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- ChemComp-G6X: 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1... -

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Basic information

EntryDatabase: PDB chemical components / ID: G6X
NameName: 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1
Synonyms: 2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-methoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl]-1,2-

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Chemical information

Composition
Formula: C29H34N2O6S / Number of atoms: 72 / Formula weight: 538.655 / Formal charge: 0
Others

3i6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G6X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I6Z
History
Create componentJul 10, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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 11.02O=C2c1ccccc1S(=O)(=O)N2CCCCCCN5Cc6c3c(OC4CC(O)C=CC34CC5)c(OC)cc6
CACTVS 3.352COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C]56C=C[CH](O)C[CH]5Oc1c26
OpenEye OEToolkits 1.7.0COc1ccc2c3c1OC4C3(CCN(C2)CCCCCCN5C(=O)c6ccccc6S5(=O)=O)C=CC(C4)O

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SMILES CANONICAL

CACTVS 3.352COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26
OpenEye OEToolkits 1.7.0COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@@](C2)CCCCCCN5C(=O)c6ccccc6S5(=O)=O)C=C[C@@H](C4)O

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InChI

InChI 1.03InChI=1S/C29H34N2O6S/c1-36-23-11-10-20-19-30(17-14-29-13-12-21(32)18-25(29)37-27(23)26(20)29)15-6-2-3-7-16-31-28(33)22-8-4-5-9-24(22)38(31,34)35/h4-5,8-13,21,25,32H,2-3,6-7,14-19H2,1H3/t21-,25-,29-/m0/s1

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InChIKey

InChI 1.03VAEMEXGGRSPJEF-LOMAHXHCSA-N

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PDB entries

Showing all 1 items

PDB-3i6z:
3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine

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