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| Ligand ID | UP0 |
| InChI | InChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-,13-10-/t9-,11+,14+/m1/s1 |
| InChIKey | YFQGJJCDYCWLSI-KRKAZGBPSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCC[C@H]/1[C@H](O)C(=O)C[C@H](O)\C(CC(=C/1C(O)=O)/C(O)=O)=C/C | | OpenEye OEToolkits 2.0.7 | CCCC1C(C(=O)CC(C(=CC)CC(=C1C(=O)O)C(=O)O)O)O | | OpenEye OEToolkits 2.0.7 | CCC[C@H]/1[C@@H](C(=O)C[C@@H](/C(=C\C)/C/C(=C1/C(=O)O)/C(=O)O)O)O | | CACTVS 3.385 | CCC[CH]1[CH](O)C(=O)C[CH](O)C(CC(=C1C(O)=O)C(O)=O)=CC |
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| Formula | C16 H22 O7 |
| Name | (1~{Z},3~{R},4~{S},7~{S},8~{Z})-8-ethylidene-4,7-bis(oxidanyl)-5-oxidanylidene-3-propyl-cyclononene-1,2-dicarboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8ci0 Chain CCC Residue 1000
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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