Chemical Components in the PDB

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9QG : Summary

Code

9QG

One-letter code

X

Molecule name

methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-O-[(1R)-1-carboxyethyl]-beta-D-galactopyranoside
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxypropanoic acid

Formula

C10 H18 O8

Formal charge

0

Molecular weight

266.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C)C1OC(CO)C(C(C1O)OC(C(O)=O)C)O
SMILES CACTVS 3.385 CO[CH]1O[CH](CO)[CH](O)[CH](O[CH](C)C(O)=O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)O)OC1C(C(OC(C1O)OC)CO)O
Canonical SMILES CACTVS 3.385 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](C)C(O)=O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C(=O)O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)OC)CO)O

IUPAC InChI

InChI=1S/C10H18O8/c1-4(9(14)15)17-8-6(12)5(3-11)18-10(16-2)7(8)13/h4-8,10-13H,3H2,1-2H3,(H,14,15)/t4-,5-,6+,7-,8+,10-/m1/s1

IUPAC InChI key

PXMURYZLIUEKLA-BEESJRNYSA-N
9QG

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-25

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned