Chemical Components in the PDB

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315 : Summary

Code

315

One-letter code

X

Molecule name

(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
OpenEye OEToolkits 1.5.0 (2S,3S)-2-amino-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonyl-phenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

Formula

C20 H28 F2 N4 O4 S

Formal charge

0

Molecular weight

458.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4CCN(C(=O)C(N)C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3CC3)C4
SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc([CH]2NO[CH](N2)[CH](CC3CC3)[CH](N)C(=O)N4CC[CH](F)C4)c(F)c1
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)C(CC3CC3)C(C(=O)N4CCC(C4)F)N
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1ccc([C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)C(=O)N4CC[C@H](F)C4)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)[C@@H](CC3CC3)[C@@H](C(=O)N4CC[C@@H](C4)F)N

IUPAC InChI

InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1

IUPAC InChI key

PTAHVQJZNFGPHN-WFWWEWPISA-N
315

wwPDB Information

Atom count

59 (31 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