EBU
Summary
| Name: | pepide inhibtor |
| Formula: | C46 H56 N10 O6 |
| Formal charge: | 0 |
| Formula weight: | 845 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/C46H56N10O6/c47-34(24-29-12-2-1-3-13-29)40(57)53-37-26-31-28-55(39-18-7-5-15-33(31)39)22-9-8-19-46(20-11-23-56(46)42(59)36(52-41(37)58)17-10-21-50-45(48)49)44(62)54-38(43(60)61)25-30-27-51-35-16-6-4-14-32(30)35/h1-7,12-16,18,27-28,34,36-38,51H,8-11,17,19-26,47H2,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H4,48,49,50)/t34-,36-,37-,38-,46-/m0/s1 |
| InChIKey | InChI | 1.03 | HTMSDDNRAPLISB-FTROUKIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC[C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn(CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2=O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\NCCC[C@H]1C(=O)N2CCC[C@@]2(CCCCn3cc(c4c3cccc4)C[C@@H](C(=O)N1)NC(=O)[C@H](Cc5ccccc5)N)C(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(C(=O)NC2Cc3cn(c4c3cccc4)CCCCC5(CCCN5C(=O)C(NC2=O)CCCNC(=N)N)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)O)N |
