KKX
Summary
| Name: | (2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid |
| Synonyms: | PLP-(5S,6S)-N2-acetyl-DADH |
| Formula: | C17 H28 N3 O10 P |
| Formal charge: | 0 |
| Formula weight: | 465.392 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H28N3O10P/c1-9-16(24)12(11(5-18-9)8-30-31(27,28)29)6-19-14(7-21)15(23)4-3-13(17(25)26)20-10(2)22/h5,13-15,19,21,23-24H,3-4,6-8H2,1-2H3,(H,20,22)(H,25,26)(H2,27,28,29)/t13-,14-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | FNGADGGFBAIBRP-KKUMJFAQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CC[CH](O)[CH](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)[C@H](CC[C@@H](C(=O)O)NC(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(CCC(C(=O)O)NC(=O)C)O)O |
