SQR
Summary
| Name: | 4-nitrophenyl 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranoside |
| Formula: | C20 H28 N2 O16 S |
| Formal charge: | 0 |
| Formula weight: | 584.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-nitrophenyl 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranoside |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C(O)C(OS(=O)(=O)O)C2O)C(O)C1NC(C)=O |
| InChI | InChI | 1.06 | InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.06 | RWBHCBGHSHJQOQ-MRHFAZSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@H]1Oc3ccc(cc3)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)[N+](=O)[O-])CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)[N+](=O)[O-])CO)OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O |
