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- ChemComp-JV1: (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JV1
NameName: (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one

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Chemical information

Composition
Formula: C16H11NO5 / Number of atoms: 33 / Formula weight: 297.262 / Formal charge: 0
Others

6ssz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JV1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SSZ
History
Create componentSep 9, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385[O-][N+](=O)c1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)[N+](=O)[O-])C(=O)C=Cc2ccc3c(c2)OCO3

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SMILES CANONICAL

CACTVS 3.385[O-][N+](=O)c1cccc(c1)C(=O)\C=C\c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3c(c2)OCO3

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InChI

InChI 1.03InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2/b6-4+

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InChIKey

InChI 1.03MALGARLLWBWYQV-GQCTYLIASA-N

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PDB entries

Showing all 1 items

PDB-6ssz:
Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor.

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