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- ChemComp-PJN: (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: PJN
NameName: (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one

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Chemical information

Composition
Formula: C23H16N2O6 / Number of atoms: 47 / Formula weight: 416.383 / Formal charge: 0
Others

6ysm
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: PJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YSM
History
Create componentApr 22, 2020
Initial releaseDec 21, 2022
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 3.385Oc1ccccc1N2[CH](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(=O)=O)c4ccccc4O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccccc1N2[C@H](c3ccc(cc3)[N](=O)=O)C(=C(O)C2=O)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)N(=O)=O)c4ccccc4O)O

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InChI

InChI 1.03InChI=1S/C23H16N2O6/c26-18-9-5-4-8-17(18)24-20(14-10-12-16(13-11-14)25(30)31)19(22(28)23(24)29)21(27)15-6-2-1-3-7-15/h1-13,20,26,28H/t20-/m1/s1

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InChIKey

InChI 1.03UQZFYWKUHIJIEJ-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-7pwt:
Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptor alpha phosphopeptide, stabilised by pyrrolidone derivative 228

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