PRD_002370
Summary
| Name: | Taltirelin |
| Formula: | C17 H24 N7 O5 |
| Fomular weight: | 406.416 |
| Component type: | peptide-like |
| Polymer sequences: | RGI, ASP, HIS, PRO, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-~{N}-[(2~{R})-1-[(2~{R})-2-aminocarbonylpyrrolidin-1-yl]-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]-1-methyl-2,6-bis(oxidanylidene)-1,3-diazinane-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/p+1/t10-,11+,12+/m0/s1 |
| InChIKey | InChI | 1.06 | LQZAIAZUDWIVPM-QJPTWQEYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@@H]3C(N)=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)C[CH](NC1=O)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N3CCC[CH]3C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@@H]3C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=O)CC(NC1=O)C(=O)NC(Cc2c[nH]c[nH+]2)C(=O)N3CCCC3C(=O)N |
