BioLiP

PDB

BioLiP

PDB CCD ID:

B41

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O2

InChI:

InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1

InChIKey:

SHXWCVYOXRDMCX-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H](Cc1ccc2c(c1)OCO2)NC
CACTVS 3.341	CN[CH](C)Cc1ccc2OCOc2c1
CACTVS 3.341	CN[C@@H](C)Cc1ccc2OCOc2c1
OpenEye OEToolkits 1.5.0	CC(Cc1ccc2c(c1)OCO2)NC
ACDLabs 10.04	O1c2ccc(cc2OC1)CC(NC)C

Name:

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;
3,4 methylenedioxy-n-methylamphetamine;
MDMA;
Ecstasy

ChEMBL:

CHEMBL195390

ZINC:

ZINC000000000859

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).