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- ChemComp-C7X: N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7X
NameName: N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C23H21F2N5O2S / Number of atoms: 54 / Formula weight: 469.507 / Formal charge: 0
Others

6jsf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JSF
History
Create componentApr 12, 2019
Initial releaseAug 28, 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

CACTVS 3.385C[C]1(N=C(N)SC[CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
OpenEye OEToolkits 2.0.6CC1(C(CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(N=C(N)SC[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
OpenEye OEToolkits 2.0.6C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF

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InChI

InChI 1.03InChI=1S/C23H21F2N5O2S/c1-23(17(12-33-22(26)30-23)14-5-3-2-4-6-14)16-9-15(7-8-18(16)25)29-21(31)19-10-28-20(11-27-19)32-13-24/h2-11,17H,12-13H2,1H3,(H2,26,30)(H,29,31)/t17-,23+/m0/s1

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InChIKey

InChI 1.03BCDWEYSMCDBNJS-GAJHUEQPSA-N

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PDB entries

Showing all 1 items

PDB-6jsf:
Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide

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