BioLiP

PDB

BioLiP

PDB CCD ID:

01P

Number of entries in BioLiP:

Chemical formula:

C24 H24 N6 O2

InChI:

InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)

InChIKey:

LNEPMZDEABTAPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
OpenEye OEToolkits 1.7.0	COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4
CACTVS 3.370	COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5

Name:

N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine

ChEMBL:

CHEMBL1738698

ZINC:

ZINC000066156652

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).