BioLiP

PDB

BioLiP

PDB CCD ID:

834

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N3 O3

InChI:

InChI=1S/C23H24ClN3O3/c1-13(2)20-15(4)25-22(17-7-5-6-8-18(17)24)27(20)26-23(28)16-9-10-19-21(14(16)3)30-12-11-29-19/h5-10,13H,11-12H2,1-4H3,(H,26,28)

InChIKey:

XLNQTHXOKGRTAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C)C(C)C)C
OpenEye OEToolkits 1.7.0	Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(nc3c4ccccc4Cl)C)C(C)C
CACTVS 3.352	CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl

Name:

N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;
N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide

ZINC:

ZINC000034391431

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).