BioLiP

PDB

BioLiP

PDB CCD ID:

V3P

Number of entries in BioLiP:

Chemical formula:

C12 H15 I O4 S2

InChI:

InChI=1S/C12H15IO4S2/c13-6-1-3-7(4-2-6)19-12-10(16)9(15)11(18)8(5-14)17-12/h1-4,8-12,14-16,18H,5H2/t8-,9-,10-,11-,12+/m1/s1

InChIKey:

VVMIJZYWEDEWJA-OOCWMUITSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1SC2C(C(C(C(O2)CO)S)O)O)I
CACTVS 3.385	OC[CH]1O[CH](Sc2ccc(I)cc2)[CH](O)[CH](O)[CH]1S
OpenEye OEToolkits 2.0.7	c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)S)O)O)I
CACTVS 3.385	OC[C@H]1O[C@@H](Sc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1S
ACDLabs 12.01	C1(C(CO)OC(C(C1O)O)Sc2ccc(cc2)I)S

Name:

4-iodophenyl 1,4-dithio-beta-D-glucopyranoside

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).