Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9S4 : Summary

Code

9S4

One-letter code

X

Molecule name

(2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
OpenEye OEToolkits 2.0.6 (2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid

Formula

C11 H17 F N O7

Formal charge

1

Molecular weight

294.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C=1C(F)C(C(C([O+]=1)CC(CO)O)NC(=O)C)O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]1C[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1C([O+]=C(C(C1O)F)C(=O)O)CC(CO)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1C[C@H](O)CO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N[C@H]1[C@@H]([O+]=C([C@@H]([C@@H]1O)F)C(=O)O)C[C@@H](CO)O

IUPAC InChI

InChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1

IUPAC InChI key

DFROFKMCNZKOFD-PQFOHKHZSA-O
9S4

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2018-02-16

Status

Released

Obsoleted

Not Assigned