BioLiP

PDB

BioLiP

PDB CCD ID:

505

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O

InChI:

InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1

InChIKey:

VLPIATFUUWWMKC-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@@H](N)COc1c(C)cccc1C
CACTVS 3.341	C[CH](N)COc1c(C)cccc1C
OpenEye OEToolkits 1.5.0	Cc1cccc(c1OCC(C)N)C
OpenEye OEToolkits 1.5.0	Cc1cccc(c1OC[C@@H](C)N)C
ACDLabs 10.04	O(c1c(cccc1C)C)CC(N)C

Name:

(2R)-1-(2,6-dimethylphenoxy)propan-2-amine

ChEMBL:

CHEMBL147507

DrugBank:

DB07129

ZINC:

ZINC000000020257

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).