BioLiP

PDB

BioLiP

PDB CCD ID:

JTZ

Number of entries in BioLiP:

Chemical formula:

C15 H23 N O2

InChI:

InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1

InChIKey:

PAZJSJFMUHDSTF-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1ccccc1C\C=C)CC(O)CNC(C)C
OpenEye OEToolkits 1.7.0	CC(C)NCC(COc1ccccc1CC=C)O
OpenEye OEToolkits 1.7.0	CC(C)NC[C@@H](COc1ccccc1CC=C)O
CACTVS 3.370	CC(C)NC[C@H](O)COc1ccccc1CC=C
CACTVS 3.370	CC(C)NC[CH](O)COc1ccccc1CC=C

Name:

(2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol

ChEMBL:

CHEMBL1160734

ZINC:

ZINC000000086599

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).