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- ChemComp-9PJ: 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9PJ
NameName: 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile

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Chemical information

Composition
Formula: C22H15F7N4O3 / Number of atoms: 51 / Formula weight: 516.368 / Formal charge: 0
Others

7sls

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9PJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SLS
History
Create componentOct 25, 2021
Initial releaseNov 23, 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

ACDLabs 12.01FC(F)C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
CACTVS 3.385CC1=NC(=O)C(=C[CH]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F)F)(F)F)C(F)F)C#N

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SMILES CANONICAL

CACTVS 3.385CC1=NC(=O)C(=C[C@H]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F
OpenEye OEToolkits 2.0.7Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F)F)(F)F)C(F)F)C#N

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InChI

InChI 1.03InChI=1S/C22H15F7N4O3/c1-9-12(6-30)3-11(18(24)25)5-15(9)36-16-17(22(28,29)21(26)27)31-8-33(20(16)35)7-13-4-14(23)19(34)32-10(13)2/h3-5,8,13,18,21H,7H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03YVSVCEXZEPOJHL-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile
OpenEye OEToolkits 2.0.75-[bis(fluoranyl)methyl]-3-[1-[(5-fluoranyl-2-methyl-6-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-6-oxidanylidene-4-[1,1,2,2-tetrakis(fluoranyl)ethyl]pyrimidin-5-yl]oxy-2-methyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-7sls:
HIV Reverse Transcriptase with compound Pyr02

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