BioLiP

PDB

BioLiP

PDB CCD ID:

VU2

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N O

InChI:

InChI=1S/C15H16ClNO/c16-14-8-6-12(7-9-14)11-18-15(10-17)13-4-2-1-3-5-13/h1-9,15H,10-11,17H2/t15-/m1/s1

InChIKey:

KFVPLCBTGAXYHI-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc(cc1)[C@@H](CN)OCc2ccc(cc2)Cl
ACDLabs 10.04	Clc1ccc(cc1)COC(c2ccccc2)CN
CACTVS 3.352	NC[C@@H](OCc1ccc(Cl)cc1)c2ccccc2
CACTVS 3.352	NC[CH](OCc1ccc(Cl)cc1)c2ccccc2
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C(CN)OCc2ccc(cc2)Cl

Name:

(2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE

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).