data_F1M # _chem_comp.id F1M _chem_comp.name "N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 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-(4-sulfamoyl-phenoxy)-acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-11 _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 526.045 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1M _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 2ZJM _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 F1M C1 C1 C 0 1 Y N N 33.807 41.645 2.117 -5.903 0.632 -0.412 C1 F1M 1 F1M C2 C2 C 0 1 Y N N 33.904 42.825 2.908 -6.827 0.188 -1.353 C2 F1M 2 F1M C3 C3 C 0 1 N N N 33.430 39.102 1.979 -4.511 0.269 1.640 C3 F1M 3 F1M C7 C7 C 0 1 N N N 27.555 35.711 2.478 2.088 -0.269 0.992 C7 F1M 4 F1M C8 C8 C 0 1 Y N N 33.965 40.264 4.119 -6.035 -1.484 0.709 C8 F1M 5 F1M C11 C11 C 0 1 Y N N 34.089 41.423 4.876 -6.954 -1.925 -0.227 C11 F1M 6 F1M C13 C13 C 0 1 N N N 30.936 39.353 2.480 -2.207 0.978 1.867 C13 F1M 7 F1M C14 C14 C 0 1 N N N 31.821 37.195 1.792 -2.719 -1.214 0.970 C14 F1M 8 F1M C16 C16 C 0 1 Y N N 22.976 35.765 0.011 8.093 0.210 1.002 C16 F1M 9 F1M C19 C19 C 0 1 N N N 30.618 36.454 2.434 -1.370 -1.274 0.249 C19 F1M 10 F1M C20 C20 C 0 1 N N N 29.382 37.377 2.446 -0.341 -0.456 1.033 C20 F1M 11 F1M C22 C22 C 0 1 N N N 26.466 35.133 3.350 3.403 -0.275 0.255 C22 F1M 12 F1M C27 C27 C 0 1 N N N 35.250 42.080 0.309 -6.169 2.954 0.024 C27 F1M 13 F1M C30 C30 C 0 1 N N N 35.377 41.779 -1.162 -5.813 4.255 -0.698 C30 F1M 14 F1M S S S 0 1 N N N 22.101 38.262 -0.815 9.933 0.055 -1.008 S F1M 15 F1M C C C 0 1 Y N N 33.742 40.365 2.734 -5.510 -0.208 0.618 C F1M 16 F1M N N N 0 1 N N N 32.145 38.466 2.474 -3.156 0.183 1.077 N F1M 17 F1M C4 C4 C 0 1 Y N N 23.032 37.160 0.191 8.298 0.023 -0.353 C4 F1M 18 F1M C5 C5 C 0 1 Y N N 34.017 42.682 4.306 -7.350 -1.091 -1.258 C5 F1M 19 F1M O O O 0 1 N N N 20.715 37.968 -0.621 9.808 0.391 -2.383 O F1M 20 F1M O6 O6 O 0 1 N N N 22.573 39.612 -0.650 10.717 0.807 -0.092 O6 F1M 21 F1M O9 O9 O 0 1 N N N 33.925 41.705 0.732 -5.383 1.885 -0.505 O9 F1M 22 F1M N10 N10 N 0 1 N N N 28.219 36.714 3.087 0.937 -0.462 0.318 N10 F1M 23 F1M N12 N12 N 0 1 N N N 22.454 37.737 -2.438 10.512 -1.496 -0.956 N12 F1M 24 F1M O15 O15 O 0 1 N N N 27.773 35.292 1.354 2.066 -0.091 2.191 O15 F1M 25 F1M C17 C17 C 0 1 Y N N 23.823 37.739 1.176 7.221 -0.189 -1.194 C17 F1M 26 F1M C18 C18 C 0 1 N N N 29.744 38.681 3.188 -0.843 0.984 1.172 C18 F1M 27 F1M O21 O21 O 0 1 N N N 25.409 34.627 2.549 4.469 -0.052 1.181 O21 F1M 28 F1M C23 C23 C 0 1 Y N N 24.604 35.514 1.820 5.730 -0.027 0.676 C23 F1M 29 F1M O24 O24 O 0 1 N N N 33.905 44.033 2.199 -7.216 1.009 -2.365 O24 F1M 30 F1M CL CL CL 0 0 N N N 34.202 41.269 6.541 -7.609 -3.528 -0.109 CL F1M 31 F1M C25 C25 C 0 1 Y N N 23.765 34.941 0.836 6.812 0.185 1.518 C25 F1M 32 F1M C26 C26 C 0 1 Y N N 24.606 36.924 1.993 5.938 -0.214 -0.683 C26 