| PDB CCD ID: | JOH |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C12 H7 N3 O6 |
| InChI: | InChI=1S/C12H7N3O6/c16-8-4-7(10(17)13-8)14-11(18)5-2-1-3-6(15(20)21)9(5)12(14)19/h1-3,7H,4H2,(H,13,16,17)/t7-/m0/s1 |
| InChIKey: | NSOHSQDNWATGPD-ZETCQYMHSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)C3CC(=O)NC3=O | | CACTVS 3.385 | [O-][N+](=O)c1cccc2C(=O)N([CH]3CC(=O)NC3=O)C(=O)c12 | | OpenEye OEToolkits 2.0.7 | c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)[C@H]3CC(=O)NC3=O | | CACTVS 3.385 | [O-][N+](=O)c1cccc2C(=O)N([C@H]3CC(=O)NC3=O)C(=O)c12 |
|
| Name: | 2-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-4-nitro-isoindole-1,3-dione |
umich.edu