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- ChemComp-P6J: N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azab... -

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Basic information

EntryDatabase: PDB chemical components / ID: P6J
NameName: N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C22H21F2N5O3S / Number of atoms: 54 / Formula weight: 473.496 / Formal charge: 0
Others

6pz4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PZ4
History
Create componentAug 1, 2019
Initial releaseOct 23, 2019
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

ACDLabs 12.01COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C
CACTVS 3.385COC[C]12C[CH]1[C](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F
OpenEye OEToolkits 2.0.7CC1(C2CC2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C

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SMILES CANONICAL

CACTVS 3.385COC[C@]12C[C@H]1[C@](C)(N=C(N)S2)c3cc(NC(=O)c4cnc(OCC#C)cn4)cc(F)c3F
OpenEye OEToolkits 2.0.7C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)COC)c3cc(cc(c3F)F)NC(=O)c4cnc(cn4)OCC#C

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InChI

InChI 1.03InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1

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InChIKey

InChI 1.03IPUJINDWAGRAHN-KNXBSLHKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[3-[(1~{S},5~{S},6~{S})-3-azanyl-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-bis(fluoranyl)phenyl]-5-prop-2-ynoxy-pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6pz4:
co-crystal structure of BACE with inhibitor AM-6494

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