A1MB8
Summary
| Name: | (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic acid |
| Formula: | C17 H21 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 396.332 Da |
| Component type: | D-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H21N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8,15,19-20H,7,9-10H2,1H3,(H,21,22)(H2,23,24,25)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | JXJRIGSOQAQLLI-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](Cc2ccccc2)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccccc2)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](Cc2ccccc2)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccccc2)C(=O)O)O |
