0VR
Summary
| Name: | 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphate |
| Synonyms: | 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribitol |
| Formula: | C12 H18 N O9 P |
| Formal charge: | 0 |
| Formula weight: | 351.246 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 1.7.6 | 2-[[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11-/m0/s1 |
| InChIKey | InChI | 1.03 | AULMJMUNCOBRHC-AXFHLTTASA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)O)NC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O |
