PTQ

2-phenylethyl 1-thio-beta-D-galactopyranoside

Created:	2010-08-26
Last modified:	2020-06-05

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4 entries where PTQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	5
Bond Count	41
Aromatic Bond Count	6

2D diagram of PTQ

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Chemical Component Summary
Name	2-phenylethyl 1-thio-beta-D-galactopyranoside
Synonyms	2-Phenylethyl beta-D-thiogalactoside, PETG
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-phenethylsulfanyl-oxane-3,4,5-triol
Formula	C₁₄ H₂₀ O₅ S
Molecular Weight	300.371
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO
SMILES	CACTVS	3.370	OC[CH]1O[CH](SCCc2ccccc2)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CCSC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C14H20O5S/c15-8-10-11(16)12(17)13(18)14(19-10)20-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14+/m1/s1
InChIKey	InChI	1.03	ZNAMMSOYKPMPGC-HTOAHKCRSA-N

Related Resource References

Resource Name	Reference
PubChem	2733797
CCDC/CSD	AYUFEG
COD	2231648

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.