SI1
Summary
| Name: | N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE |
| Formula: | C18 H29 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 427.518 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(butylsulfonyl)-D-seryl-N-(4-carbamimidoylbenzyl)-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2R)-2-(butylsulfonylamino)-3-hydroxy-propanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]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)C)CO)CCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)C(N)=N |
| SMILES | CACTVS | 3.341 | CCCC[S](=O)(=O)N[CH](CO)C(=O)N[CH](C)C(=O)NCc1ccc(cc1)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)CCCC)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1ccc(cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)N |
| InChI | InChI | 1.03 | InChI=1S/C18H29N5O5S/c1-3-4-9-29(27,28)23-15(11-24)18(26)22-12(2)17(25)21-10-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,23-24H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,25)(H,22,26)/t12-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | GDNHYCQJIXDFDC-SWLSCSKDSA-N |
