BioLiP

PDB

BioLiP

PDB CCD ID:

X1A

Number of entries in BioLiP:

Chemical formula:

C18 H22 N8 O S

InChI:

InChI=1S/C18H22N8OS/c1-12-5-15(26-16(22-12)20-11-21-26)25-4-3-18(10-25)8-24(9-18)7-14-6-19-17(28-14)23-13(2)27/h5-6,11H,3-4,7-10H2,1-2H3,(H,19,23,27)

InChIKey:

DSEWUBFXIVTHKH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc(s5)NC(=O)C
CACTVS 3.385	CC(=O)Nc1sc(CN2CC3(CCN(C3)c4cc(C)nc5ncnn45)C2)cn1
ACDLabs 12.01	C(Nc1sc(cn1)CN2CC5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C

Name:

N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide

ChEMBL:

CHEMBL4742928

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).