NCX
Summary
| Name: | 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE-3-CARBOXAMIDE |
| Formula: | C14 H16 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 401.265 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-nitro-1H-indole-3-carboxamide |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(3-aminocarbonyl-5-nitro-indol-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)c2cc1c(cn(c1cc2)C3OC(C(O)C3)COP(=O)(O)O)C(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)c1cn([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3ccc(cc13)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | NC(=O)c1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3ccc(cc13)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1[N+](=O)[O-])c(cn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1[N+](=O)[O-])c(cn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H16N3O9P/c15-14(19)9-5-16(10-2-1-7(17(20)21)3-8(9)10)13-4-11(18)12(26-13)6-25-27(22,23)24/h1-3,5,11-13,18H,4,6H2,(H2,15,19)(H2,22,23,24)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | AWLFWQPJPLUSDJ-YNEHKIRRSA-N |
