BioLiP

PDB

BioLiP

PDB CCD ID:

T4N

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O3 S

InChI:

InChI=1S/C13H16N2O3S/c1-18-10-4-2-9(3-5-10)15-12(16)8-11-13(17)14-6-7-19-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1

InChIKey:

NWPAXMXJJARHNG-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)NC(=O)C[C@H]2C(=O)NCCS2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)NC(=O)CC2C(=O)NCCS2
CACTVS 3.385	COc1ccc(NC(=O)C[CH]2SCCNC2=O)cc1
CACTVS 3.385	COc1ccc(NC(=O)C[C@@H]2SCCNC2=O)cc1

Name:

~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide

ZINC:

ZINC000000052833

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).