Structure of PDB 4ls7 Chain A Binding Site BS01 |
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| Ligand ID | 1X9 |
| InChI | InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 |
| InChIKey | GVEZIHKRYBHEFX-NQQPLRFYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC=CCC=CCCC(=O)[CH]1O[CH]1C(N)=O | | ACDLabs 12.01 | O=C(CC/C=C/C/C=C/C)C1OC1C(=O)N | | OpenEye OEToolkits 1.7.6 | CC=CCC=CCCC(=O)C1C(O1)C(=O)N | | CACTVS 3.385 | C\C=C\C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O | | OpenEye OEToolkits 1.7.6 | C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N |
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| Formula | C12 H17 N O3 |
| Name | Cerulenin;
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide |
| ChEMBL | CHEMBL45627 |
| DrugBank | DB01034 |
| ZINC | ZINC000004102315
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| PDB chain | 4ls7 Chain A Residue 504
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