BioLiP

PDB

BioLiP

PDB CCD ID:

FK9

Number of entries in BioLiP:

Chemical formula:

C12 H24 O6 S

InChI:

InChI=1S/C12H24O6S/c1-2-5-19-6-3-4-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11+,12+/m1/s1

InChIKey:

VPHBOBPNUZWASC-GCHJQGSQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCSCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
CACTVS 3.385	CCCSCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	O(CCCSCCC)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.9.2	CCCSCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.9.2	CCCSCCCOC1C(C(C(C(O1)CO)O)O)O

Name:

3-(propylsulfanyl)propyl alpha-D-mannopyranoside;
PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE;
3-(propylsulfanyl)propyl alpha-D-mannoside;
3-(propylsulfanyl)propyl D-mannoside;
3-(propylsulfanyl)propyl mannoside

ChEMBL:

CHEMBL3092403

ZINC:

ZINC000098208892

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).