BioLiP

PDB

BioLiP

PDB CCD ID:

13K

Number of entries in BioLiP:

Chemical formula:

C20 H23 N7 O3

InChI:

InChI=1S/C20H23N7O3/c1-28-16-4-3-14(9-17(16)29-2)24-18-10-15(13-11-22-19(21)23-12-13)25-20(26-18)27-5-7-30-8-6-27/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22,23)(H,24,25,26)

InChIKey:

AAKJGXGPYVKGQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc(nc4)N
ACDLabs 12.01	n2c(Nc1ccc(OC)c(OC)c1)cc(nc2N3CCOCC3)c4cnc(nc4)N
CACTVS 3.370	COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC

Name:

N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine

ChEMBL:

CHEMBL2017978

ZINC:

ZINC000084633124

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).