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- ChemComp-JJP: (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5... -

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Basic information

EntryDatabase: PDB chemical components / ID: JJP
NameName: (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol

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Chemical information

Composition
Formula: C15H18N2O / Number of atoms: 36 / Formula weight: 242.316 / Formal charge: 0
Others

5qfe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JJP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QFE
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01c1c2c4c(n(C)c2ccc1)C3C(CNC(C3)C4)O
CACTVS 3.385Cn1c2ccccc2c3C[CH]4C[CH]([CH](O)CN4)c13
OpenEye OEToolkits 2.0.6Cn1c2ccccc2c3c1C4CC(C3)NCC4O

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SMILES CANONICAL

CACTVS 3.385Cn1c2ccccc2c3C[C@@H]4C[C@@H]([C@H](O)CN4)c13
OpenEye OEToolkits 2.0.6Cn1c2ccccc2c3c1[C@H]4C[C@@H](C3)NC[C@H]4O

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InChI

InChI 1.03InChI=1S/C15H18N2O/c1-17-13-5-3-2-4-10(13)11-6-9-7-12(15(11)17)14(18)8-16-9/h2-5,9,12,14,16,18H,6-8H2,1H3/t9-,12+,14-/m1/s1

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InChIKey

InChI 1.03QCWXHFWRNWEAIH-LJWDBELGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol

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PDB entries

Showing all 2 items

PDB-5qfe:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a

PDB-5qfk:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a

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