BioLiP

PDB

BioLiP

PDB CCD ID:

7X7

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N5 O3

InChI:

InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)

InChIKey:

PNEWIQAEGKQNCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
ACDLabs 10.04	Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5
CACTVS 3.341	Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3

Name:

N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

ChEMBL:

CHEMBL255874

DrugBank:

DB07255

ZINC:

ZINC000029042996

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).