| PDB CCD ID: | LB1 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C13 H20 N2 O4 |
| InChI: | InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1 |
| InChIKey: | JUQMLSGOTNKJKI-YTWAJWBKSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3 | | OpenEye OEToolkits 2.0.6 | CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3 | | CACTVS 3.385 | CN1CCN(CC1)C(=O)[CH]2[CH]3CC[CH](O3)[CH]2C(O)=O | | ACDLabs 12.01 | C2(C(C(N1CCN(CC1)C)=O)C3CCC2O3)C(O)=O | | CACTVS 3.385 | CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(O)=O |
|
| Name: | (1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid |
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