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- ChemComp-SQ8: 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluorany... -

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Basic information

EntryDatabase: PDB chemical components / ID: SQ8
NameName: 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one

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Chemical information

Composition
Formula: C25H23ClFN5O3 / Number of atoms: 58 / Formula weight: 495.933 / Formal charge: 0
Others

7b31

Type: non-polymer / PDB classification: HETAIN / Three letter code: SQ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B31
History
Create componentNov 30, 2020
Initial releaseDec 16, 2020
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 3.385CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
OpenEye OEToolkits 2.0.7CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4ccc(cc4Cl)c5c(cccn5)F

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SMILES CANONICAL

CACTVS 3.385CNc1cc2N(C[C@H]3OC[C@H](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
OpenEye OEToolkits 2.0.7CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4ccc(cc4Cl)c5c(cccn5)F

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InChI

InChI 1.03InChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23-

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InChIKey

InChI 1.03KTACUAZSJJIUKD-QXONSOMPSA-N

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PDB entries

Showing all 1 items

PDB-7b31:
MST3 in complex with compound MRIA9

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