Chemical Components in the PDB

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SKD : Summary

Code

SKD

One-letter code

X

Molecule name

2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3S,5S,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (1S,3S,4R,5R,6R)-4-acetamido-6-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-7,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

Formula

C11 H17 N O8

Formal charge

0

Molecular weight

291.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C
SMILES CACTVS 3.341 CC(=O)N[CH]1[CH](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC1C(CC2(OC1C(O2)C(CO)O)C(=O)O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O

IUPAC InChI

InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1

IUPAC InChI key

NCMJSVDTRDLWJE-YRMXFSIDSA-N
SKD

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

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned