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| Ligand ID | OAU |
| InChI | InChI=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 |
| InChIKey | KGWATBYKCMCFLC-CGRMTHRGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C | | CACTVS 3.385 | CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c2c[nH]c3ccccc23 | | OpenEye OEToolkits 3.1.0.0 | CC(=C)C1CCC(C(C1c2c[nH]c3c2cccc3)[N+]#[C-])(C)C=C | | CACTVS 3.385 | CC(=C)[CH]1CC[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c3ccccc23 |
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| Formula | C21 H24 N2 |
| Name | 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;
12-epi-hapalindole C isoniltrile;
3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8aut Chain C Residue 304
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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