Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3QJ : Summary

Code

3QJ

One-letter code

X

Molecule name

hexyl(trihydroxy)borate(1-)

Systematic names

ProgramVersionName
ACDLabs 12.01 hexyl(trihydroxy)borate(1-)
OpenEye OEToolkits 1.9.2 hexyl-tris(oxidanyl)boranuide

Formula

C6 H16 B O3

Formal charge

-1

Molecular weight

147.0 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O[B-](O)(O)CCCCCC
SMILES CACTVS 3.385 CCCCCC[B-](O)(O)O
SMILES OpenEye OEToolkits 1.9.2 [B-](CCCCCC)(O)(O)O
Canonical SMILES CACTVS 3.385 CCCCCC[B-](O)(O)O
Canonical SMILES OpenEye OEToolkits 1.9.2 [B-](CCCCCC)(O)(O)O

IUPAC InChI

InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1

IUPAC InChI key

ZVNFLSCBVLLZCO-UHFFFAOYSA-N
3QJ

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-17

Last modified at

2014-11-07

Status

Released

Obsoleted

Not Assigned