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- ChemComp-QKV: (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol -

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Basic information

EntryDatabase: PDB chemical components / ID: QKV
NameName: (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol

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Chemical information

Composition
Formula: C13H16BrNO3 / Number of atoms: 34 / Formula weight: 314.175 / Formal charge: 0
Others

3qkv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QKV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QKV
History
Create componentFeb 2, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
CACTVS 3.370OCN1CCC2(CC1)OCc3cc(Br)ccc3O2
OpenEye OEToolkits 1.7.0c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO

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SMILES CANONICAL

CACTVS 3.370OCN1CCC2(CC1)OCc3cc(Br)ccc3O2
OpenEye OEToolkits 1.7.0c1cc2c(cc1Br)COC3(O2)CCN(CC3)CO

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InChI

InChI 1.03InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2

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InChIKey

InChI 1.03VLYIBJZWDPQNBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
OpenEye OEToolkits 1.7.0(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanol

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PDB entries

Showing all 1 items

PDB-3qkv:
Crystal structure of fatty acid amide hydrolase with small molecule compound

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