EXA
Summary
| Name: | N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine |
| Formula: | C17 H27 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 462.391 Da |
| Component type: | peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-6-[[(~{R})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-[(~{E})-(1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]methyl]amino]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(C(\N=C(/C)C(=O)O)NCCCCC(N)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C17H27N4O9P/c1-9-14(22)13(11(7-20-9)8-30-31(27,28)29)15(21-10(2)16(23)24)19-6-4-3-5-12(18)17(25)26/h7,12,15,19,22H,3-6,8,18H2,1-2H3,(H,23,24)(H,25,26)(H2,27,28,29)/b21-10+/t12-,15+/m0/s1 |
| InChIKey | InChI | 1.06 | AIKQXQJRQAGCPQ-GRNKCENMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C(O)=O)N=C(C)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C(O)=O)N=C(C)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)[C@H](NCCCC[C@@H](C(=O)O)N)/N=C(\C)/C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C(NCCCCC(C(=O)O)N)N=C(C)C(=O)O)O |
