BioLiP

PDB

BioLiP

PDB CCD ID:

A1BCK

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O3 S2

InChI:

InChI=1S/C9H11NO3S2/c11-9(8-2-1-4-14-8)10-7-3-5-15(12,13)6-7/h1-2,4,7H,3,5-6H2,(H,10,11)/t7-/m0/s1

InChIKey:

QZITWTJGIMOGOA-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(NC1CCS(=O)(=O)C1)c1cccs1
CACTVS 3.385	O=C(N[C@H]1CC[S](=O)(=O)C1)c2sccc2
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)C(=O)NC2CCS(=O)(=O)C2
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)C(=O)N[C@H]2CCS(=O)(=O)C2
CACTVS 3.385	O=C(N[CH]1CC[S](=O)(=O)C1)c2sccc2

Name:

N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide

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).