A1A2Z
Summary
| Name: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan |
| Formula: | C19 H22 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 435.368 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-(1~{H}-indol-3-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCc1cnc(C)c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C19H22N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-8,17,21-23H,6,9-10H2,1H3,(H,24,25)(H2,26,27,28)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | GXJCERNIMQVBGG-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2c[nH]c3ccccc23)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2c[nH]c3c2cccc3)C(=O)O)O |
