QL4
Summary
| Name: | (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid |
| Formula: | C19 H23 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 438.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-4-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-5-phenoxy-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(=C/c1c(c(ncc1COP(O)(O)=O)C)O)\C(COc2ccccc2)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H23N2O8P/c1-13-19(24)17(14(9-20-13)11-29-30(25,26)27)10-21-15(7-8-18(22)23)12-28-16-5-3-2-4-6-16/h2-6,9-10,15,24H,7-8,11-12H2,1H3,(H,22,23)(H2,25,26,27)/b21-10+/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | HMMHDPPNPMIPCH-LKKXKRCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)COc2ccccc2)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC(O)=O)COc2ccccc2)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CCC(=O)O)COc2ccccc2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCC(=O)O)COc2ccccc2)O |
