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K5J : Summary

Code

K5J

One-letter code

X

Molecule name

4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
OpenEye OEToolkits 2.0.6 4-(3-methylsulfonylphenoxy)-~{N}-[(1~{R},3~{R},5~{R})-2-oxidanylidene-3-bicyclo[3.1.0]hexanyl]butanamide

Formula

C17 H21 N O5 S

Formal charge

0

Molecular weight

351.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccc(c1)S(C)(=O)=O)OCCCC(NC3CC2CC2C3=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O

IUPAC InChI

InChI=1S/C17H21NO5S/c1-24(21,22)13-5-2-4-12(10-13)23-7-3-6-16(19)18-15-9-11-8-14(11)17(15)20/h2,4-5,10-11,14-15H,3,6-9H2,1H3,(H,18,19)/t11-,14-,15-/m1/s1

IUPAC InChI key

MNLBJMNPVMBTLW-KCPJHIHWSA-N
K5J

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-31

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned