BioLiP

PDB

BioLiP

PDB CCD ID:

A1EA0

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl2 N

InChI:

InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1

InChIKey:

SRPXSILJHWNFMK-MEDUHNTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@@H](CC[C@H]2N)c3ccc(c(c3)Cl)Cl
CACTVS 3.385	N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(CCC2N)c3ccc(c(c3)Cl)Cl

Name:

(1~{R},4~{S})-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;
Dasotraline

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).