PRD_002071
Summary
| Name: | 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one |
| Formula: | C27 H30 F N5 O2 |
| Formal charge: | 0 |
| Fomular weight: | 475.558 |
| Component type: | peptide-like |
| Polymer sequences: | CLT, RT0, VES |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | single molecule |
| Compound Details: | Derivative compound of SUAM-1221 |
| Description: | P2-substituted N-acyl-prolylpyrrolidine inhibitor |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one |
| OpenEye OEToolkits | 1.9.2 | 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc5ccc(c1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3CCCC3)C4)cc5 |
| InChI | InChI | 1.03 | InChI=1S/C27H30FN5O2/c28-22-13-11-21(12-14-22)24-19-33(30-29-24)23-17-25(27(35)31-15-4-5-16-31)32(18-23)26(34)10-6-9-20-7-2-1-3-8-20/h1-3,7-8,11-14,19,23,25H,4-6,9-10,15-18H2/t23-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | LGXNBGWSOROIQH-ZCYQVOJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1)c2cn(nn2)[CH]3C[CH](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCC(=O)N2C[C@H](C[C@H]2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3)n4cc(nn4)c5ccc(cc5)F |
