Structure of PDB 3qpj Chain B Binding Site BS01 |
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Ligand ID | N4I |
InChI | InChI=1S/C26H27F3N4O4S/c27-26(28,29)20-8-4-17(5-9-20)16-33(38(36,37)22-10-6-19(7-11-22)25(30)35)24-15-31-14-23(24)32-13-18-2-1-3-21(34)12-18/h1-12,23-24,31-32,34H,13-16H2,(H2,30,35)/t23-,24-/m0/s1 |
InChIKey | ZYWFLXMDPHUHGO-ZEQRLZLVSA-N |
SMILES | Software | SMILES |
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CACTVS 3.370 | NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cccc(O)c4 | OpenEye OEToolkits 1.7.0 | c1cc(cc(c1)O)CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N | OpenEye OEToolkits 1.7.0 | c1cc(cc(c1)O)CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N | CACTVS 3.370 | NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4cccc(O)c4 | ACDLabs 12.01 | O=S(=O)(N(C2C(NCc1cccc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4 |
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Formula | C26 H27 F3 N4 O4 S |
Name | 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide |
ChEMBL | |
DrugBank | |
ZINC | ZINC000098209204
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PDB chain | 3qpj Chain B Residue 100
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