PDB CCD ID: | 01W |
Number of entries in BioLiP: | 0 |
Chemical formula: | C10 H12 N4 O6 |
InChI: | InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1 |
InChIKey: | ZSHUSDSLXWTXDN-ZETCQYMHSA-N |
SMILES: | Software | SMILES |
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CACTVS 3.385 | N[CH](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCC(C(=O)O)N | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCC[C@@H](C(=O)O)N | CACTVS 3.385 | N[C@@H](CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O | ACDLabs 10.04 | [O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O |
|
Name: | (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate |
ZINC: | ZINC000058623792 |