| PDB CCD ID: | LOU |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C13 H16 N2 O7 |
| InChI: | InChI=1S/C13H16N2O7/c14-5(12(20)21)3-13-2-1-6(22-13)8-9(13)11(19)15(10(8)18)4-7(16)17/h5-6,8-9H,1-4,14H2,(H,16,17)(H,20,21)/t5-,6-,8+,9-,13-/m0/s1 |
| InChIKey: | IYFGLSSJYCLPBF-BNVRWGGXSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | C(CN1C(C2C(C1=O)C3OC2(CC(N)C(=O)O)CC3)=O)(=O)O | | CACTVS 3.385 | N[CH](C[C]12CC[CH](O1)[CH]3[CH]2C(=O)N(CC(O)=O)C3=O)C(O)=O | | CACTVS 3.385 | N[C@@H](C[C@]12CC[C@H](O1)[C@@H]3[C@H]2C(=O)N(CC(O)=O)C3=O)C(O)=O | | OpenEye OEToolkits 1.7.6 | C1CC2(C3C(C1O2)C(=O)N(C3=O)CC(=O)O)CC(C(=O)O)N | | OpenEye OEToolkits 1.7.6 | C1C[C@@]2([C@H]3[C@@H]([C@H]1O2)C(=O)N(C3=O)CC(=O)O)C[C@@H](C(=O)O)N |
|
| Name: | 3-[(3aR,4S,7S,7aS)-2-(carboxymethyl)-1,3-dioxooctahydro-4H-4,7-epoxyisoindol-4-yl]-L-alanine |
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