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| Ligand ID | HVV |
| InChI | InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1 |
| InChIKey | VIMHNMLESUAQPL-JFDNTZKISA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O | | CACTVS 3.385 | CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O | | ACDLabs 12.01 | C\C=C\CC=[C@H]CCC1(NC(=O)CC1O)O | | CACTVS 3.385 | C\C=C\C\C=C\CC[C@]1(O)NC(=O)C[C@@H]1O | | OpenEye OEToolkits 2.0.6 | CC=CCC=CCCC1(C(CC(=O)N1)O)O |
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| Formula | C12 H19 N O3 |
| Name | (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one;
cerulenin, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6e6t Chain A Residue 302
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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