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- ChemComp-HJM: (5beta)-12-methoxyibogamine -

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Basic information

EntryDatabase: PDB chemical components / ID: HJM
NameName: (5beta)-12-methoxyibogamine

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Chemical information

Composition
Formula: C20H26N2O / Number of atoms: 49 / Formula weight: 310.433 / Formal charge: 0
Others

6dzv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DZV
History
Create componentJul 6, 2018
Other modificationDec 14, 2018
Other modificationFeb 19, 2019
Initial releaseApr 24, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / Metabolights / NMRShiftDB / 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 12.01N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC
CACTVS 3.385CC[CH]1C[CH]2C[CH]3[CH]1[N](CCc4c3[nH]c5ccc(OC)cc45)C2
OpenEye OEToolkits 2.0.7CCC1CC2CC3C1N(C2)CCc4c3[nH]c5c4cc(cc5)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4c3[nH]c5ccc(OC)cc45)C2
OpenEye OEToolkits 2.0.7CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@](C2)CCc4c3[nH]c5c4cc(cc5)OC

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InChI

InChI 1.03InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

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InChIKey

InChI 1.03HSIBGVUMFOSJPD-CFDPKNGZSA-N

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PDB entries

Showing all 3 items

PDB-6dzv:
Wild type human serotonin transporter in complex with 15B8 Fab bound to ibogaine in occluded conformation

PDB-6dzy:
Cryo-EM structure of the ts2-active human serotonin transporter in complex with 15B8 Fab and 8B6 ScFv bound to ibogaine

PDB-6dzz:
Cryo-EM Structure of the wild-type human serotonin transporter in complex with ibogaine and 15B8 Fab in the inward conformation

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