3XJ
Summary
| Name: | 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid |
| Formula: | C20 H20 Cl N O9 |
| Formal charge: | 0 |
| Formula weight: | 453.827 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 4-[[3-chloranyl-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)C(=O)Nc3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3 |
| InChI | InChI | 1.03 | InChI=1S/C20H20ClNO9/c21-12-7-11(22-18(27)9-1-3-10(4-2-9)19(28)29)5-6-13(12)30-20-17(26)16(25)15(24)14(8-23)31-20/h1-7,14-17,20,23-26H,8H2,(H,22,27)(H,28,29)/t14-,15-,16+,17+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | HIKPKPMJGGGESU-BAPGRXHISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Oc2ccc(NC(=O)c3ccc(cc3)C(O)=O)cc2Cl)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O |
