BTG
Summary
| Name: | ortho-biphenyl-2'-carboxyl N-acetyl-beta-galactosaminoside |
| Synonyms: | 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic acid |
| Formula: | C21 H23 N O8 |
| Formal charge: | 0 |
| Formula weight: | 417.409 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}[1,1'-biphenyl]-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3ccc(c1cccc(C(O)=O)c1)c(OC2C(NC(=O)C)C(O)C(C(O2)CO)O)c3 |
| InChI | InChI | 1.03 | InChI=1S/C21H23NO8/c1-11(24)22-17-19(26)18(25)16(10-23)30-21(17)29-15-8-3-2-7-14(15)12-5-4-6-13(9-12)20(27)28/h2-9,16-19,21,23,25-26H,10H2,1H3,(H,22,24)(H,27,28)/t16-,17-,18+,19-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | FLXAKMSHXBTMLT-GQUPQBGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2ccccc2c3cccc(c3)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccccc2c3cccc(c3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc2c3cccc(c3)C(=O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cccc(c3)C(=O)O)CO)O)O |
