BioLiP

PDB

BioLiP

PDB CCD ID:

A1CNG

Number of entries in BioLiP:

Chemical formula:

C16 H11 Br F N3 O2

InChI:

InChI=1S/C16H11BrFN3O2/c17-10-2-1-3-11(15(10)18)21-16-9-6-13-14(23-5-4-22-13)7-12(9)19-8-20-16/h1-3,6-8H,4-5H2,(H,19,20,21)

InChIKey:

MTLUFWWVOINWEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4
ACDLabs 14.52	Brc1cccc(Nc2ncnc3cc4OCCOc4cc32)c1F

Name:

N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine

ChEMBL:

CHEMBL4743220

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).