PRD_002211
Summary
| Name: | (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide |
| Formula: | C27 H30 N4 O4 |
| Formal charge: | 0 |
| Fomular weight: | 474.552 |
| Component type: | NON-POLYMER |
| Polymer sequences: | TCA, PHE, 4UG |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H30N4O4/c28-18-24(32)22(17-21-12-7-15-29-26(21)34)31-27(35)23(16-20-10-5-2-6-11-20)30-25(33)14-13-19-8-3-1-4-9-19/h1-6,8-11,13-14,21-24,32H,7,12,15-17H2,(H,29,34)(H,30,33)(H,31,35)/b14-13+/t21-,22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | UJFNOZFDUMAJFU-XSAZPJIKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)\C=C\c3ccccc3 |
| SMILES | CACTVS | 3.385 | O[CH](C#N)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)O)NC(=O)/C=C/c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)CC(C(=O)NC(CC2CCCNC2=O)C(C#N)O)NC(=O)C=Cc3ccccc3 |
