,2-13H2,1H3

IUPAC InChI key

IBKXABQGVIIFFS-UHFFFAOYSA-N
B0S

wwPDB Information

Atom count

45 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-09

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned