BioLiP

PDB

BioLiP

PDB CCD ID:

T6V

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O3 S

InChI:

InChI=1S/C12H13NO3S/c1-10(14)13(11-5-3-2-4-6-11)12-7-8-17(15,16)9-12/h2-8,12H,9H2,1H3/t12-/m0/s1

InChIKey:

KBIYZUQDVPCCPL-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N(c1ccccc1)C2CS(=O)(=O)C=C2
CACTVS 3.385	CC(=O)N([CH]1C[S](=O)(=O)C=C1)c2ccccc2
CACTVS 3.385	CC(=O)N([C@@H]1C[S](=O)(=O)C=C1)c2ccccc2
OpenEye OEToolkits 2.0.7	CC(=O)N(c1ccccc1)[C@@H]2CS(=O)(=O)C=C2
ACDLabs 12.01	c1cc(ccc1)N(C(C)=O)C2C=CS(C2)(=O)=O

Name:

N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide

ZINC:

ZINC000001193291

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).