EQJ
Summary
| Name: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine |
| Formula: | C14 H22 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 403.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-5-carbamimidamido-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1ncc(COP(O)(=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O |
| InChI | InChI | 1.03 | InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | PFHOMURYEGODJI-GBCOYWTISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCCNC(N)=N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | [H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N)C(=O)O)O |
