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- ChemComp-KU7: 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: KU7
NameName: 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

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Chemical information

Composition
Formula: C25H25FN4O6 / Number of atoms: 61 / Formula weight: 496.488 / Formal charge: 0
Others

5wa6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KU7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WA6
History
Create componentJun 27, 2017
Initial releaseMay 2, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc4)F)=O
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F)O

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SMILES CANONICAL

CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F)C(=O)NCCOc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O

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InChI

InChI 1.03InChI=1S/C25H25FN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1

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InChIKey

InChI 1.03JUQCRNPUGAGYNP-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.62-[(2~{S})-1-[2-(2-fluoranylphenoxy)ethanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenoxyethyl)-1~{H}-pyrimidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5wa6:
Crystal structure of the influenza virus PA endonuclease in complex with an inhibitor - SRI-30007

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