BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXE

Number of entries in BioLiP:

Chemical formula:

C19 H24 N4 O3 S

InChI:

InChI=1S/C19H24N4O3S/c1-14-3-5-16(6-4-14)23-15(2)20-21-18(23)27-11-17(24)22-8-10-25-9-7-19(22)12-26-13-19/h3-6H,7-13H2,1-2H3

InChIKey:

KUDKRWGVGOOBNR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)n2c(nnc2SCC(=O)N3CCOCCC34COC4)C
CACTVS 3.385	Cc1ccc(cc1)n2c(C)nnc2SCC(=O)N3CCOCCC34COC4

Name:

1-(2,8-dioxa-5-azaspiro[3.6]decan-5-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

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).