Chemical Components in the PDB

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915 : Summary

Code

915

One-letter code

X

Molecule name

(2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYDROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-{[(4-fluoro-3-methylphenyl)sulfonyl]amino}-N-hydroxy-2-(tetrahydro-2H-pyran-4-yl)ethanamide
OpenEye OEToolkits 1.5.0 (2R)-2-[(4-fluoro-3-methyl-phenyl)sulfonylamino]-N-hydroxy-2-(oxan-4-yl)ethanamide

Formula

C14 H19 F N2 O5 S

Formal charge

0

Molecular weight

346.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1C)S(=O)(=O)NC(C(=O)NO)C2CCOCC2
SMILES CACTVS 3.341 Cc1cc(ccc1F)[S](=O)(=O)N[CH](C2CCOCC2)C(=O)NO
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1F)S(=O)(=O)NC(C2CCOCC2)C(=O)NO
Canonical SMILES CACTVS 3.341 Cc1cc(ccc1F)[S](=O)(=O)N[C@H](C2CCOCC2)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(ccc1F)S(=O)(=O)N[C@H](C2CCOCC2)C(=O)NO

IUPAC InChI

InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1

IUPAC InChI key

LUCFRFDOOYLALP-CYBMUJFWSA-N
915

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned