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BioLiP

PDB CCD ID: B41
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](Cc1ccc2c(c1)OCO2)NC
CACTVS 3.341CN[CH](C)Cc1ccc2OCOc2c1
CACTVS 3.341CN[C@@H](C)Cc1ccc2OCOc2c1
OpenEye OEToolkits 1.5.0CC(Cc1ccc2c(c1)OCO2)NC
ACDLabs 10.04O1c2ccc(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, Peter L 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).

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