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- ChemComp-G3X: (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12... -

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Basic information

EntryDatabase: PDB chemical components / ID: G3X
NameName: (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol
Synonyms: (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3-(1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzazepin-6-ol

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Chemical information

Composition
Formula: C24H34N2O3 / Number of atoms: 63 / Formula weight: 398.538 / Formal charge: 0
Others

3i6m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I6M
History
Create componentJul 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 11.02OC2C=CC41c3c(ccc(OC)c3OC1C2)CN(CC4)CCCN5CCCCC5
CACTVS 3.352COc1ccc2CN(CCCN3CCCCC3)CC[C]45C=C[CH](O)C[CH]4Oc1c25
OpenEye OEToolkits 1.7.0COc1ccc2c3c1OC4C3(CCN(C2)CCCN5CCCCC5)C=CC(C4)O

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SMILES CANONICAL

CACTVS 3.352COc1ccc2CN(CCCN3CCCCC3)CC[C@@]45C=C[C@H](O)C[C@@H]4Oc1c25
OpenEye OEToolkits 1.7.0COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@](C2)CCCN5CCCCC5)C=C[C@@H](C4)O

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InChI

InChI 1.03InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1

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InChIKey

InChI 1.03JIMPGPISVDHAIE-PTLVVNQVSA-N

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PDB entries

Showing all 1 items

PDB-3i6m:
3D Structure of Torpedo californica acetylcholinesterase complexed with N-piperidinopropyl-galanthamine

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