BioLiP

PDB

BioLiP

PDB CCD ID:

4YX

Number of entries in BioLiP:

Chemical formula:

C22 H32 N8 O

InChI:

InChI=1S/C22H32N8O/c1-15(2)30-16(3)26-17-14-25-20(13-18(17)30)27-19-5-10-24-21(28-19)29-11-7-22(31-4,6-9-23)8-12-29/h5,10,13-15H,6-9,11-12,23H2,1-4H3,(H,24,25,27,28)

InChIKey:

CGDZTEHAPAOWKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC
CACTVS 3.385	COC1(CCN)CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(C)nc4cn3)n2
ACDLabs 12.01	c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(CC4)(CCN)OC

Name:

N-{2-[4-(2-aminoethyl)-4-methoxypiperidin-1-yl]pyrimidin-4-yl}-2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine

ChEMBL:

CHEMBL3736430

ZINC:

ZINC000222729835

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).