Chemical Components in the PDB

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QLV : Summary

Code

QLV

One-letter code

X

Molecule name

N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-6-methoxypyridin-3-yl}methanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-[(~{E})-2-[4,4-bis(fluoranyl)cyclohexyl]ethenyl]-6-methoxy-pyridin-3-yl]methanesulfonamide

Formula

C15 H20 F2 N2 O3 S

Formal charge

0

Molecular weight

346.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(F)F)c2)NS(C)(=O)=O
SMILES CACTVS 3.385 COc1ncc(N[S](C)(=O)=O)cc1C=CC2CCC(F)(F)CC2
SMILES OpenEye OEToolkits 2.0.7 COc1c(cc(cn1)NS(=O)(=O)C)C=CC2CCC(CC2)(F)F
Canonical SMILES CACTVS 3.385 COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F)CC2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1c(cc(cn1)NS(=O)(=O)C)/C=C/C2CCC(CC2)(F)F

IUPAC InChI

InChI=1S/C15H20F2N2O3S/c1-22-14-12(9-13(10-18-14)19-23(2,20)21)4-3-11-5-7-15(16,17)8-6-11/h3-4,9-11,19H,5-8H2,1-2H3/b4-3+

IUPAC InChI key

KJXYCXXAVTYSCU-ONEGZZNKSA-N
QLV

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-15

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned