N85
Summary
| Name: | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine |
| Formula: | C16 H19 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 365.338 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine |
| OpenEye OEToolkits | 1.9.2 | N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-1H-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2n3 |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | KAFZFGVMCHNQST-ZHZXCYKASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](NC(=O)NC(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O |
