PLK
Summary
| Name: | (3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID |
| Synonyms: | R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate |
| Formula: | C15 H25 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 376.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-methylhexanoic acid |
| OpenEye OEToolkits | 1.7.2 | (3R)-5-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | YMKBKDGGJWGJOL-GFCCVEGCSA-N |
