Chemical Components in the PDB

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9SJ : Summary

Code

9SJ

One-letter code

X

Molecule name

5-acetamido-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid

Synonyms

5-(acetylamino)-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(acetylamino)-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-bis(oxidanyl)propyl]-3-fluoranyl-4-oxidanyl-oxane-2-carboxyl ic acid

Formula

C11 H18 F N O7

Formal charge

0

Molecular weight

295.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)NC1C(O)C(F)C(OC1CC(CO)O)C(=O)O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](F)[CH](O[CH]1C[CH](O)CO)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1C(OC(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@H](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@@H]([C@@H]([C@@H]1O)F)C(=O)O)C[C@@H](CO)O

IUPAC InChI

InChI=1S/C11H18FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7+,8-,9-,10-/m0/s1

IUPAC InChI key

BLSXDTLZOKHJGS-FOVGZEBNSA-N
9SJ

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned