BioLiP

PDB

BioLiP

PDB CCD ID:

DD2

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl2 N5 O

InChI:

InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)

InChIKey:

XVLUVRFYGVJKGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4)N)N
CACTVS 3.341	Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cccc(Cl)c4Cl)cccc2n1
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)Cl)Cl)CN2CCC(CC2)COc3cccc4c3c(nc(n4)N)N

Name:

5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

ChEMBL:

CHEMBL1232147

DrugBank:

DB07643

ZINC:

ZINC000053683120

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).