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- ChemComp-1D9: 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1D9
NameName: 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid

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Chemical information

Composition
Formula: C26H15F6NO5 / Number of atoms: 53 / Formula weight: 535.391 / Formal charge: 0
Others

4ibj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1D9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IBJ
History
Create componentDec 11, 2012
Initial releaseMar 19, 2014
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 12.01FC(F)(F)c1cccc(c1)C(=O)C3=C(O)C(=O)N(c2cccc(C(=O)O)c2)C3c4cccc(c4)C(F)(F)F
CACTVS 3.370OC(=O)c1cccc(c1)N2[CH](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)C2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cccc(c1)N2[C@@H](c3cccc(c3)C(F)(F)F)C(=C(O)C2=O)C(=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H15F6NO5/c27-25(28,29)16-7-1-4-13(10-16)20-19(21(34)14-5-2-8-17(11-14)26(30,31)32)22(35)23(36)33(20)18-9-3-6-15(12-18)24(37)38/h1-12,20,35H,(H,37,38)/t20-/m0/s1

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InChIKey

InChI 1.03MUBQJGQKNOXGPU-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]-5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
OpenEye OEToolkits 1.7.63-[(2S)-4-oxidanyl-5-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid

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PDB entries

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

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