BioLiP

PDB

BioLiP

PDB CCD ID:

A1JIE

Number of entries in BioLiP:

Chemical formula:

C16 H18 I N O

InChI:

InChI=1S/C16H18INO/c1-18-12-11-16(13-5-3-2-4-6-13)19-15-9-7-14(17)8-10-15/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1

InChIKey:

BAEJWAJUFOTUFW-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNCCC(c1ccccc1)Oc2ccc(cc2)I
CACTVS 3.385	CNCC[CH](Oc1ccc(I)cc1)c2ccccc2
OpenEye OEToolkits 2.0.7	CNCC[C@@H](c1ccccc1)Oc2ccc(cc2)I
CACTVS 3.385	CNCC[C@H](Oc1ccc(I)cc1)c2ccccc2

Name:

(3~{S})-3-(4-iodanylphenoxy)-~{N}-methyl-3-phenyl-propan-1-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).