BioLiP

PDB

BioLiP

PDB CCD ID:

TQ6

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O S

InChI:

InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)

InChIKey:

CZLWCJRHDBTCGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N
CACTVS 3.341	Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
ACDLabs 10.04	n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3

Name:

5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE

ChEMBL:

CHEMBL328827

DrugBank:

DB02001

ZINC:

ZINC000008642910

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).