4HX
Summary
| Name: | (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITHYL}AMINO)-L-PROLINAMIDE |
| Synonyms: | 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLINE AMIDE |
| Formula: | C11 H22 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 346.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4R)-4-{hydroxy[N~5~-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide |
| OpenEye OEToolkits | 1.5.0 | (2S,4R)-4-[[(2S)-2-amino-5-[(N-nitrocarbamimidoyl)amino]pentanoyl]-hydroxy-amino]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C1NCC(N(O)C(=O)C(N)CCCNC(=[N@H])N[N+]([O-])=O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[C@H]1CN[C@@H](C1)C(N)=O |
| SMILES | CACTVS | 3.341 | N[CH](CCCNC(=N)N[N+]([O-])=O)C(=O)N(O)[CH]1CN[CH](C1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/NCCC[C@@H](C(=O)N([C@@H]1C[C@H](NC1)C(=O)N)O)N)\N[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(NCCCC(C(=O)N(C1CC(NC1)C(=O)N)O)N)N[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C11H22N8O5/c12-7(2-1-3-15-11(14)17-19(23)24)10(21)18(22)6-4-8(9(13)20)16-5-6/h6-8,16,22H,1-5,12H2,(H2,13,20)(H3,14,15,17)/t6-,7+,8+/m1/s1 |
| InChIKey | InChI | 1.03 | CTHMJCQUZVLLJU-CSMHCCOUSA-N |
