Chemical Components in the PDB

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9S7 : Summary

Code

9S7

One-letter code

X

Molecule name

5-acetamido-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid

Synonyms

5-(acetylamino)-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(acetylamino)-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid
OpenEye OEToolkits 2.0.6 (3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R})-1,3-bis(oxidanyl)propyl]-3-fluoranyl-4-oxidanyl-oxane-2-carboxylic acid

Formula

C11 H18 F N O7

Formal charge

0

Molecular weight

295.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1C(F)C(C(C(O1)C(O)CCO)NC(=O)C)O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](F)[CH](O[CH]1[CH](O)CCO)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1C(C(C(OC1C(CCO)O)C(=O)O)F)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C@H]1[C@H](O)CCO)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@@H](CCO)O)C(=O)O)F)O

IUPAC InChI

InChI=1S/C11H18FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8+,9+,10+/m1/s1

IUPAC InChI key

MCQSBVLYLCZSNU-AIGBEWNKSA-N
9S7

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