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- ChemComp-JAY: (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: JAY
NameName: (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one

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Chemical information

Composition
Formula: C35H33F2N5O2 / Number of atoms: 77 / Formula weight: 593.666 / Formal charge: 0
Others

5x74

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JAY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X74
History
Create componentFeb 27, 2017
Initial releaseOct 4, 2017
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 3.385Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(Nc6ccccc6C5=O)c7ccccc7F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F
OpenEye OEToolkits 2.0.6c1ccc(c(c1)[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F)F

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InChI

InChI 1.03InChI=1S/C35H33F2N5O2/c36-28-13-5-1-9-24(28)32-38-30-15-7-3-11-26(30)34(43)41(32)22-21-40-19-17-23(18-20-40)42-33(25-10-2-6-14-29(25)37)39-31-16-8-4-12-27(31)35(42)44/h1-16,23,32-33,38-39H,17-22H2/t32-,33-/m1/s1

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InChIKey

InChI 1.03ZMXNWFRGUZJFLG-CZNDPXEESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-(2-fluorophenyl)-3-[2-[4-[(2~{R})-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5x74:
The crystal Structure PDE delta in complex with compound (R, R)-1g

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