DDE
Summary
| Name: | {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM |
| Synonyms: | DIPHTHAMIDE 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROPYL)HISTIDINE |
| Formula: | C13 H24 N5 O3 |
| Formal charge: | 1 |
| Formula weight: | 298.361 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium |
| OpenEye OEToolkits | 1.5.0 | [(2R)-1-amino-4-[4-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-1H-imidazol-2-yl]-1-oxo-butan-2-yl]-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)Cc1nc(nc1)CCC(C(=O)N)[N+](C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O)=O)n1)C(N)=O |
| SMILES | CACTVS | 3.341 | C[N+](C)(C)[CH](CCc1[nH]cc(C[CH](N)C(O)=O)n1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N+](C)(C)[C@H](CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[N+](C)(C)C(CCc1[nH]cc(n1)CC(C(=O)O)N)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | FOOBQHKMWYGHCE-VHSXEESVSA-O |
