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- ChemComp-C6U: N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: C6U
NameName: N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C17H16ClFN4OS / Number of atoms: 41 / Formula weight: 378.852 / Formal charge: 0
Others

6jsg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JSG
History
Create componentApr 11, 2019
Initial releaseAug 28, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / PubChem / PubChem_TPharma / 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

CACTVS 3.385C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
OpenEye OEToolkits 2.0.6CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
OpenEye OEToolkits 2.0.6C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl

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InChI

InChI 1.03InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1

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InChIKey

InChI 1.03VVZZZUNCWSTIOI-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-6jsg:
Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide

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