Chemical Components in the PDB

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9YW : Summary

Code

9YW

One-letter code

X

Molecule name

(alpha-D-glucopyranosyloxy)acetic acid

Systematic names

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

Formula

C8 H14 O8

Formal charge

0

Molecular weight

238.192 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H14O8/c9-1-3-5(12)6(13)7(14)8(16-3)15-2-4(10)11/h3,5-9,12-14H,1-2H2,(H,10,11)/t3-,5-,6+,7-,8+/m1/s1

IUPAC InChI key

CEXKKLVRUODYGY-VDUCJHRSSA-N
9YW

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2017-08-05

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned