| PDB CCD ID: | KFJ |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C10 H12 N2 O5 |
| InChI: | InChI=1S/C10H12N2O5/c11-9(10(14)15)8(13)5-6-1-3-7(4-2-6)12(16)17/h1-4,8-9,13H,5,11H2,(H,14,15)/t8-,9+/m1/s1 |
| InChIKey: | HUGPLGZGZBFEOQ-BDAKNGLRSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | c1cc(ccc1C[C@H]([C@@H](C(=O)O)N)O)[N+](=O)[O-] | | CACTVS 3.385 | N[C@@H]([C@H](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O | | ACDLabs 12.01 | C(N)(C(O)=O)C(Cc1ccc(cc1)[N+]([O-])=O)O | | OpenEye OEToolkits 2.0.6 | c1cc(ccc1CC(C(C(=O)O)N)O)[N+](=O)[O-] | | CACTVS 3.385 | N[CH]([CH](O)Cc1ccc(cc1)[N+]([O-])=O)C(O)=O |
|
| Name: | 4-(4-nitrophenyl)-L-threonine |
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