BioLiP

PDB

BioLiP

PDB CCD ID:

NEE

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O

InChI:

InChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3

InChIKey:

KRDUMXYLMIWMMP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(cc(c1Cl)C)Oc2cccc(c2)Cn3ccnc3
CACTVS 3.370	Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl
ACDLabs 12.01	Clc3c(cc(Oc1cc(ccc1)Cn2ccnc2)cc3C)C

Name:

1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole

ChEMBL:

CHEMBL2326053

ZINC:

ZINC000095581655

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).