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- ChemComp-85E: {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 85E
NameName: {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium

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Chemical information

Composition
Formula: C24H18FN6O / Number of atoms: 50 / Formula weight: 425.438 / Formal charge: 1
Others

7s1r

Type: non-polymer / PDB classification: HETAIN / Three letter code: 85E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7S1R
History
Create componentSep 4, 2021
Initial releaseJan 26, 2022
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 12.01N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1
CACTVS 3.385Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F

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SMILES CANONICAL

CACTVS 3.385Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(cc5ccccc5c4C#N)F

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InChI

InChI 1.03InChI=1S/C24H17FN6O/c1-31-23(22-18(10-26)15-5-3-2-4-13(15)9-20(22)25)19(12-28-31)14-6-7-16-17(8-14)21(11-27)29-30-24(16)32/h2-9,12H,11,27H2,1H3,(H,30,32)/p+1

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InChIKey

InChI 1.03BPTYWAYMKBEXES-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.01{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
OpenEye OEToolkits 2.0.7[7-[5-(1-cyano-3-fluoranyl-naphthalen-2-yl)-1-methyl-pyrazol-4-yl]-4-oxidanylidene-3~{H}-phthalazin-1-yl]methylazanium

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PDB entries

Showing all 1 items

PDB-7s1r:
PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (compound (M)-31)

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