BioLiP

PDB

BioLiP

PDB CCD ID:

VFL

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O2

InChI:

InChI=1S/C11H17NO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7,12H2,1-2H3/t10-/m1/s1

InChIKey:

MUMARLPGCDVFQA-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NCC(O)COc1ccc(C)cc1C
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)C)OCC(CN)O
CACTVS 3.385	Cc1ccc(OC[CH](O)CN)c(C)c1
CACTVS 3.385	Cc1ccc(OC[C@H](O)CN)c(C)c1
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)C)OC[C@@H](CN)O

Name:

(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol

ZINC:

ZINC000002685827

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).