A1I52
~{N}-[(1~{S},2~{S})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-benzamide
| Created: | 2025-03-12 |
| Last modified: | 2025-03-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 72 |
| Chiral Atom Count | 2 |
| Bond Count | 75 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | ~{N}-[(1~{S},2~{S})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-benzamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[(1~{S},2~{S})-6-azanyl-1-[5-[[4-[2-(3,4-dichlorophenyl)ethoxy]phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxidanyl-hexan-2-yl]-4-fluoranyl-benzamide |
| Formula | C30 H31 Cl2 F N4 O4 |
| Molecular Weight | 601.496 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)c1ccc(F)cc1)[CH](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Cc2nc(no2)C(C(CCCCN)NC(=O)c3ccc(cc3)F)O)OCCc4ccc(c(c4)Cl)Cl |
| Canonical SMILES | CACTVS | 3.385 | NCCCC[C@H](NC(=O)c1ccc(F)cc1)[C@H](O)c2noc(Cc3ccc(OCCc4ccc(Cl)c(Cl)c4)cc3)n2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Cc2nc(no2)[C@H]([C@H](CCCCN)NC(=O)c3ccc(cc3)F)O)OCCc4ccc(c(c4)Cl)Cl |
| InChI | InChI | 1.06 | InChI=1S/C30H31Cl2FN4O4/c31-24-13-6-20(17-25(24)32)14-16-40-23-11-4-19(5-12-23)18-27-36-29(37-41-27)28(38)26(3-1-2-15-34)35-30(39)21-7-9-22(33)10-8-21/h4-13,17,26,28,38H,1-3,14-16,18,34H2,(H,35,39)/t26-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | VDZJQCQLVMCFBD-XCZPVHLTSA-N |
