Structure of PDB 1eei Chain H Binding Site BS01 |
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| Ligand ID | GAA |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1 |
| InChIKey | VCCMGHVCRFMITI-IIRVCBMXSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | OC[C@H]1O[C@H](Oc2cccc(c2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O | | OpenEye OEToolkits 1.5.0 | c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-] | | ACDLabs 10.04 | [O-][N+](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)ccc2 | | CACTVS 3.341 | OC[CH]1O[CH](Oc2cccc(c2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O | | OpenEye OEToolkits 1.5.0 | c1cc(cc(c1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-] |
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| Formula | C12 H15 N O8 |
| Name | 3-nitrophenyl alpha-D-galactopyranoside;
METANITROPHENYL-ALPHA-D-GALACTOSIDE;
3-nitrophenyl alpha-D-galactoside;
3-nitrophenyl D-galactoside;
3-nitrophenyl galactoside |
| ChEMBL | |
| DrugBank | DB02213 |
| ZINC | ZINC000006535005
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| PDB chain | 1eei Chain H Residue 508
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