BAN
Summary
| Name: | HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE |
| Formula: | C21 H23 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 457.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S)-2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-L-alanyl-N-(4-nitrophenyl)glycinamide |
| OpenEye OEToolkits | 1.5.0 | N-hydroxy-N'-[(2S)-1-[[2-[(4-nitrophenyl)amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)propanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)[N+]([O-])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO |
| InChI | InChI | 1.03 | InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | TZWQPWGUQCSKDW-GUYCJALGSA-N |
