XQE
Summary
| Name: | 7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
| Formula: | C25 H27 F N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 558.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H27FN6O6S/c1-13(32-10-16(30-31-32)9-28-24(34)20(27)11-33)17-4-3-5-18-21(23(25(35)36)29-22(17)18)14-6-7-15(19(26)8-14)12-39(2,37)38/h3-8,10,13,20,29,33H,9,11-12,27H2,1-2H3,(H,28,34)(H,35,36)/t13-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | DNEFDWMYNRBXRW-RBZFPXEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1cc(CNC(=O)[C@@H](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES | CACTVS | 3.385 | C[CH](n1cc(CNC(=O)[CH](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)[C@H](CO)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)n4cc(nn4)CNC(=O)C(CO)N |
