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- ChemComp-BF5: (3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-METHYL-2,3-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: BF5
NameName: (3S)-10-(4-aminopiperazin-1-yl)-9-fluoro-7-hydroxy-3-methyl-2,3-dihydro-8H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate

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Chemical information

Composition
Formula: C17H19FN4O4 / Number of atoms: 46 / Formula weight: 362.356 / Formal charge: 0
Others

2xh1

Type: non-polymer / PDB classification: HETAIN / Three letter code: BF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XH1
History
Create componentJun 8, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01[O-]C(=O)C=1C(O)=C4C=2N(C=1)C(COC=2C(N3CCN(N)CC3)=C(F)C4)C
CACTVS 3.370C[CH]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O
OpenEye OEToolkits 1.7.0CC1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.370C[C@H]1COC2=C3N1C=C(C([O-])=O)C(=C3CC(=C2N4CCN(N)CC4)F)O
OpenEye OEToolkits 1.7.0C[C@H]1COC2=C3N1C=C(C(=C3CC(=C2N4CCN(CC4)N)F)O)C(=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H21FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h7,9,23H,2-6,8,19H2,1H3,(H,24,25)/p-1/t9-/m0/s1

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InChIKey

InChI 1.03XSSSNYCVNIDBIB-VIFPVBQESA-M

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-10-(4-aminopiperazin-1-yl)-9-fluoro-7-hydroxy-3-methyl-2,3-dihydro-8H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate

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PDB entries

Showing all 1 items

PDB-2xh1:
Crystal structure of human KAT II-inhibitor complex

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