PRD_002528
Summary
| Name: | 142D6 |
| Formula: | C26 H37 F N4 O6 S |
| Fomular weight: | 552.659 |
| Component type: | peptide-like |
| Polymer sequences: | MAA, CHG, PRO, ZHW |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Description: | Lys-covalent pan-IAP inhibitor |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(2R)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-{(1R)-4-[(fluorosulfonyl)oxy]-2,3-dihydro-1H-inden-1-yl}-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]ethanoyl]-2-[[(1~{R})-4-fluorosulfonyloxy-2,3-dihydro-1~{H}-inden-1-yl]carbamoyl]pyrrolidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCc2c1cccc2OS(F)(=O)=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C26H37FN4O6S/c1-16(28-2)24(32)30-23(17-8-4-3-5-9-17)26(34)31-15-7-11-21(31)25(33)29-20-14-13-19-18(20)10-6-12-22(19)37-38(27,35)36/h6,10,12,16-17,20-21,23,28H,3-5,7-9,11,13-15H2,1-2H3,(H,29,33)(H,30,32)/t16-,20+,21-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | YVERFLKIJOIKPE-HXGJMTJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3CCc4c(O[S](F)(=O)=O)cccc34 |
| SMILES | CACTVS | 3.385 | CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2C(=O)N[CH]3CCc4c(O[S](F)(=O)=O)cccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3CCc4c3cccc4OS(=O)(=O)F)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC3CCc4c3cccc4OS(=O)(=O)F)NC |
