data_F1N # _chem_comp.id F1N _chem_comp.name "N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 Cl N3 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-23 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 540.072 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1N _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ZJN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal F1N C31 C31 C 0 1 N N N 79.538 39.798 19.332 -4.823 -2.574 -0.299 C31 F1N 1 F1N C28 C28 C 0 1 Y N N 78.930 39.267 22.448 -6.921 -0.298 -1.201 C28 F1N 2 F1N C27 C27 C 0 1 Y N N 79.175 38.661 23.686 -7.127 1.040 -1.497 C27 F1N 3 F1N C26 C26 C 0 1 Y N N 79.282 37.275 23.779 -6.627 2.019 -0.656 C26 F1N 4 F1N C24 C24 C 0 1 Y N N 78.900 37.091 21.405 -5.703 0.331 0.773 C24 F1N 5 F1N C23 C23 C 0 1 N N N 78.743 36.215 20.179 -4.929 -0.051 2.008 C23 F1N 6 F1N C22 C22 C 0 1 N N N 76.481 33.323 19.671 -1.450 -1.460 2.304 C22 F1N 7 F1N C17 C17 C 0 1 N N N 75.119 34.009 19.776 -0.666 -0.265 1.755 C17 F1N 8 F1N C12 C12 C 0 1 N N N 69.252 31.545 17.248 5.791 2.891 0.786 C12 F1N 9 F1N C11 C11 C 0 1 Y N N 69.371 32.714 18.192 6.155 1.513 0.298 C11 F1N 10 F1N C10 C10 C 0 1 Y N N 68.566 33.836 18.000 7.439 1.250 -0.136 C10 F1N 11 F1N C9 C9 C 0 1 Y N N 68.656 34.931 18.861 7.774 -0.015 -0.584 C9 F1N 12 F1N C8 C8 C 0 1 Y N N 69.567 34.897 19.919 6.825 -1.020 -0.598 C8 F1N 13 F1N C7 C7 C 0 1 Y N N 70.370 33.773 20.110 5.538 -0.762 -0.164 C7 F1N 14 F1N C6 C6 C 0 1 Y N N 70.278 32.679 19.244 5.201 0.504 0.291 C6 F1N 15 F1N C3 C3 C 0 1 N N N 72.285 31.546 20.154 3.009 -0.326 0.687 C3 F1N 16 F1N C2 C2 C 0 1 N N N 73.377 32.320 19.461 1.671 0.141 1.199 C2 F1N 17 F1N CL36 CL36 CL 0 0 N N N 79.594 36.493 25.363 -6.886 3.695 -1.028 CL36 F1N 18 F1N O34 O34 O 0 1 N N N 78.818 40.634 22.339 -7.411 -1.261 -2.026 O34 F1N 19 F1N C35 C35 C 0 1 N N N 79.535 41.527 23.192 -8.130 -0.823 -3.181 C35 F1N 20 F1N C29 C29 C 0 1 Y N N 78.796 38.480 21.308 -6.206 -0.654 -0.061 C29 F1N 21 F1N O30 O30 O 0 1 N N N 78.551 39.070 20.084 -6.002 -1.966 0.233 O30 F1N 22 F1N C33 C33 C 0 1 N N N 79.243 39.666 17.842 -4.351 -3.683 0.644 C33 F1N 23 F1N C32 C32 C 0 1 N N N 80.965 39.346 19.635 -5.133 -3.170 -1.673 C32 F1N 24 F1N C25 C25 C 0 1 Y N N 79.144 36.491 22.639 -5.922 1.665 0.479 C25 F1N 25 F1N N20 N20 N 0 1 N N N 77.571 35.357 20.329 -3.549 -0.389 1.636 N20 F1N 26 F1N C21 C21 C 0 1 N N N 77.581 34.320 19.299 -2.831 -0.990 2.767 C21 F1N 27 F1N C19 C19 C 0 1 N N N 76.337 36.143 20.264 -2.839 0.790 1.123 C19 F1N 28 F1N C18 C18 C 0 1 N N N 75.216 35.207 20.717 -1.458 0.373 0.611 C18 F1N 29 F1N N4 N4 N 0 1 N N N 74.122 33.078 20.265 0.635 -0.719 1.257 N4 F1N 30 F1N O1 O1 O 0 1 N N N 73.537 32.226 18.252 1.528 1.290 1.560 O1 F1N 31 F1N O5 O5 O 0 1 N N N 71.062 31.561 19.411 3.938 0.759 0.723 O5 F1N 32 F1N S13 S13 S 0 1 N N N 67.717 36.206 18.614 9.414 -0.347 -1.138 S13 F1N 33 F1N O15 O15 O 0 1 N N N 66.367 35.763 18.416 9.324 -1.465 -2.010 O15 F1N 34 F1N O16 O16 O 0 1 N N N 67.759 37.112 19.735 9.965 0.902 -1.529 O16 F1N 35 F1N N14 N14 N 0 1 N N N 68.228 36.971 17.304 10.283 -0.850 0.179 N14 F1N 36 F1N H31 H31 H 0 1 N N N 79.473 40.853 19.636 -4.039 -1.823 -0.397 H31 F1N 37 F1N H27 H27 H 0 1 N N N 79.281 39.270 24.572 -7.678 1.318 -2.383 H27 F1N 38 F1N H23 H23 H 0 1 N N N 78.617 36.851 19.290 -4.923 0.786 2.707 H23 F1N 39 F1N H23A H23A H 0 0 N N N 79.639 35.588 20.064 -5.399 -0.914 2.480 H23A F1N 40 F1N H22 H22 H 0 1 N N N 76.726 32.870 20.643 -1.564 -2.210 1.521 H22 F1N 41 F1N H22A H22A H 0 0 N N N 76.425 32.558 18.883 -0.911 -1.893 3.147 H22A F1N 42 F1N H17 H17 H 0 1 N N N 74.818 34.355 18.776 -0.518 0.468 2.548 H17 F1N 43 F1N H12 H12 H 0 1 N N N 69.223 31.912 16.211 5.435 3.490 -0.052 H12 F1N 44 F1N H12A H12A H 0 0 N N N 70.118 30.880 17.377 5.005 2.815 1.538 H12A F1N 45 F1N H12B H12B H 0 0 N N N 68.328 30.990 17.466 6.669 3.365 1.224 H12B F1N 46 F1N H10 H10 H 0 1 N N N 67.866 33.858 17.178 8.183 2.033 -0.127 H10 F1N 47 F1N H8 H8 H 0 1 N N N 69.650 35.740 20.589 7.088 -2.007 -0.947 H8 F1N 48 F1N H7 H7 H 0 1 N N N 71.068 33.747 20.933 4.797 -1.547 -0.176 H7 F1N 49 F1N H3 H3 H 0 1 N N N 72.613 30.502 20.270 3.375 -1.139 1.314 H3 F1N 50 F1N H3A H3A H 0 1 N N N 72.097 32.020 21.129 2.902 -0.679 -0.339 H3A F1N 51 F1N H35 H35 H 0 1 N N N 79.719 41.040 24.161 -7.479 -0.209 -3.803 H35 F1N 52 F1N H35A H35A H 0 0 N N N 80.496 41.788 22.724 -8.465 -1.689 -3.751 H35A F1N 53 F1N H35B H35B H 0 0 N N N 78.942 42.440 23.348 -8.994 -0.236 -2.870 H35B F1N 54 F1N H33 H33 H 0 1 N N N 78.155 39.634 17.685 -5.135 -4.434 0.742 H33 F1N 55 F1N H33A H33A H 0 0 N N N 79.666 40.529 17.307 -3.453 -4.147 0.238 H33A F1N 56 F1N H33B H33B H 0 0 N N N 79.696 38.739 17.460 -4.130 -3.258 1.623 H33B F1N 57 F1N H32 H32 H 0 1 N N N 81.523 39.237 18.694 -4.234 -3.634 -2.079 H32 F1N 58 F1N H32A H32A H 0 0 N N N 81.460 40.095 20.270 -5.917 -3.921 -1.575 H32A F1N 59 F1N H32B H32B H 0 0 N N N 80.940 38.379 20.160 -5.469 -2.380 -2.345 H32B F1N 60 F1N H25 H25 H 0 1 N N N 79.226 35.416 22.710 -5.533 2.431 1.133 H25 F1N 61 F1N H21 H21 H 0 1 N N N 78.560 33.818 19.268 -3.396 -1.842 3.144 H21 F1N 62 F1N H21A H21A H 0 0 N N N 77.403 34.751 18.303 -2.716 -0.250 3.559 H21A F1N 63 F1N H19 H19 H 0 1 N N N 76.401 37.020 20.925 -3.411 1.232 0.307 H19 F1N 64 F1N H19A H19A H 0 0 N N N 76.156 36.523 19.248 -2.724 1.522 1.923 H19A F1N 65 F1N H18 H18 H 0 1 N N N 74.261 35.753 20.708 -0.926 1.251 0.244 H18 F1N 66 F1N H18A H18A H 0 0 N N N 75.435 34.849 21.734 -1.573 -0.348 -0.199 H18A F1N 67 F1N HN4 HN4 H 0 1 N N N 73.987 33.001 21.253 0.750 -1.637 0.969 HN4 F1N 68 F1N HN14 HN14 H 0 0 N N N 68.335 37.945 17.506 11.021 -1.470 0.065 HN14 F1N 69 F1N HN1A HN1A H 0 0 N N N 69.108 36.592 17.019 10.056 -0.525 1.064 HN1A F1N 70 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal F1N C31 O30 SING N N 1 F1N C31 C33 SING N N 2 F1N C31 C32 SING N N 3 F1N C28 C27 