BioLiP

PDB

BioLiP

PDB CCD ID:

OGS

Number of entries in BioLiP:

Chemical formula:

C20 H32 O9 S

InChI:

InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1

InChIKey:

YVWGSDRSYRDYCF-OBKDMQGPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2(C(O)C(O)C(Oc1ccc(cc1)CCCCCCCC)OC2COS(=O)(O)=O)O
CACTVS 3.385	CCCCCCCCc1ccc(O[CH]2O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]2O)cc1
CACTVS 3.385	CCCCCCCCc1ccc(O[C@H]2O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)cc1
OpenEye OEToolkits 2.0.6	CCCCCCCCc1ccc(cc1)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O
OpenEye OEToolkits 2.0.6	CCCCCCCCc1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O

Name:

4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside

ChEMBL:

CHEMBL4086163

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).