Chemical Components in the PDB

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6RW : Summary

Code

6RW

One-letter code

X

Molecule name

2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine

Formula

C12 H18 N2 O2 S

Formal charge

0

Molecular weight

254.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccn1)NC2CCCC2S(=O)(=O)C
Canonical SMILES CACTVS 3.385 Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccn1)NC2CCC[C@@H]2S(=O)(=O)C

IUPAC InChI

InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1

IUPAC InChI key

BFFKQDIRHHTNOE-NEPJUHHUSA-N
6RW

wwPDB Information

Atom count

35 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-09

Last modified at

2016-10-21

Status

Released

Obsoleted

Not Assigned