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- ChemComp-AXJ: [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-en... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXJ
NameName: [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol

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Chemical information

Composition
Formula: C15H25NO / Number of atoms: 42 / Formula weight: 235.365 / Formal charge: 0
Others

5q1u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q1U
History
Create componentJul 28, 2017
Initial releaseAug 8, 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

CACTVS 3.385CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C2
OpenEye OEToolkits 2.0.6CC1(C2CC=C(C1C2)CN3CCCC3CO)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1C2
OpenEye OEToolkits 2.0.6CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H]3CO)C

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InChI

InChI 1.03InChI=1S/C15H25NO/c1-15(2)12-6-5-11(14(15)8-12)9-16-7-3-4-13(16)10-17/h5,12-14,17H,3-4,6-10H2,1-2H3/t12-,13+,14-/m0/s1

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InChIKey

InChI 1.03MTWNYZLGPQWNAM-MJBXVCDLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol

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PDB entries

Showing all 1 items

PDB-5q1u:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000351a

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