| PDB CCD ID: | J6S |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C12 H9 N O5 |
| InChI: | InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+ |
| InChIKey: | YFKMPGYOVOFESP-ZPUQHVIOSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-] | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[O-] | | CACTVS 3.385 | OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-])=O | | CACTVS 3.385 | OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O | | ACDLabs 12.01 | C(C([C@H]=C\C=C\c1ccc([N+](=O)[O-])cc1)=O)(O)=O |
|
| Name: | (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid;
4-nitro-cinnamylidenepyruvate, bound form |
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