PRD_000937
Summary
| Name: | peptide inhibitor |
| Formula: | C33 H50 N4 O9 |
| Fomular weight: | 646.771 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, XW1, VAL, PRO, LEU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000215 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-valyl-L-prolyl-L-leucine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-7-ethoxy-7-oxidanylidene-2-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CC(C)C)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCCCC(=O)OCC)C(C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C33H50N4O9/c1-6-45-27(38)17-11-10-15-24(35-33(44)46-20-23-13-8-7-9-14-23)29(39)36-28(22(4)5)31(41)37-18-12-16-26(37)30(40)34-25(32(42)43)19-21(2)3/h7-9,13-14,21-22,24-26,28H,6,10-12,15-20H2,1-5H3,(H,34,40)(H,35,44)(H,36,39)(H,42,43)/t24?,25-,26?,28?/m1/s1 |
| InChIKey | InChI | 1.03 | PUARDKSZPBJGRL-DIFRRVJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | CCOC(=O)CCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N2CCC[CH]2C(=O)N[CH](CC(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CCCCC(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc2ccccc2 |
