7IN
Summary
| Name: | N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL]BENZYL}SERINAMIDE |
| Formula: | C21 H27 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 477.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(benzylsulfonyl)-D-seryl-N-(4-carbamimidoylbenzyl)-L-serinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-3-hydroxy-2-[[(2R)-3-hydroxy-2-(phenylmethylsulfonylamino)propanoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CO)CO)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc2ccccc2)cc1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1ccc(CNC(=O)[CH](CO)NC(=O)[CH](CO)N[S](=O)(=O)Cc2ccccc2)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCc2ccc(cc2)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NC(CO)C(=O)NCc2ccc(cc2)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | ZNOKJHWJKULOGM-ZWKOTPCHSA-N |
