Chemical Components in the PDB

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9WN : Summary

Code

9WN

One-letter code

X

Molecule name

(2~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-propanoic acid

Formula

C9 H16 O9

Formal charge

0

Molecular weight

268.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH](O[CH](CO)C(O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7-,9-/m1/s1

IUPAC InChI key

DDXCFDOPXBPUJC-CECBSOHTSA-N
9WN

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-20

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned