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- ChemComp-0EW: N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0EW
NameName: N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide

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Chemical information

Composition
Formula: C22H22F4N4O5S / Number of atoms: 58 / Formula weight: 530.492 / Formal charge: 0
Others

7n66

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0EW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N66
History
Create componentJun 8, 2021
Initial releaseOct 6, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01CCS(=O)(=O)C1(C)CCC(CF)(N=C1N)c1cc(ccc1F)NC(=O)c1cc2OC(F)(F)Oc2cn1
CACTVS 3.385CC[S](=O)(=O)[C]1(C)CC[C](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)C1(CCC(N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)[C@]1(C)CC[C@](CF)(N=C1N)c2cc(NC(=O)c3cc4OC(F)(F)Oc4cn3)ccc2F
OpenEye OEToolkits 2.0.7CCS(=O)(=O)[C@@]1(CC[C@@](N=C1N)(CF)c2cc(ccc2F)NC(=O)c3cc4c(cn3)OC(O4)(F)F)C

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InChI

InChI 1.03InChI=1S/C22H22F4N4O5S/c1-3-36(32,33)20(2)6-7-21(11-23,30-19(20)27)13-8-12(4-5-14(13)24)29-18(31)15-9-16-17(10-28-15)35-22(25,26)34-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1

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InChIKey

InChI 1.03NDIQAOIHFVWZJQ-NHCUHLMSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[3-[(2~{S},5~{R})-6-azanyl-5-ethylsulfonyl-2-(fluoranylmethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluoranyl-phenyl]-2,2-bis(fluoranyl)-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-7n66:
BACE-1 in complex with ligand 12

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