BioLiP

PDB

BioLiP

PDB CCD ID:

T7J

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O3 S

InChI:

InChI=1S/C13H15NO3S/c1-10-3-5-12(6-4-10)14(11(2)15)13-7-8-18(16,17)9-13/h3-8,13H,9H2,1-2H3/t13-/m1/s1

InChIKey:

PPKLPLWDJXRWSL-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)N([C@H]2CS(=O)(=O)C=C2)C(=O)C
ACDLabs 12.01	C=1S(CC(C=1)N(c2ccc(C)cc2)C(=O)C)(=O)=O
CACTVS 3.385	CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)C
CACTVS 3.385	CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc(C)cc2

Name:

N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-methylphenyl)acetamide

ZINC:

ZINC000002697128

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).