BioLiP

PDB

BioLiP

PDB CCD ID:

0OT

Number of entries in BioLiP:

Chemical formula:

C21 H23 Br2 N3 O2

InChI:

InChI=1S/C21H23Br2N3O2/c1-2-28-21-14(10-15(22)11-17(21)23)13-24-8-5-9-25-20-12-19(27)16-6-3-4-7-18(16)26-20/h3-4,6-7,10-12,24H,2,5,8-9,13H2,1H3,(H2,25,26,27)

InChIKey:

IAGLKMDFSLVFID-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2
ACDLabs 12.01	Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
CACTVS 3.370	CCOc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2

Name:

2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one

ChEMBL:

CHEMBL160506

ZINC:

ZINC000013487766

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).