BioLiP

PDB

BioLiP

PDB CCD ID:

GD0

Number of entries in BioLiP:

Chemical formula:

C16 H21 I N2 O2

InChI:

InChI=1S/C16H21IN2O2/c1-4-21-10-13-18-15(17)14(12-8-6-5-7-9-12)19(13)11-16(2,3)20/h5-9,20H,4,10-11H2,1-3H3

InChIKey:

XCYMSVIYUJTAPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
OpenEye OEToolkits 2.0.7	CCOCc1nc(c(n1CC(C)(C)O)c2ccccc2)I

Name:

1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol

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).