POI
Summary
| Name: | N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE |
| Formula: | C15 H24 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 405.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-acetyl-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-ornithine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-acetamido-5-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C)CCCNCc1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)N[C@@H](CCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(=O)N[CH](CCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNCCC[C@@H](C(=O)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCC(C(=O)O)NC(=O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C15H24N3O8P/c1-9-14(20)12(11(6-17-9)8-26-27(23,24)25)7-16-5-3-4-13(15(21)22)18-10(2)19/h6,13,16,20H,3-5,7-8H2,1-2H3,(H,18,19)(H,21,22)(H2,23,24,25)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | QIZZUQLTAZUUFQ-ZDUSSCGKSA-N |
