H4R
Summary
| Name: | 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid |
| Formula: | C26 H28 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 460.525 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H28N4O4/c1-17(31)26-27-10-12-30(26)14-20-13-24(34-28-20)19-7-4-18(5-8-19)6-9-21-22-15-29(16-23(21)22)11-2-3-25(32)33/h4-5,7-8,10,12-13,17,21-23,31H,2-3,11,14-16H2,1H3,(H,32,33)/t17-,21-,22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | PULUMLQUYYSBOR-KEIZBESESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C[C@@H]45 |
| SMILES | CACTVS | 3.385 | C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[CH]5CN(CCCC(O)=O)C[CH]45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4CN(C5)CCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4C5C4CN(C5)CCCC(=O)O)O |
