BioLiP

PDB

BioLiP

PDB CCD ID:

4OQ

Number of entries in BioLiP:

Chemical formula:

C20 H22 Cl F N4

InChI:

InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3

InChIKey:

NQBRFDSRSGHBBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)ccc14
ACDLabs 12.01	C(C)N3c1ccc(cc1N=C(c2c3ccc(Cl)c2)N4CCN(C)CC4)F
OpenEye OEToolkits 1.9.2	CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N4CCN(CC4)C)Cl

Name:

2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine

ChEMBL:

CHEMBL3609330

ZINC:

ZINC000263620801

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).