BioLiP

PDB

BioLiP

PDB CCD ID:

KSK

Number of entries in BioLiP:

Chemical formula:

C22 H29 N7 O3

InChI:

InChI=1S/C22H29N7O3/c1-22(2,24)11-25-17-10-16(12-5-6-12)27-21-18(19(23)30)20(28-29(17)21)26-13-7-14(31-3)9-15(8-13)32-4/h7-10,12,25H,5-6,11,24H2,1-4H3,(H2,23,30)(H,26,28)

InChIKey:

XNYWWKRLFGHJRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O)C4CC4)cc(OC)c1
OpenEye OEToolkits 1.7.0	CC(C)(CNc1cc(nc2n1nc(c2C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N

Name:

7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide

ZINC:

ZINC000006745353

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).