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- ChemComp-SIX: 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: SIX
NameName: 2-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

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Chemical information

Composition
Formula: C26H29FN4O4 / Number of atoms: 64 / Formula weight: 480.531 / Formal charge: 0
Others

5ukl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SIX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UKL
History
Create componentJan 24, 2017
Initial releaseApr 2, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(NCCc1cnnc1)Cc5cc(C2CCNCC2COc3ccc4c(c3)OCO4)ccc5F
CACTVS 3.385Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
OpenEye OEToolkits 2.0.6c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1CC(=O)NCCc2c[nH]nc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
OpenEye OEToolkits 2.0.6c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)CC(=O)NCCc5c[nH]nc5)F

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InChI

InChI 1.03InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1

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InChIKey

InChI 1.03UWGQNVKEQMCXMS-UNMCSNQZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluorophenyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.62-[5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-phenyl]-~{N}-[2-(1~{H}-pyrazol-4-yl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5ukl:
Human GRK2 in complex with Gbetagamma subunits and CCG222886 (14bd)

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