MOD
Summary
| Name: | L-METHIONYL ADENYLATE |
| Formula: | C15 H27 N6 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 466.45 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(S)-{[(2S)-2-amino-4-(methylsulfanyl)butyl]oxy}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanyl-butyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OCC(N)CCSC)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CSCC[C@H](N)CO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@@H]23 |
| SMILES | CACTVS | 3.341 | CSCC[CH](N)CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H27N6O7PS/c1-30-3-2-8(16)4-26-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(17)18-6-19-14(10)21/h6-9,11-12,14-15,22-23H,2-5,16-17H2,1H3,(H,18,19)(H,24,25)/t8-,9+,11+,12+,14?,15+/m0/s1 |
| InChIKey | InChI | 1.03 | GJUQRKWTINGHCW-LLTXIYJVSA-N |
