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- ChemComp-RXC: (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXC
NameName: (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

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Chemical information

Composition
Formula: C19H13ClN2O6 / Number of atoms: 41 / Formula weight: 400.769 / Formal charge: 0
Others

3dej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RXC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DEJ
History
Create componentJun 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
CACTVS 3.341CC(=O)O[CH](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CC(=O)OC(c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O

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SMILES CANONICAL

CACTVS 3.341CC(=O)O[C@H](C(=O)Nc1cccc2C(=O)NC(=O)C(=O)c12)c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CC(=O)O[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O

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InChI

InChI 1.03InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1

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InChIKey

InChI 1.03OVSAMUIBGQSLDC-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
OpenEye OEToolkits 1.5.0[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] ethanoate

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PDB entries

Showing all 1 items

PDB-3dej:
Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors

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