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- ChemComp-D9W: ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: D9W
NameName: ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C17H17BrN4O2 / Number of atoms: 41 / Formula weight: 389.246 / Formal charge: 0
Others

6fgy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FGY
History
Create componentJan 11, 2018
Initial releaseJun 6, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.6CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br

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SMILES CANONICAL

CACTVS 3.385C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.6C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br

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InChI

InChI 1.03InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1

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InChIKey

InChI 1.03HALWMQVNBCAXRZ-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6fgy:
Crystal Structure of Human BACE-1 in Complex with amino-1,4-oxazine compound 4

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