F1M 33 F1M C28 C28 C 0 1 N N N 34.361 45.206 2.858 -8.167 0.487 -3.295 C28 F1M 34 F1M C29 C29 C 0 1 N N N 36.482 41.358 0.957 -5.882 3.107 1.520 C29 F1M 35 F1M H3 H3 H 0 1 N N N 33.319 39.344 0.912 -4.728 1.304 1.905 H3 F1M 36 F1M H3A H3A H 0 1 N N N 34.254 38.390 2.137 -4.574 -0.356 2.530 H3A F1M 37 F1M H8 H8 H 0 1 N N N 34.039 39.295 4.590 -5.728 -2.137 1.512 H8 F1M 38 F1M H13 H13 H 0 1 N N N 31.183 40.285 3.010 -2.574 2.001 1.954 H13 F1M 39 F1M H13A H13A H 0 0 N N N 30.650 39.554 1.437 -2.107 0.542 2.861 H13A F1M 40 F1M H14 H14 H 0 1 N N N 32.702 36.538 1.848 -3.458 -1.784 0.406 H14 F1M 41 F1M H14A H14A H 0 0 N N N 31.547 37.436 0.754 -2.616 -1.640 1.968 H14A F1M 42 F1M H16 H16 H 0 1 N N N 22.339 35.334 -0.747 8.936 0.370 1.658 H16 F1M 43 F1M H19 H19 H 0 1 N N N 30.392 35.550 1.849 -1.038 -2.310 0.184 H19 F1M 44 F1M H19A H19A H 0 0 N N N 30.873 36.174 3.467 -1.475 -0.861 -0.754 H19A F1M 45 F1M H20 H20 H 0 1 N N N 29.093 37.606 1.410 -0.206 -0.893 2.023 H20 F1M 46 F1M H22 H22 H 0 1 N N N 26.884 34.315 3.956 3.542 -1.240 -0.232 H22 F1M 47 F1M H22A H22A H 0 0 N N N 26.072 35.926 4.003 3.403 0.515 -0.495 H22A F1M 48 F1M H27 H27 H 0 1 N N N 35.307 43.134 0.617 -7.227 2.735 -0.122 H27 F1M 49 F1M H30 H30 H 0 1 N N N 35.408 42.722 -1.728 -6.017 4.147 -1.763 H30 F1M 50 F1M H30A H30A H 0 0 N N N 36.303 41.213 -1.342 -6.412 5.071 -0.294 H30A F1M 51 F1M H30B H30B H 0 0 N N N 34.513 41.183 -1.490 -4.755 4.474 -0.552 H30B F1M 52 F1M H5 H5 H 0 1 N N N 34.048 43.559 4.935 -8.067 -1.438 -1.987 H5 F1M 53 F1M HN10 HN10 H 0 0 N N N 27.921 37.018 3.992 0.955 -0.604 -0.642 HN10 F1M 54 F1M HN12 HN12 H 0 0 N N N 22.522 38.533 -3.039 11.157 -1.795 -1.616 HN12 F1M 55 F1M HN1A HN1A H 0 0 N N N 23.321 37.239 -2.446 10.206 -2.105 -0.266 HN1A F1M 56 F1M H17 H17 H 0 1 N N N 23.831 38.811 1.308 7.384 -0.335 -2.252 H17 F1M 57 F1M H18 H18 H 0 1 N N N 30.017 38.449 4.228 -0.940 1.432 0.184 H18 F1M 58 F1M H18A H18A H 0 0 N N N 28.880 39.361 3.182 -0.134 1.560 1.767 H18A F1M 59 F1M H25 H25 H 0 1 N N N 23.730 33.868 0.717 6.653 0.331 2.576 H25 F1M 60 F1M H26 H26 H 0 1 N N N 25.219 37.368 2.763 5.097 -0.379 -1.341 H26 F1M 61 F1M H28 H28 H 0 1 N N N 34.479 45.001 3.932 -7.754 -0.398 -3.779 H28 F1M 62 F1M H28A H28A H 0 0 N N N 35.329 45.511 2.435 -9.082 0.220 -2.767 H28A F1M 63 F1M H28B H28B H 0 0 N N N 33.628 46.014 2.717 -8.390 1.242 -4.049 H28B F1M 64 F1M H29 H29 H 0 1 N N N 37.253 41.189 0.191 -6.244 2.227 2.051 H29 F1M 65 F1M H29A H29A H 0 0 N N N 36.895 41.987 1.760 -4.807 3.208 1.675 H29A F1M 66 F1M H29B H29B H 0 0 N N N 36.162 40.392 1.375 -6.389 3.994 1.898 H29B F1M 67 # # 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 F1M C1 C2 DOUB Y N 1 F1M C1 C SING Y N 2 F1M C1 O9 SING N N 3 F1M C2 C5 SING Y N 4 F1M C2 O24 SING N N 5 F1M C3 C SING N N 6 F1M C3 N SING N N 7 F1M C7 C22 SING N N 8 F1M C7 N10 SING N N 9 F1M C7 O15 DOUB N N 10 F1M C8 C11 