6JB
Summary
| Name: | [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid |
| Formula: | C15 H24 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 345.328 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.4 | [(2~{R})-5-(3-methoxyphenyl)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]pentyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(P(O)(=O)O)C(CC(=O)N(C)O)CCCc1cc(OC)ccc1 |
| InChI | InChI | 1.03 | InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)7-3-5-12-6-4-8-14(9-12)22-2/h4,6,8-9,13,18H,3,5,7,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | OCDQDBAFBVPPGL-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(CCC[CH](CC(=O)N(C)O)C[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CN(C(=O)C[C@@H](CCCc1cccc(c1)OC)CP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CN(C(=O)CC(CCCc1cccc(c1)OC)CP(=O)(O)O)O |
