SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl3 N4 O2

InChI:

InChI=1S/C14H15Cl3N4O2/c1-7-12(13(18)21-14(19)20-7)23-4-2-3-22-11-6-9(16)8(15)5-10(11)17/h5-6H,2-4H2,1H3,(H4,18,19,20,21)

InChIKey:

KNUBCZHIBGZRJT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c(nc(n1)N)N)OCCCOc2cc(c(cc2Cl)Cl)Cl
CACTVS 3.370	Cc1nc(N)nc(N)c1OCCCOc2cc(Cl)c(Cl)cc2Cl

Name:

2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine

ChEMBL:

ZINC:

ZINC000095921379

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).