PRD_002361
Summary
| Name: | myristoyl thiourea inhibitor, No.13 |
| Formula: | C39 H73 N12 O5 S |
| Fomular weight: | 822.139 |
| Component type: | peptide-like |
| Polymer sequences: | P6S, LYS, ARG, ARG, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(5~{S})-6-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]-(dodecylcarbamothioyl)azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H70N12O5S/c1-2-3-4-5-6-7-8-9-10-15-24-47-38(57)48-25-16-14-21-32(51-39(55)56-28-29-19-12-11-13-20-29)35(54)50-31(23-18-27-46-37(43)44)34(53)49-30(33(40)52)22-17-26-45-36(41)42/h11-13,19-20,30-32H,2-10,14-18,21-28H2,1H3,(H2,40,52)(H,49,53)(H,50,54)(H,51,55)(H4,41,42,45)(H4,43,44,46)(H2,47,48,57)/p+3/t30-,31-,32-/m0/s1 |
| InChIKey | InChI | 1.06 | FIERDRBRJCFANJ-CPCREDONSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCNC(=S)[NH2+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCNC(=S)[NH2+]CCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCNC(=S)[NH2+]CCCC[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCNC(=S)[NH2+]CCCCC(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)NC(=O)OCc1ccccc1 |
