BioLiP

PDB

BioLiP

PDB CCD ID:

PTQ

Number of entries in BioLiP:

Chemical formula:

C14 H20 O5 S

InChI:

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:

ZNAMMSOYKPMPGC-HTOAHKCRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CCSC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370	OC[CH]1O[CH](SCCc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)CCS[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
ACDLabs 12.01	S(CCc1ccccc1)C2OC(C(O)C(O)C2O)CO

Name:

2-phenylethyl 1-thio-beta-D-galactopyranoside;
2-Phenylethyl beta-D-thiogalactoside, PETG

ZINC:

ZINC000004282257

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).