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- ChemComp-9A3: (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9A3
NameName: (2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one

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Chemical information

Composition
Formula: C27H20F3N3O4 / Number of atoms: 57 / Formula weight: 507.461 / Formal charge: 0
Others

5zab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9A3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZAB
History
Create componentFeb 9, 2018
Initial releaseJun 6, 2018
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 12.01c5(CC=2C1=NC(C(N1C=C(N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F)F)ccccc5
CACTVS 3.385OO[C]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.385OO[C@]1(Cc2ccc(cc2)C(F)(F)F)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NC(=CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)C(F)(F)F)OO)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1

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InChIKey

InChI 1.03ISIFAODRJRHDGD-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
OpenEye OEToolkits 2.0.6(2~{S})-2-(dioxidanyl)-6-(4-hydroxyphenyl)-8-(phenylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-3-one

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PDB entries

Showing all 1 items

PDB-5zab:
Crystal structure of cf3-aequorin

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