PL4
Summary
| Name: | (2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid |
| Formula: | C15 H24 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 421.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]heptanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCC(C(=O)O)N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H24N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5,11-12,18-19H,2-4,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | AEPLLCAFHXWECU-RYUDHWBXSA-N |
