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- ChemComp-EJ7: N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: EJ7
NameName: N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide

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Chemical information

Composition
Formula: C18H18FN5O3 / Number of atoms: 45 / Formula weight: 371.366 / Formal charge: 0
Others

6c2i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EJ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C2I
History
Create componentJan 12, 2018
Initial releaseFeb 21, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC
CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)O[CH]4C[CH]34
OpenEye OEToolkits 2.0.6CC1(C2CC2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)O[C@@H]4C[C@H]34
OpenEye OEToolkits 2.0.6C[C@]1([C@H]2C[C@H]2OC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OC

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InChI

InChI 1.03InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1

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InChIKey

InChI 1.03LUOFRFUNXXGHFC-UCMVZMLTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[3-[(1~{R},5~{S},6~{R})-3-azanyl-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoranyl-phenyl]-5-methoxy-pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6c2i:
Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide

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