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- ChemComp-IZN: (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3... -

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Basic information

EntryDatabase: PDB chemical components / ID: IZN
NameName: (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
Synonyms: (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one

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Chemical information

Composition
Formula: C16H21NO3 / Number of atoms: 41 / Formula weight: 275.343 / Formal charge: 0
Others

4alx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ALX
History
Create componentMar 6, 2012
Modify value orderAug 10, 2012
Modify nameAug 23, 2012
Modify synonymsAug 23, 2012
Initial releaseAug 24, 2012
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / GtoPharmacology / KEGG_Ligand / Nikkaji / 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

ACDLabs 12.01O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3
CACTVS 3.385CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1
OpenEye OEToolkits 1.9.2COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
OpenEye OEToolkits 1.9.2CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4

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InChI

InChI 1.03InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1

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InChIKey

InChI 1.03ALSKYCOJJPXPFS-BBRMVZONSA-N

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PDB entries

Showing all 1 items

PDB-4alx:
Crystal Structure of Ls-AChBP complexed with the potent nAChR antagonist DHbE

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