BioLiP

PDB

BioLiP

PDB CCD ID:

E9Z

Number of entries in BioLiP:

Chemical formula:

C16 H19 Cl N4 O2

InChI:

InChI=1S/C16H19ClN4O2/c1-22-8-9-23-13-6-4-12(5-7-13)20-16-18-10-14(17)15(21-16)19-11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3,(H2,18,19,20,21)

InChIKey:

JFFMERHILPGKFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cnc(nc1NC2CC2)Nc3ccc(OCCOC)cc3
OpenEye OEToolkits 1.7.0	COCCOc1ccc(cc1)Nc2ncc(c(n2)NC3CC3)Cl
CACTVS 3.370	COCCOc1ccc(Nc2ncc(Cl)c(NC3CC3)n2)cc1

Name:

5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine

ZINC:

ZINC000098208818

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).