BioLiP

PDB

BioLiP

PDB CCD ID:

A1EK5

Number of entries in BioLiP:

Chemical formula:

C11 H16 I N O2

InChI:

InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1

InChIKey:

BGMZUEKZENQUJY-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(C[C@@H](C)N)c(OC)cc1I
OpenEye OEToolkits 2.0.7	C[C@H](Cc1cc(c(cc1OC)I)OC)N
OpenEye OEToolkits 2.0.7	CC(Cc1cc(c(cc1OC)I)OC)N
CACTVS 3.385	COc1cc(C[CH](C)N)c(OC)cc1I

Name:

(2~{R})-1-(4-iodanyl-2,5-dimethoxy-phenyl)propan-2-amine

ChEMBL:

CHEMBL134519

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).