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- ChemComp-CP8: 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: CP8
NameName: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl) ethyl-4-(4'-ethoxy [1,1'-biphenyl]-4-yl)-4-oxobutanoic acid
Synonyms: CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE

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Chemical information

Composition
Formula: C19H20N2O4S / Number of atoms: 46 / Formula weight: 372.438 / Formal charge: 0
Others

1utt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CP8 / Model coordinates PDB-ID: 1UTT
History
Create componentDec 10, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C2N(Cc1ccccc1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4
CACTVS 3.341CN1c2ccc(cc2C[S]1(=O)=O)[CH]3CN(Cc4ccccc4)C(=O)CO3
OpenEye OEToolkits 1.5.0CN1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3
OpenEye OEToolkits 1.5.0C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)CO3)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1

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InChIKey

InChI 1.03CIUMOGWIMXNXSQ-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6S)-4-benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzisothiazol-5-yl)morpholin-3-one
OpenEye OEToolkits 1.5.0(6S)-6-[(1R)-1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-4-(phenylmethyl)morpholin-3-one

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PDB entries

Showing all 1 items

PDB-1utt:
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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