IKA
(3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
| Created: | 2023-08-01 |
| Last modified: | 2024-08-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 52 |
| Chiral Atom Count | 2 |
| Bond Count | 55 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| Systematic Name (OpenEye OEToolkits) | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| Formula | C21 H20 F3 N5 O2 S |
| Molecular Weight | 463.476 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O |
| Canonical SMILES | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)C(F)(F)F)O |
| InChI | InChI | 1.06 | InChI=1S/C21H20F3N5O2S/c1-3-8-29(2)10-17-26-16(11-32-17)20(30)9-15(25-12-20)19-27-18(28-31-19)13-4-6-14(7-5-13)21(22,23)24/h1,4-7,11,15,25,30H,8-10,12H2,2H3/t15-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | JYTZSLQNLLUMMJ-FOIQADDNSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 171905171 |
