PRD_001046
Summary
| Name: | N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide |
| Formula: | C24 H33 N5 O5 S |
| Formal charge: | 0 |
| Fomular weight: | 503.614 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | PMS, 3PM, GLY, 00S |
| Non-polymer components: | |
| BIRD class: | Trypsin inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000274 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-3-[(2-methylpropan-2-yl)oxy]-2-[(phenylmethyl)sulfonylamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)COC(C)(C)C)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C24H33N5O5S/c1-24(2,3)34-15-20(29-35(32,33)16-18-7-5-4-6-8-18)23(31)28-14-21(30)27-13-17-9-11-19(12-10-17)22(25)26/h4-12,20,29H,13-16H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | NAEBSNBHOZLKPM-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)OC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.370 | CC(C)(C)OC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)\N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OCC(C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2ccccc2 |
