| PDB CCD ID: | WH3 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C17 H17 N O4 |
| InChI: | InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)/t12-,13-,14+,17-/m0/s1 |
| InChIKey: | MPBLVPMGVIUHFH-ZJOBFFGXSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1 | | CACTVS 3.385 | OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)C=C2 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CCN2CC34C=CC(O3)C(C4C2=O)C(=O)O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)CCN2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O | | CACTVS 3.385 | OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C(=O)[CH]13)C=C2 |
|
| Name: | (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid |
| ZINC: | ZINC000000488125 |
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