Chemical Components in the PDB

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6M4 : Summary

Code

6M4

One-letter code

X

Molecule name

1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
OpenEye OEToolkits 2.0.7 7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene

Formula

C7 H8 B O3

Formal charge

-1

Molecular weight

150.948 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c2c(ccc1)[B+](OC2)(O)O
SMILES CACTVS 3.385 O[B-]1(O)OCc2ccccc12
SMILES OpenEye OEToolkits 2.0.7 [B-]1(c2ccccc2CO1)(O)O
Canonical SMILES CACTVS 3.385 O[B-]1(O)OCc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-]1(c2ccccc2CO1)(O)O

IUPAC InChI

InChI=1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1

IUPAC InChI key

LFYLOXDIRWAWMG-UHFFFAOYSA-N
6M4

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-04

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned