8Y0
Summary
| Name: | (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine |
| Formula: | C41 H51 F3 N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 764.876 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+ |
| InChIKey | InChI | 1.03 | XTXBLKQONYTAIB-ABCDOUFNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN=CC(=O)/C=C/CCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCC/C=C/C(=O)/C=N/CC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc-2c(c1)CN(c3ccccc3-c4c2n(nn4)CCCCCCCCCCCCC=CC(=O)C=NCC(=O)O)C(=O)CCCCCNC(=O)C(F)(F)F |
