BioLiP

PDB

BioLiP

PDB CCD ID:

N47

Number of entries in BioLiP:

Chemical formula:

C20 H29 N5 O2

InChI:

InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)

InChIKey:

HWEQZXCORSHBDW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
ACDLabs 12.01	N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
OpenEye OEToolkits 2.0.7	Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC

Name:

N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine

ChEMBL:

CHEMBL4759665

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).