BioLiP

PDB

BioLiP

PDB CCD ID:

GS9

Number of entries in BioLiP:

Chemical formula:

C16 H18 O5 S

InChI:

InChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1

InChIKey:

UTPJJZURVZIAID-CWVYHPPDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](Sc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 12.01	S(c1ccc2c(c1)cccc2)C3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.9.2	c1ccc2cc(ccc2c1)SC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2	c1ccc2cc(ccc2c1)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

Name:

naphthalen-2-yl 1-thio-beta-D-galactopyranoside;
naphthalen-2-yl 1-thio-beta-D-galactoside;
naphthalen-2-yl 1-thio-D-galactoside;
naphthalen-2-yl 1-thio-galactoside

ChEMBL:

CHEMBL3590184

ZINC:

ZINC000095920922

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).