PSM
Summary
| Name: | N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE |
| Synonyms: | N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID |
| Formula: | C20 H33 N5 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 487.637 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(propylsulfonyl)-D-threonyl-N-(4-carbamimidoylbenzyl)-L-methioninamide |
| OpenEye OEToolkits | 1.7.0 | (2R,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxo-butan-2-yl]-3-hydroxy-2-(propylsulfonylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCSC)C(O)C)CCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N |
| SMILES | CACTVS | 3.370 | CCC[S](=O)(=O)N[CH]([CH](C)O)C(=O)N[CH](CCSC)C(=O)NCc1ccc(cc1)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCS(=O)(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NCc1ccc(cc1)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1 |
| InChIKey | InChI | 1.03 | AIIJKVORRBMJHS-RRQGHBQHSA-N |
