BioLiP

PDB

BioLiP

PDB CCD ID:

W1E

Number of entries in BioLiP:

Chemical formula:

C10 H16 O4 S

InChI:

InChI=1S/C10H16O4S/c1-8(2)6-14-10(11)5-9-3-4-15(12,13)7-9/h3-4,8-9H,5-7H2,1-2H3/t9-/m0/s1

InChIKey:

RZUKZKGHEDZMNQ-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)COC(=O)C[CH]1C[S](=O)(=O)C=C1
ACDLabs 12.01	O=S1(=O)C=CC(CC(=O)OCC(C)C)C1
CACTVS 3.385	CC(C)COC(=O)C[C@H]1C[S](=O)(=O)C=C1
OpenEye OEToolkits 2.0.7	CC(C)COC(=O)CC1CS(=O)(=O)C=C1
OpenEye OEToolkits 2.0.7	CC(C)COC(=O)C[C@H]1CS(=O)(=O)C=C1

Name:

2-methylpropyl [(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]acetate

ZINC:

ZINC000058465777

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).