BioLiP

PDB

BioLiP

PDB CCD ID:

T7P

Number of entries in BioLiP:

Chemical formula:

C12 H12 F N O3 S

InChI:

InChI=1S/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3/t12-/m1/s1

InChIKey:

ZNQRDHIQBZKZBG-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N(c1ccc(cc1)F)C2CS(=O)(=O)C=C2
OpenEye OEToolkits 2.0.7	CC(=O)N(c1ccc(cc1)F)[C@H]2CS(=O)(=O)C=C2
CACTVS 3.385	CC(=O)N([C@H]1C[S](=O)(=O)C=C1)c2ccc(F)cc2
ACDLabs 12.01	C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)cc2
CACTVS 3.385	CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccc(F)cc2

Name:

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

ZINC:

ZINC000005071275

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).