BioLiP

PDB

BioLiP

PDB CCD ID:

CZX

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2

InChI:

InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

InChIKey:

CUHVIMMYOGQXCV-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](c1c[nH]cn1)c2cccc(C)c2C
CACTVS 3.385	C[CH](c1c[nH]cn1)c2cccc(C)c2C
OpenEye OEToolkits 2.0.7	Cc1cccc(c1C)[C@H](C)c2c[nH]cn2
OpenEye OEToolkits 2.0.7	Cc1cccc(c1C)C(C)c2c[nH]cn2

Name:

4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole

ChEMBL:

CHEMBL778

DrugBank:

DB00633

ZINC:

ZINC000004632106

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).