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- ChemComp-BUH: ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BUH
NameName: ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide

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Chemical information

Composition
Formula: C19H15ClF7N5O2 / Number of atoms: 49 / Formula weight: 513.797 / Formal charge: 0
Others

6eqm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EQM
History
Create componentOct 13, 2017
Initial releaseSep 19, 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

CACTVS 3.385C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
OpenEye OEToolkits 2.0.6CC1(COC(C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CO[C@](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
OpenEye OEToolkits 2.0.6C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)c2c(ccc(n2)NC(=O)c3c(cc(cn3)C(F)(F)F)Cl)F

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InChI

InChI 1.03InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1

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InChIKey

InChI 1.03PSBBWFNMHDUTRH-DLBZAZTESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6eqm:
Crystal Structure of Human BACE-1 in Complex with CNP520

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