BioLiP

PDB

BioLiP

PDB CCD ID:

A1H0J

Number of entries in BioLiP:

Chemical formula:

C8 H10 I N

InChI:

InChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1

InChIKey:

HLCLTOJXMUXWQW-ZCFIWIBFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)I)N
OpenEye OEToolkits 2.0.7	C[C@H](c1ccc(cc1)I)N
CACTVS 3.385	C[CH](N)c1ccc(I)cc1
CACTVS 3.385	C[C@@H](N)c1ccc(I)cc1

Name:

(1~{R})-1-(4-iodophenyl)ethanamine

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).