A1DBG
Summary
| Name: | (3Z,4R)-4-cyano-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1-carboxylic acid |
| Formula: | C15 H16 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 381.277 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3Z,4R)-4-cyano-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{Z},4~{R})-4-cyano-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(C\N=C2\C=C(CC2C#N)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H16N3O7P/c1-8-14(19)12(11(5-17-8)7-25-26(22,23)24)6-18-13-3-9(15(20)21)2-10(13)4-16/h3,5,10,19H,2,6-7H2,1H3,(H,20,21)(H2,22,23,24)/b18-13-/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | BUWZYLUEFIDPFP-ZPEMJIOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C2C=C(C[C@H]2C#N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C2C=C(C[CH]2C#N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C\2/C=C(C[C@H]2C#N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2C=C(CC2C#N)C(=O)O)O |
