BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5V

Number of entries in BioLiP:

Chemical formula:

C19 H27 N7 O

InChI:

InChI=1S/C19H27N7O/c1-13(2)26-14(3)12-25-18(26)11-17(23-25)21-16-5-8-20-19(22-16)24-9-6-15(27-4)7-10-24/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,20,21,22,23)

InChIKey:

ZZKCZHHGEXPUGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn2c(n1C(C)C)cc(n2)Nc3ccnc(n3)N4CCC(CC4)OC
CACTVS 3.385	COC1CCN(CC1)c2nccc(Nc3cc4n(cc(C)n4C(C)C)n3)n2
ACDLabs 14.52	COC1CCN(CC1)c1nccc(Nc2cc3n(c(C)cn3n2)C(C)C)n1

Name:

(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine;
AUR-3418

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).