Chemical Components in the PDB

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L6V : Summary

Code

L6V

One-letter code

X

Molecule name

N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(4-cyanophenyl)methylsulfonyl]-1-thiophen-3-yl-cyclohexane-1-carboxamide

Formula

C19 H20 N2 O3 S2

Formal charge

0

Molecular weight

388.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N
SMILES CACTVS 3.385 O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N
Canonical SMILES CACTVS 3.385 O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N

IUPAC InChI

InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22)

IUPAC InChI key

KAEXAGMLFGNNER-UHFFFAOYSA-N
L6V

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned