A1JJO
Summary
| Name: | (2R,4S,5R,6R)-5-acetamido-6-[(1S,2S)-1,2-bis(oxidanyl)-3-[(4-phenylphenyl)carbonylamino]propyl]-2-[[1-[(2R)-3-(2-methyl-5-nitro-imidazol-1-yl)-2-oxidanyl-propyl]-1,2,3-triazol-4-yl]methyl]-4-oxidanyl-oxane-2-carboxylic acid |
| Formula: | C34 H40 N8 O11 |
| Formal charge: | 0 |
| Formula weight: | 736.728 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{S},2~{S})-1,2-bis(oxidanyl)-3-[(4-phenylphenyl)carbonylamino]propyl]-2-[[1-[(2~{R})-3-(2-methyl-5-nitro-imidazol-1-yl)-2-oxidanyl-propyl]-1,2,3-triazol-4-yl]methyl]-4-oxidanyl-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H40N8O11/c1-19-35-15-28(42(51)52)41(19)18-25(44)17-40-16-24(38-39-40)12-34(33(49)50)13-26(45)29(37-20(2)43)31(53-34)30(47)27(46)14-36-32(48)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,15-16,25-27,29-31,44-47H,12-14,17-18H2,1-2H3,(H,36,48)(H,37,43)(H,49,50)/t25-,26-,27-,29+,30-,31+,34+/m0/s1 |
| InChIKey | InChI | 1.06 | FRIYQLBYRJJVKV-OVWAZNNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](Cc2cn(C[C@H](O)Cn3c(C)ncc3[N](=O)=O)nn2)(O[C@H]1[C@@H](O)[C@@H](O)CNC(=O)c4ccc(cc4)c5ccccc5)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](Cc2cn(C[CH](O)Cn3c(C)ncc3[N](=O)=O)nn2)(O[CH]1[CH](O)[CH](O)CNC(=O)c4ccc(cc4)c5ccccc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ncc(n1C[C@H](Cn2cc(nn2)C[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@H]([C@H](CNC(=O)c4ccc(cc4)c5ccccc5)O)O)NC(=O)C)O)C(=O)O)O)N(=O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ncc(n1CC(Cn2cc(nn2)CC3(CC(C(C(O3)C(C(CNC(=O)c4ccc(cc4)c5ccccc5)O)O)NC(=O)C)O)C(=O)O)O)N(=O)=O |
