BioLiP

PDB

BioLiP

PDB CCD ID:

RKZ

Number of entries in BioLiP:

Chemical formula:

C21 H22 N6 O

InChI:

InChI=1S/C21H22N6O/c1-13(28-16-6-4-3-5-7-16)12-27-14(2)24-18-9-8-17(25-21(18)27)15-10-19(22)26-20(23)11-15/h3-11,13H,12H2,1-2H3,(H4,22,23,26)/t13-/m1/s1

InChIKey:

PUGXENIKUPHCAF-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2ccc(nc2n1CC(C)Oc3ccccc3)c4cc(nc(c4)N)N
CACTVS 3.385	C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4
OpenEye OEToolkits 2.0.7	Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccc3)c4cc(nc(c4)N)N
CACTVS 3.385	C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4

Name:

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

ChEMBL:

CHEMBL4575900

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).