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- ChemComp-PZQ: PRAZIQUANTEL -

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Basic information

EntryDatabase: PDB chemical components / ID: PZQ
NameName: praziquantel
Commentmedication*YM

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Chemical information

Composition
Formula: C19H24N2O2 / Number of atoms: 47 / Formula weight: 312.406 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PZQ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C4N2CCc1c(cccc1)C2CN(C(=O)C3CCCCC3)C4
CACTVS 3.341O=C1CN(C[CH]2N1CCc3ccccc23)C(=O)C4CCCCC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.341O=C1CN(C[C@@H]2N1CCc3ccccc23)C(=O)C4CCCCC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1

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InChIKey

InChI 1.03FSVJFNAIGNNGKK-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(11bR)-2-(cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one
OpenEye OEToolkits 1.5.0(11bR)-2-cyclohexylcarbonyl-3,6,7,11b-tetrahydro-1H-pyrazino[6,1-a]isoquinolin-4-one

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PDB entries

Showing all 1 items

PDB-1gtb:
CRYSTAL STRUCTURES OF A SCHISTOSOMAL DRUG AND VACCINE TARGET: GLUTATHIONE S-TRANSFERASE FROM SCHISTOSOMA JAPONICA AND ITS COMPLEX WITH THE LEADING ANTISCHISTOSOMAL DRUG PRAZIQUANTEL

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