PRD_001095
Summary
| Name: | N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine |
| Formula: | C33 H49 N5 O10 |
| Fomular weight: | 675.77 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, XW1, GLN, PRO, LEU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000215 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(2S)-2-{[(benzyloxy)carbonyl]amino}-7-ethoxy-7-oxoheptanoyl]-L-glutaminyl-L-prolyl-L-leucine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-7-ethoxy-7-oxidanylidene-2-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-oxidanylidene-pentanoyl]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)CCC(=O)N)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C33H49N5O10/c1-4-47-28(40)15-9-8-13-23(37-33(46)48-20-22-11-6-5-7-12-22)29(41)35-24(16-17-27(34)39)31(43)38-18-10-14-26(38)30(42)36-25(32(44)45)19-21(2)3/h5-7,11-12,21,23-26H,4,8-10,13-20H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,46)(H,44,45)/t23?,24?,25-,26?/m1/s1 |
| InChIKey | InChI | 1.03 | WKMVYKOIJYQCIN-JNLVHHEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)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](CCC(N)=O)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](CCC(=O)N)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(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)O)NC(=O)OCc2ccccc2 |
