BioLiP

PDB

BioLiP

PDB CCD ID:

5AP

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl2 N4 O2

InChI:

InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

InChIKey:

RCJFINNFYUNFGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1cc(cc(c1)OC)c2nc(c(c(n2)N)CN)c3ccc(cc3Cl)Cl
CACTVS 3.341	COc1cc(OC)cc(c1)c2nc(N)c(CN)c(n2)c3ccc(Cl)cc3Cl
ACDLabs 10.04	Clc3ccc(c1nc(nc(c1CN)N)c2cc(OC)cc(OC)c2)c(Cl)c3

Name:

5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXYPHENYL)PYRIMIDIN-4-AMINE

ChEMBL:

CHEMBL34062

DrugBank:

DB02004

ZINC:

ZINC000003817007

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).