BioLiP

PDB

BioLiP

PDB CCD ID:

SSB

Number of entries in BioLiP:

Chemical formula:

C8 H16 O S

InChI:

InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1

InChIKey:

QVVQIIIFHZDBDL-WPRPVWTQSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.7.5	CCCC[C@H]1CC[S@](=O)C1
OpenEye OEToolkits 1.7.5	CCCCC1CCS(=O)C1
CACTVS 3.385	CCCC[CH]1CC[S](=O)C1
ACDLabs 10.04	O=S1CCC(CCCC)C1

Name:

3-BUTYLTHIOLANE 1-OXIDE

DrugBank:

DB02871

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).