BioLiP

PDB

BioLiP

PDB CCD ID:

RK2

Number of entries in BioLiP:

Chemical formula:

C20 H21 N7 O

InChI:

InChI=1S/C20H21N7O/c1-12(28-19-5-3-4-8-23-19)11-27-13(2)24-16-7-6-15(25-20(16)27)14-9-17(21)26-18(22)10-14/h3-10,12H,11H2,1-2H3,(H4,21,22,26)/t12-/m1/s1

InChIKey:

CCUMIOKJQCVBML-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccn3)c4cc(nc(c4)N)N
OpenEye OEToolkits 2.0.7	Cc1nc2ccc(nc2n1CC(C)Oc3ccccn3)c4cc(nc(c4)N)N
CACTVS 3.385	C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4
CACTVS 3.385	C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccn4

Name:

4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChEMBL:

CHEMBL5092833

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).