JCD
Summary
| Name: | 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid |
| Formula: | C21 H22 N2 O10 |
| Formal charge: | 0 |
| Formula weight: | 462.407 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[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]-5-nitro-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | MUERTXQUUVQXJH-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]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)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]1Oc2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)CO)O)O |
