BioLiP

PDB

BioLiP

PDB CCD ID:

Y5N

Number of entries in BioLiP:

Chemical formula:

C19 H16 Cl2 N2

InChI:

InChI=1S/C19H16Cl2N2/c20-16-7-4-8-17(12-16)23-18(11-14-5-2-1-3-6-14)15-9-10-19(21)22-13-15/h1-10,12-13,18,23H,11H2/t18-/m0/s1

InChIKey:

FPQMXEJXTNDYME-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl
CACTVS 3.385	Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1
CACTVS 3.385	Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)nc3)c1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc3cccc(c3)Cl

Name:

3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline

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).