SING Y N 11 F1M C8 C DOUB Y N 12 F1M C11 C5 DOUB Y N 13 F1M C11 CL SING N N 14 F1M C13 N SING N N 15 F1M C13 C18 SING N N 16 F1M C14 C19 SING N N 17 F1M C14 N SING N N 18 F1M C16 C4 DOUB Y N 19 F1M C16 C25 SING Y N 20 F1M C19 C20 SING N N 21 F1M C20 N10 SING N N 22 F1M C20 C18 SING N N 23 F1M C22 O21 SING N N 24 F1M C27 C30 SING N N 25 F1M C27 O9 SING N N 26 F1M C27 C29 SING N N 27 F1M S C4 SING N N 28 F1M S O DOUB N N 29 F1M S O6 DOUB N N 30 F1M S N12 SING N N 31 F1M C4 C17 SING Y N 32 F1M C17 C26 DOUB Y N 33 F1M O21 C23 SING N N 34 F1M C23 C25 DOUB Y N 35 F1M C23 C26 SING Y N 36 F1M O24 C28 SING N N 37 F1M C3 H3 SING N N 38 F1M C3 H3A SING N N 39 F1M C8 H8 SING N N 40 F1M C13 H13 SING N N 41 F1M C13 H13A SING N N 42 F1M C14 H14 SING N N 43 F1M C14 H14A SING N N 44 F1M C16 H16 SING N N 45 F1M C19 H19 SING N N 46 F1M C19 H19A SING N N 47 F1M C20 H20 SING N N 48 F1M C22 H22 SING N N 49 F1M C22 H22A SING N N 50 F1M C27 H27 SING N N 51 F1M C30 H30 SING N N 52 F1M C30 H30A SING N N 53 F1M C30 H30B SING N N 54 F1M C5 H5 SING N N 55 F1M N10 HN10 SING N N 56 F1M N12 HN12 SING N N 57 F1M N12 HN1A SING N N 58 F1M C17 H17 SING N N 59 F1M C18 H18 SING N N 60 F1M C18 H18A SING N N 61 F1M C25 H25 SING N N 62 F1M C26 H26 SING N N 63 F1M C28 H28 SING N N 64 F1M C28 H28A SING N N 65 F1M C28 H28B SING N N 66 F1M C29 H29 SING N N 67 F1M C29 H29A SING N N 68 F1M C29 H29B SING N N 69 # # 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 F1M SMILES ACDLabs 10.04 "O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)cc3" F1M SMILES_CANONICAL CACTVS 3.341 "COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[S](N)(=O)=O)c1OC(C)C" F1M SMILES CACTVS 3.341 "COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[S](N)(=O)=O)c1OC(C)C" F1M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)Oc1c(cc(cc1OC)Cl)CN2CCC(CC2)NC(=O)COc3ccc(cc3)S(=O)(=O)N" F1M SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)Oc1c(cc(cc1OC)Cl)CN2CCC(CC2)NC(=O)COc3ccc(cc3)S(=O)(=O)N" F1M InChI InChI 1.03 "InChI=1S/C24H32ClN3O6S/c1-16(2)34-24-17(12-18(25)13-22(24)32-3)14-28-10-8-19(9-11-28)27-23(29)15-33-20-4-6-21(7-5-20)35(26,30)31/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,27,29)(H2,26,30,31)" F1M InChIKey InChI 1.03 QVZLZLJHCAPQQC-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 F1M "SYSTEMATIC NAME" ACDLabs 10.04 "N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide" F1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[1-[(5-chloro-3-methoxy-2-propan-2-yloxy-phenyl)methyl]piperidin-4-yl]-2-(4-sulfamoylphenoxy)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 F1M "Create component" 2008-03-11 PDBJ F1M "Modify aromatic_flag" 2011-06-04 RCSB F1M "Modify descriptor" 2011-06-04 RCSB F1M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F1M _pdbx_chem_comp_synonyms.name "N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##