ORX
Summary
| Name: | N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-ORNITHINE |
| Formula: | C13 H22 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 363.303 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-ornithine |
| OpenEye OEToolkits | 1.5.0 | (2R)-5-amino-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCN |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CCCN)C(O)=O)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCN)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CCCN)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCN)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H22N3O7P/c1-8-12(17)10(6-16-11(13(18)19)3-2-4-14)9(5-15-8)7-23-24(20,21)22/h5,11,16-17H,2-4,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | OIRLUPUXIUAWOH-LLVKDONJSA-N |
