BioLiP

PDB

BioLiP

PDB CCD ID:

WG4

Number of entries in BioLiP:

Chemical formula:

C20 H25 N7 O S

InChI:

InChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/t20-/m0/s1

InChIKey:

RJDUUKXZMXIWIE-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C
ACDLabs 12.01	CC(=O)Nc1sc(cn1)CN5CCC2(CN(CC2)c4cc(C)n3ccnc3n4)C5
CACTVS 3.385	CC(=O)Nc1sc(CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
CACTVS 3.385	CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
OpenEye OEToolkits 2.0.7	Cc1cc(nc2n1ccn2)N3CCC4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C

Name:

N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide

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).