Chemical Components in the PDB

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IPT : Summary

Code

IPT

One-letter code

X

Molecule name

1-methylethyl 1-thio-beta-D-galactopyranoside

Synonyms

ISOPROPYL-1-BETA-D-THIOGALACTOSIDE
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE
1-methylethyl 1-thio-beta-D-galactoside
1-methylethyl 1-thio-D-galactoside
1-methylethyl 1-thio-galactoside

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methylethyl 1-thio-beta-D-galactopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol

Formula

C9 H18 O5 S

Formal charge

0

Molecular weight

238.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S(C(C)C)C1OC(C(O)C(O)C1O)CO
SMILES CACTVS 3.341 CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC(C)SC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.341 CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

IUPAC InChI key

BPHPUYQFMNQIOC-NXRLNHOXSA-N
IPT

wwPDB Information

Atom count

33 (15 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned