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- ChemComp-OAU: 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: OAU
NameName: 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole
Synonyms: 12-epi-hapalindole C isoniltrile; 3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole

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Chemical information

Composition
Formula: C21H24N2 / Number of atoms: 47 / Formula weight: 304.429 / Formal charge: 0
Others

8aut

Type: non-polymer / PDB classification: HETAIN / Three letter code: OAU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AUT
History
Create componentSep 1, 2022
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / Brenda / NMRShiftDB / Nikkaji / 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 3.385CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23
OpenEye OEToolkits 3.1.0.0CC(=C)C1CCC(C(C1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C

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SMILES CANONICAL

CACTVS 3.385CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23
OpenEye OEToolkits 3.1.0.0CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C

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InChI

InChI 1.06InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1

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InChIKey

InChI 1.06KGWATBYKCMCFLC-CGRMTHRGSA-N

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PDB entries

Showing all 1 items

PDB-8aut:
WelO5* L221A bound to Zn(II), Cl, 2-oxoglutarate, and 12-epi-hapalindole C

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