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317 : Summary

Code

317

One-letter code

X

Molecule name

(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
OpenEye OEToolkits 1.5.0 (2S,3S)-3-[3-(2-chloro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluoro-butan-2-amine

Formula

C21 H25 Cl F N3 O3 S

Formal charge

0

Molecular weight

453.958 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 F/C(=C1/CCCC1)C(N)C(c2nc(no2)c3c(Cl)cc(cc3)S(=O)(=O)C)CC4CC4
SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[CH](CC3CC3)[CH](N)C(F)=C4CCCC4
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(c(c1)Cl)c2nc(on2)C(CC3CC3)C(C(=C4CCCC4)F)N
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[C@@H](CC3CC3)[C@H](N)C(F)=C4CCCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(c(c1)Cl)c2nc(on2)[C@@H](CC3CC3)[C@@H](C(=C4CCCC4)F)N

IUPAC InChI

InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1

IUPAC InChI key

XCCSSVMRGIQMGF-LPHOPBHVSA-N
317

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned