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- ChemComp-Z93: 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z93
NameName: 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium
Synonyms: N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

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Chemical information

Composition
Formula: C24H19N4O4 / Number of atoms: 51 / Formula weight: 427.432 / Formal charge: 1
Others

3lea

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LEA
History
Create componentJan 16, 2010
Modify aromatic flagJun 4, 2011
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

CACTVS 3.352COc1ccc2C=[N+](C[C]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)C(=O)[N+](=C2)CC3(C(=O)NC(=O)N3)c4ccc(cc4)c5cccnc5

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SMILES CANONICAL

CACTVS 3.352COc1ccc2C=[N+](C[C@]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)C(=O)[N+](=C2)C[C@@]3(C(=O)NC(=O)N3)c4ccc(cc4)c5cccnc5

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InChI

InChI 1.03InChI=1S/C24H18N4O4/c1-32-19-9-6-17-13-28(21(29)20(17)11-19)14-24(22(30)26-23(31)27-24)18-7-4-15(5-8-18)16-3-2-10-25-12-16/h2-13H,14H2,1H3,(H-,26,27,30,31)/p+1/t24-/m0/s1

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InChIKey

InChI 1.03IPWWTFLYEBQOPS-DEOSSOPVSA-O

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PDB entries

Showing all 1 items

PDB-3lea:
Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-hydantoin inhibitor

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