PL5
Summary
| Name: | (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid |
| Formula: | C15 H22 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 419.324 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid |
| OpenEye OEToolkits | 1.5.0 | (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]heptanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=N[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)\C=N\[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)C=NC(CCCC(C(=O)O)N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H22N3O9P/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/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | VHNMKXLQZMEZSG-NTQSYZAISA-N |
