BioLiP

PDB

BioLiP

PDB CCD ID:

AJ3

Number of entries in BioLiP:

Chemical formula:

C6 H10 O S2

InChI:

InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1

InChIKey:

HSVQDVSVQIMRSS-CDAZIORVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	C=CC[S@@](=O)C/C=C/S
CACTVS 3.385	S\C=C\C[S@](=O)CC=C
ACDLabs 10.04	O=S(C\C=C)C\C=C\S
OpenEye OEToolkits 1.7.5	C=CCS(=O)CC=CS
CACTVS 3.385	SC=CC[S](=O)CC=C

Name:

3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL

DrugBank:

DB02895

ZINC:

ZINC000107542914

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).