| PDB CCD ID: | 1XH |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C21 H28 O2 |
| InChI: | InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m1/s1 |
| InChIKey: | NXIFNLNXFPAWTO-QAJUQPOASA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC3=CC(=O)C=CC3=O | | CACTVS 3.385 | C[CH]1CC[C]2(C)[CH](CCCC2=C)[C]1(C)CC3=CC(=O)C=CC3=O | | OpenEye OEToolkits 1.7.6 | CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C | | OpenEye OEToolkits 1.7.6 | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C | | ACDLabs 12.01 | O=C1C=C(C(=O)C=C1)CC3(C(CCC2(C(=C)/CCCC23)C)C)C |
|
| Name: | 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione;
Arenarone |
| ZINC: | ZINC000001612348 |
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