BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELA

Number of entries in BioLiP:

Chemical formula:

C19 H24 I N O3

InChI:

InChI=1S/C19H24INO3/c1-13(21-12-14-7-5-6-8-17(14)22-2)9-15-10-19(24-4)16(20)11-18(15)23-3/h5-8,10-11,13,21H,9,12H2,1-4H3/t13-/m1/s1

InChIKey:

XRQNUXKKHOVYIR-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(Cc1cc(c(cc1OC)I)OC)NCc2ccccc2OC
OpenEye OEToolkits 2.0.7	C[C@H](Cc1cc(c(cc1OC)I)OC)NCc2ccccc2OC
CACTVS 3.385	COc1ccccc1CN[C@H](C)Cc2cc(OC)c(I)cc2OC
CACTVS 3.385	COc1ccccc1CN[CH](C)Cc2cc(OC)c(I)cc2OC

Name:

(2~{R})-1-(4-iodanyl-2,5-dimethoxy-phenyl)-~{N}-[(2-methoxyphenyl)methyl]propan-2-amine

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).