SM1
Summary
| Name: | N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BENZYL)-L-ALANINAMIDE |
| Formula: | C21 H28 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 476.549 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(benzylsulfonyl)-D-seryl-N-(4-carbamimidamidobenzyl)-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-N-[(2S)-1-[(4-carbamimidamidophenyl)methylamino]-1-oxo-propan-2-yl]-3-hydroxy-2-(phenylmethylsulfonylamino)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(NC(=[N@H])N)cc1)C)CO)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(NC(N)=N)cc2 |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc1)C(=O)NCc2ccc(NC(N)=N)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1ccc(cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C21H28N6O5S/c1-14(19(29)24-11-15-7-9-17(10-8-15)26-21(22)23)25-20(30)18(12-28)27-33(31,32)13-16-5-3-2-4-6-16/h2-10,14,18,27-28H,11-13H2,1H3,(H,24,29)(H,25,30)(H4,22,23,26)/t14-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | GIFIGLJPDYSYDF-KBXCAEBGSA-N |
