BioLiP

PDB

BioLiP

PDB CCD ID:

6QG

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O4 S

InChI:

InChI=1S/C21H22N2O4S/c1-15-21-18-9-7-17(8-10-18)13-22-28(24,25)11-3-5-16-4-2-6-19(12-16)26-14-20(21)27-23-15/h2,4,6-10,12,22H,3,5,11,13-14H2,1H3

InChIKey:

XUNBRRXZHVGCEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4
CACTVS 3.385	Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3

Name:

3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione

ZINC:

ZINC000584905243

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).