A1C6V
Summary
| Name: | (1S,4R)-4-(difluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid |
| Formula: | C15 H19 F2 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 408.291 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,4R)-4-(difluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},4~{R})-4-[bis(fluoranyl)methyl]-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopent-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(CNC2=CC(CC2C(F)F)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H19F2N2O7P/c1-7-13(20)11(9(4-18-7)6-26-27(23,24)25)5-19-12-3-8(15(21)22)2-10(12)14(16)17/h3-4,8,10,14,19-20H,2,5-6H2,1H3,(H,21,22)(H2,23,24,25)/t8-,10+/m0/s1 |
| InChIKey | InChI | 1.06 | HSIJRTUBQBABIM-WCBMZHEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@H](C[C@H]2C(F)F)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[CH](C[CH]2C(F)F)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@H](C[C@H]2C(F)F)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2C(F)F)C(=O)O)O |
