Chemical Components in the PDB

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LX6 : Summary

Code

LX6

One-letter code

X

Molecule name

2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits 2.0.7 2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Formula

C9 H10 N2 S

Formal charge

0

Molecular weight

178.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c2CCCCc2sc1N
SMILES CACTVS 3.385 Nc1sc2CCCCc2c1C#N
SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c(c(s2)N)C#N)C1
Canonical SMILES CACTVS 3.385 Nc1sc2CCCCc2c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c(c(s2)N)C#N)C1

IUPAC InChI

InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2

IUPAC InChI key

ADHVMGAFAKSNOM-UHFFFAOYSA-N
LX6

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-09

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned