Chemical Components in the PDB

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9SM : Summary

Code

9SM

One-letter code

X

Molecule name

(2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid

Synonyms

(2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5R,6S)-5-(acetylamino)-6-[(2S)-2,3-dihydroxypropyl]-2,3-difluoro-4-hydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
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]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic acid

Formula

C11 H17 F2 N O7

Formal charge

0

Molecular weight

313.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C1(OC(CC(CO)O)C(C(C1F)O)NC(=O)C)F)=O
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(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)F)CC(CO)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(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)F)C[C@@H](CO)O

IUPAC InChI

InChI=1S/C11H17F2NO7/c1-4(16)14-7-6(2-5(17)3-15)21-11(13,10(19)20)9(12)8(7)18/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9+,11+/m0/s1

IUPAC InChI key

NDXUMNONGSWWQV-QYKRXNJRSA-N
9SM

wwPDB Information

Atom count

38 (21 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