Structure of PDB 5wlr Chain A Binding Site BS02 |
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| Ligand ID | 86B |
| InChI | InChI=1S/C12H20N2O4S/c1-9(2)14-7-10(15)8-18-11-3-5-12(6-4-11)19(13,16)17/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 |
| InChIKey | AWVJYQXSBBLZMK-JTQLQIEISA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O | | CACTVS 3.385 | CC(C)NC[CH](O)COc1ccc(cc1)[S](N)(=O)=O | | OpenEye OEToolkits 2.0.6 | CC(C)NCC(COc1ccc(cc1)S(=O)(=O)N)O | | OpenEye OEToolkits 2.0.6 | CC(C)NC[C@@H](COc1ccc(cc1)S(=O)(=O)N)O | | CACTVS 3.385 | CC(C)NC[C@H](O)COc1ccc(cc1)[S](N)(=O)=O |
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| Formula | C12 H20 N2 O4 S |
| Name | 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide;
aryloxy-2-hydroxypropylammine sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5wlr Chain A Residue 302
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