BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMS

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O4 S

InChI:

InChI=1S/C8H15NO4S/c1-8(9-7(10)5-13-2)3-4-14(11,12)6-8/h3-6H2,1-2H3,(H,9,10)/t8-/m0/s1

InChIKey:

INPHJGKASHJNDO-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=S1(=O)CCC(C)(NC(=O)COC)C1
OpenEye OEToolkits 3.1.0.0	CC1(CCS(=O)(=O)C1)NC(=O)COC
CACTVS 3.385	COCC(=O)N[C@@]1(C)CC[S](=O)(=O)C1
CACTVS 3.385	COCC(=O)N[C]1(C)CC[S](=O)(=O)C1
OpenEye OEToolkits 3.1.0.0	C[C@@]1(CCS(=O)(=O)C1)NC(=O)COC

Name:

2-methoxy-N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide

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).