PRD_002360
Summary
| Name: | myristoyl thiourea inhibitor, No. 23 |
| Formula: | C37 H67 N9 O5 S |
| Fomular weight: | 750.05 |
| Component type: | peptide-like |
| Polymer sequences: | P6S, LYS, AIB, ARG, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(5~{S})-6-[[1-[[(2~{S})-5-[[azaniumylidene(azanyl)methyl]amino]-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]-(dodecylcarbamothioyl)azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H65N9O5S/c1-4-5-6-7-8-9-10-11-12-17-24-42-35(52)43-25-18-16-22-30(45-36(50)51-27-28-20-14-13-15-21-28)32(48)46-37(2,3)33(49)44-29(31(38)47)23-19-26-41-34(39)40/h13-15,20-21,29-30H,4-12,16-19,22-27H2,1-3H3,(H2,38,47)(H,44,49)(H,45,50)(H,46,48)(H4,39,40,41)(H2,42,43,52)/p+2/t29-,30-/m0/s1 |
| InChIKey | InChI | 1.06 | IMYIZGGRBTYGNS-KYJUHHDHSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCNC(=S)[NH2+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)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)NC(C)(C)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)NC(C)(C)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(C)(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)NC(=O)OCc1ccccc1 |
