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2OZ : Summary

Code

2OZ

One-letter code

X

Molecule name

(2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
OpenEye OEToolkits 1.7.6 (2R,3S,4R,5S)-N-(4-fluorophenyl)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)piperidine-1-carbothioamide

Formula

C13 H17 F N2 O4 S

Formal charge

0

Molecular weight

316.348 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)CN1C(=S)Nc2ccc(F)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=S)N2CC(C(C(C2CO)O)O)O)F
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=S)N2C[C@@H]([C@H]([C@H]([C@H]2CO)O)O)O)F

IUPAC InChI

InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1

IUPAC InChI key

WPBCEOLJVINCLL-NOOOWODRSA-N
2OZ

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-20

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned