BioLiP

PDB

BioLiP

PDB CCD ID:

DTU

Number of entries in BioLiP:

Chemical formula:

C4 H10 O2 S2

InChI:

InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+

InChIKey:

VHJLVAABSRFDPM-ZXZARUISSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C([C@H]([C@H](CS)O)O)S
CACTVS 3.341	O[C@H](CS)[C@@H](O)CS
CACTVS 3.341	O[CH](CS)[CH](O)CS
OpenEye OEToolkits 1.5.0	C(C(C(CS)O)O)S
ACDLabs 10.04	SCC(O)C(O)CS

Name:

(2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL

ChEMBL:

CHEMBL1232391

DrugBank:

DB01692

ZINC:

ZINC000012341762

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).