BioLiP

PDB

BioLiP

PDB CCD ID:

A1E2R

Number of entries in BioLiP:

Chemical formula:

C6 H9 N O4 S

InChI:

InChI=1S/C6H9NO4S/c1-11-6(8)7-5-2-3-12(9,10)4-5/h2-3,5H,4H2,1H3,(H,7,8)/t5-/m0/s1

InChIKey:

OGNGKUHXSBUSPY-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)N[C@@H]1C[S](=O)(=O)C=C1
CACTVS 3.385	COC(=O)N[CH]1C[S](=O)(=O)C=C1
OpenEye OEToolkits 2.0.7	COC(=O)N[C@@H]1CS(=O)(=O)C=C1
OpenEye OEToolkits 2.0.7	COC(=O)NC1CS(=O)(=O)C=C1

Name:

methyl N-[(3S)-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]carbamate

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).