O08
~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide
| Created: | 2020-01-13 |
| Last modified: | 2021-01-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 63 |
| Chiral Atom Count | 3 |
| Bond Count | 66 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | ~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide |
| Formula | C26 H26 Cl F N4 O5 |
| Molecular Weight | 528.96 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | COc1ccc([CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc(cc1Cl)OC)NC(=O)C2CC(CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O |
| Canonical SMILES | CACTVS | 3.385 | COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc(cc1Cl)OC)NC(=O)[C@@H]2C[C@H](CN2C(=O)CNC(=O)c3ccc4cc(ccc4n3)F)O |
| InChI | InChI | 1.03 | InChI=1S/C26H26ClFN4O5/c1-14(19-6-5-18(37-2)11-20(19)27)30-26(36)23-10-17(33)13-32(23)24(34)12-29-25(35)22-7-3-15-9-16(28)4-8-21(15)31-22/h3-9,11,14,17,23,33H,10,12-13H2,1-2H3,(H,29,35)(H,30,36)/t14-,17+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | PMUWBFKMLGLUTF-KNUWZQJKSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 155387716 |
