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- ChemComp-1DK: {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DK
NameName: {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid

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Chemical information

Composition
Formula: C26H23NO5S / Number of atoms: 56 / Formula weight: 461.53 / Formal charge: 0
Others

4ibb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IBB
History
Create componentDec 11, 2012
Initial releaseFeb 26, 2014
External linksUniChem / ChemSpider / 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 12.01O=C(C2=C(O)C(=O)N(c1ccc(cc1)CC(=O)O)C2c3cc(c(cc3C)C)C)c4sccc4
CACTVS 3.370Cc1cc(C)c(cc1C)[CH]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C

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SMILES CANONICAL

CACTVS 3.370Cc1cc(C)c(cc1C)[C@H]2N(C(=O)C(=C2C(=O)c3sccc3)O)c4ccc(CC(O)=O)cc4
OpenEye OEToolkits 1.7.6Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C

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InChI

InChI 1.03InChI=1S/C26H23NO5S/c1-14-11-16(3)19(12-15(14)2)23-22(24(30)20-5-4-10-33-20)25(31)26(32)27(23)18-8-6-17(7-9-18)13-21(28)29/h4-12,23,31H,13H2,1-3H3,(H,28,29)/t23-/m1/s1

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InChIKey

InChI 1.03BCVUJQWONQBDJX-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid
OpenEye OEToolkits 1.7.62-[4-[4-oxidanyl-5-oxidanylidene-3-thiophen-2-ylcarbonyl-2-(2,4,5-trimethylphenyl)-2H-pyrrol-1-yl]phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4ibb:
Ebola virus VP35 bound to small molecule

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