LN1
Summary
| Name: | (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine |
| Formula: | C22 H22 N2 O9 S |
| Formal charge: | 0 |
| Formula weight: | 490.483 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-4-[2-(3,4-dihydroxyphenyl)ethanoyloxy]-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc1ccccn12)C=O)Cc3ccc(O)c(O)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@](COC(=O)Cc1ccc(O)c(O)c1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S@](O)=O |
| SMILES | CACTVS | 3.341 | C[C](COC(=O)Cc1ccc(O)c(O)c1)([CH](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@](COC(=O)Cc1ccc(c(c1)O)O)([C@H](C(=O)O)Nc2c(cc3n2cccc3)C=O)[S@@](=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(COC(=O)Cc1ccc(c(c1)O)O)(C(C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | DEOZLEGRVHDNKC-UGKGYDQZSA-N |
