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- ChemComp-J94: (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzod... -

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Basic information

EntryDatabase: PDB chemical components / ID: J94
NameName: (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

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Chemical information

Composition
Formula: C21H20NO6 / Number of atoms: 48 / Formula weight: 382.387 / Formal charge: 1
Others

4ig3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J94 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IG3
History
Create componentJan 15, 2013
Initial releaseFeb 1, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 12.01O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
CACTVS 3.370C[N+]1(C)CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45
OpenEye OEToolkits 1.7.6C[N+]1(CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C

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SMILES CANONICAL

CACTVS 3.370C[N+]1(C)CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
OpenEye OEToolkits 1.7.6C[N+]1(CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C

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InChI

InChI 1.03InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1

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InChIKey

InChI 1.03WDIQXKYUSINZME-RBUKOAKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
OpenEye OEToolkits 1.7.6(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one

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PDB entries

Showing all 3 items

PDB-4ig3:
HIV-1 reverse transcriptase with bound fragment near Knuckles site

PDB-5obh:
Crystal structure of glycine binding protein in complex with bicuculline

PDB-6x3s:
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with bicuculline methbromide

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