Chemical Components in the PDB

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6OQ : Summary

Code

6OQ

One-letter code

X

Molecule name

2-ethyl-1,2-dihydro-1,2-azaborinine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-ethyl-1,2-dihydro-1,2-azaborinine
OpenEye OEToolkits 2.0.4 2-ethyl-1~{H}-1,2-azaborinine

Formula

C6 H10 B N

Formal charge

0

Molecular weight

106.961 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCB1NC=CC=C1
SMILES CACTVS 3.385 CCB1NC=CC=C1
SMILES OpenEye OEToolkits 2.0.4 B1(C=CC=CN1)CC
Canonical SMILES CACTVS 3.385 CCB1NC=CC=C1
Canonical SMILES OpenEye OEToolkits 2.0.4 B1(C=CC=CN1)CC

IUPAC InChI

InChI=1S/C6H10BN/c1-2-7-5-3-4-6-8-7/h3-6,8H,2H2,1H3

IUPAC InChI key

LWNVLMFFYVOFEQ-UHFFFAOYSA-N
6OQ

wwPDB Information

Atom count

18 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-13

Last modified at

2016-09-16

Status

Released

Obsoleted

Not Assigned