DOUB Y N 4 F1N C28 O34 SING N N 5 F1N C28 C29 SING Y N 6 F1N C27 C26 SING Y N 7 F1N C26 CL36 SING N N 8 F1N C26 C25 DOUB Y N 9 F1N C24 C23 SING N N 10 F1N C24 C29 DOUB Y N 11 F1N C24 C25 SING Y N 12 F1N C23 N20 SING N N 13 F1N C22 C17 SING N N 14 F1N C22 C21 SING N N 15 F1N C17 C18 SING N N 16 F1N C17 N4 SING N N 17 F1N C12 C11 SING N N 18 F1N C11 C10 DOUB Y N 19 F1N C11 C6 SING Y N 20 F1N C10 C9 SING Y N 21 F1N C9 C8 DOUB Y N 22 F1N C9 S13 SING N N 23 F1N C8 C7 SING Y N 24 F1N C7 C6 DOUB Y N 25 F1N C6 O5 SING N N 26 F1N C3 C2 SING N N 27 F1N C3 O5 SING N N 28 F1N C2 N4 SING N N 29 F1N C2 O1 DOUB N N 30 F1N O34 C35 SING N N 31 F1N C29 O30 SING N N 32 F1N N20 C21 SING N N 33 F1N N20 C19 SING N N 34 F1N C19 C18 SING N N 35 F1N S13 O15 DOUB N N 36 F1N S13 O16 DOUB N N 37 F1N S13 N14 SING N N 38 F1N C31 H31 SING N N 39 F1N C27 H27 SING N N 40 F1N C23 H23 SING N N 41 F1N C23 H23A SING N N 42 F1N C22 H22 SING N N 43 F1N C22 H22A SING N N 44 F1N C17 H17 SING N N 45 F1N C12 H12 SING N N 46 F1N C12 H12A SING N N 47 F1N C12 H12B SING N N 48 F1N C10 H10 SING N N 49 F1N C8 H8 SING N N 50 F1N C7 H7 SING N N 51 F1N C3 H3 SING N N 52 F1N C3 H3A SING N N 53 F1N C35 H35 SING N N 54 F1N C35 H35A SING N N 55 F1N C35 H35B SING N N 56 F1N C33 H33 SING N N 57 F1N C33 H33A SING N N 58 F1N C33 H33B SING N N 59 F1N C32 H32 SING N N 60 F1N C32 H32A SING N N 61 F1N C32 H32B SING N N 62 F1N C25 H25 SING N N 63 F1N C21 H21 SING N N 64 F1N C21 H21A SING N N 65 F1N C19 H19 SING N N 66 F1N C19 H19A SING N N 67 F1N C18 H18 SING N N 68 F1N C18 H18A SING N N 69 F1N N4 HN4 SING N N 70 F1N N14 HN14 SING N N 71 F1N N14 HN1A SING N N 72 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor F1N SMILES ACDLabs 10.04 "O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)c(c3)C" F1N SMILES_CANONICAL CACTVS 3.341 "COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C" F1N SMILES CACTVS 3.341 "COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C" F1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N" F1N SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N" F1N InChI InChI 1.03 "InChI=1S/C25H34ClN3O6S/c1-16(2)35-25-18(12-19(26)13-23(25)33-4)14-29-9-7-20(8-10-29)28-24(30)15-34-22-6-5-21(11-17(22)3)36(27,31)32/h5-6,11-13,16,20H,7-10,14-15H2,1-4H3,(H,28,30)(H2,27,31,32)" F1N InChIKey InChI 1.03 IWMCULWPLNDDNK-UHFFFAOYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier F1N "SYSTEMATIC NAME" ACDLabs 10.04 "N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide" F1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[1-[(5-chloro-3-methoxy-2-propan-2-yloxy-phenyl)methyl]piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1N "Create component" 2008-03-23 PDBJ F1N "Modify aromatic_flag" 2011-06-04 RCSB F1N "Modify descriptor" 2011-06-04 RCSB F1N "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F1N _pdbx_chem_comp_synonyms.name "N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##