5DK
Summary
| Name: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine |
| Synonyms: | PLP-DArg |
| 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)-D-arginine |
| OpenEye OEToolkits | 1.9.2 | (2R)-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 | c1(C)ncc(c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(O)=O |
| 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-/m1/s1 |
| InChIKey | InChI | 1.03 | PFHOMURYEGODJI-WZZUDYRYSA-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 | 1.9.2 | [H]/N=C(\N)/NCCC[C@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N)C(=O)O)O |
