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- ChemComp-0QQ: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0QQ
NameName: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

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Chemical information

Composition
Formula: C20H20F2N4O3S / Number of atoms: 50 / Formula weight: 434.46 / Formal charge: 0
Others

7f1d

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0QQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F1D
History
Create componentJun 11, 2021
Initial releaseFeb 23, 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

CACTVS 3.385C[CH]1SC(=N[C](C)([CH]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
OpenEye OEToolkits 2.0.7CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1SC(=N[C@@](C)([C@H]1F)c2cc(NC(=O)c3cc4OCCOc4cn3)ccc2F)N
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OCCO4)F

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InChI

InChI 1.03InChI=1S/C20H20F2N4O3S/c1-10-17(22)20(2,26-19(23)30-10)12-7-11(3-4-13(12)21)25-18(27)14-8-15-16(9-24-14)29-6-5-28-15/h3-4,7-10,17H,5-6H2,1-2H3,(H2,23,26)(H,25,27)/t10-,17+,20-/m1/s1

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InChIKey

InChI 1.03LQVIUEMPEFSVOL-CPRIZNHFSA-N

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PDB entries

Showing all 2 items

PDB-7f1d:
Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

PDB-7f1g:
BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide

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