BioLiP

PDB

BioLiP

PDB CCD ID:

QKF

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O5 S

InChI:

InChI=1S/C21H22N4O5S/c1-14-3-4-16(11-22-14)20-18(15(2)30-24-20)13-29-19-6-5-17(12-23-19)21(26)25-7-9-31(27,28)10-8-25/h3-6,11-12H,7-10,13H2,1-2H3

InChIKey:

PGCOYJGVAHWCFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cn1)c2c(c(on2)C)COc3ccc(cn3)C(=O)N4CCS(=O)(=O)CC4
CACTVS 3.385	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(C)nc4

Name:

[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

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).