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- ChemComp-DEO: 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DEO
NameName: 2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-4-(4'-ethoxy-1,1'-biphenyl-4-yl)-4-oxobutanoic acid

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Chemical information

Composition
Formula: C28H25NO6 / Number of atoms: 60 / Formula weight: 471.501 / Formal charge: 0
Others

1ros

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DEO / Model coordinates PDB-ID: 1ROS
History
Create componentDec 8, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC(C(=O)O)CCN4C(=O)c3ccccc3C4=O
CACTVS 3.341CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C3=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(O)=O
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1

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InChIKey

InChI 1.03AQYSXARQCHHHLK-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-4-(4'-ethoxybiphenyl-4-yl)-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-[4-(4-ethoxyphenyl)phenyl]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-1ros:
Crystal structure of MMP-12 complexed to 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl-4-(4-ethoxy[1,1-biphenyl]-4-yl)-4-oxobutanoic acid

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