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- ChemComp-GY7: 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: GY7
NameName: 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Synonyms: SRI-29731

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Chemical information

Composition
Formula: C24H22F2N4O4 / Number of atoms: 56 / Formula weight: 468.453 / Formal charge: 0
Others

5we9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WE9
History
Create componentJul 11, 2017
Initial releaseDec 27, 2017
Modify synonymsMar 1, 2021
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 12.01c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4F)F)O

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SMILES CANONICAL

CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4F)F)O

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InChI

InChI 1.03InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1

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InChIKey

InChI 1.03XCPZFRIVOHADCX-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.62-[(2~{S})-1-[2,6-bis(fluoranyl)phenyl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenylethyl)-1~{H}-pyrimidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5we9:
Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7b (SRI-29731)

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