BioLiP

PDB

BioLiP

PDB CCD ID:

8ZO

Number of entries in BioLiP:

Chemical formula:

C12 H12 O4 S

InChI:

InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1

InChIKey:

FZYNHWOAZRRURO-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C=CCOC(=O)[C@@H]1C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.6	C=CCOC(=O)[C@@H]1CS(=O)(=O)c2c1cccc2
CACTVS 3.385	C=CCOC(=O)[CH]1C[S](=O)(=O)c2ccccc12
OpenEye OEToolkits 2.0.6	C=CCOC(=O)C1CS(=O)(=O)c2c1cccc2

Name:

prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate

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).