PRD_002526
Summary
| Name: | DFFR-chloromethyl ketone inhibitor |
| Formula: | C25 H34 N6 O3 |
| Fomular weight: | 466.576 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, PHE, ARM |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-~{N}-[(2~{S})-1-[[(3~{S})-6-carbamimidamido-2-oxidanylidene-hexan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H34N6O3/c1-17(32)21(13-8-14-29-25(27)28)30-24(34)22(16-19-11-6-3-7-12-19)31-23(33)20(26)15-18-9-4-2-5-10-18/h2-7,9-12,20-22H,8,13-16,26H2,1H3,(H,30,34)(H,31,33)(H4,27,28,29)/t20-,21+,22+/m1/s1 |
| InChIKey | InChI | 1.06 | IMDKGXZMDWBUQJ-FSSWDIPSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | CC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCC[C@@H](C(=O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2ccccc2)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)N |
