data_F5Z # _chem_comp.id F5Z _chem_comp.name "4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H39 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2018-09-21 _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 493.704 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F5Z _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 6GNU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F5Z CAS C1 C 0 1 N N N -0.400 0.400 9.189 -7.351 -0.806 -0.393 CAS F5Z 1 F5Z CAU C2 C 0 1 N N N -1.768 0.054 8.579 -8.862 -0.834 -0.153 CAU F5Z 2 F5Z NBH N1 N 0 1 N N N -1.955 -1.445 8.560 -9.437 0.475 -0.490 NBH F5Z 3 F5Z CAC C3 C 0 1 N N N -3.224 -1.811 7.822 -10.903 0.444 -0.404 CAC F5Z 4 F5Z CAV C4 C 0 1 N N N -0.817 -2.230 8.089 -8.882 1.534 0.363 CAV F5Z 5 F5Z CAT C5 C 0 1 N N N 0.420 -1.832 8.899 -7.371 1.632 0.139 CAT F5Z 6 F5Z CBG C6 C 0 1 N N N 0.816 -0.356 8.617 -6.721 0.287 0.475 CBG F5Z 7 F5Z CAR C7 C 0 1 N N N 1.975 0.091 9.528 -5.219 0.362 0.194 CAR F5Z 8 F5Z CAP C8 C 0 1 N N N 2.484 1.523 9.240 -4.550 -0.938 0.646 CAP F5Z 9 F5Z CAO C9 C 0 1 N N N 3.966 1.847 9.507 -3.048 -0.864 0.366 CAO F5Z 10 F5Z CAQ C10 C 0 1 N N N 3.802 2.487 10.840 -2.380 -2.164 0.817 CAQ F5Z 11 F5Z CAZ C11 C 0 1 Y N N 3.720 3.979 11.231 -0.900 -2.090 0.541 CAZ F5Z 12 F5Z CAI C12 C 0 1 Y N N 2.511 4.549 11.605 -0.402 -2.521 -0.674 CAI F5Z 13 F5Z CAK C13 C 0 1 Y N N 2.468 5.848 12.095 0.956 -2.454 -0.928 CAK F5Z 14 F5Z CAH C14 C 0 1 Y N N 4.912 4.721 11.399 -0.042 -1.587 1.501 CAH F5Z 15 F5Z CAJ C15 C 0 1 Y N N 4.882 6.032 11.855 1.315 -1.519 1.247 CAJ F5Z 16 F5Z CBB C16 C 0 1 Y N N 3.637 6.616 12.190 1.814 -1.955 0.034 CBB F5Z 17 F5Z SBI S1 S 0 1 N N N 3.578 8.168 12.947 3.544 -1.870 -0.289 SBI F5Z 18 F5Z OAD O1 O 0 1 N N N 4.583 9.053 12.218 4.187 -1.825 0.978 OAD F5Z 19 F5Z OAE O2 O 0 1 N N N 2.199 8.762 13.103 3.820 -2.865 -1.265 OAE F5Z 20 F5Z NAY N2 N 0 1 N N N 4.092 8.009 14.620 3.836 -0.410 -1.014 NAY F5Z 21 F5Z CBC C17 C 0 1 Y N N 3.214 7.440 15.557 3.702 0.768 -0.285 CBC F5Z 22 F5Z CBE C18 C 0 1 Y N N 3.285 6.047 15.841 2.596 1.617 -0.500 CBE F5Z 23 F5Z CAM C19 C 0 1 Y N N 4.077 5.083 15.222 1.606 1.302 -1.446 CAM F5Z 24 F5Z CAF C20 C 0 1 Y N N 4.053 3.756 15.426 0.562 2.171 -1.601 CAF F5Z 25 F5Z CAG C21 C 0 1 Y N N 3.159 3.291 16.406 0.502 3.329 -0.831 CAG F5Z 26 F5Z NAX N3 N 0 1 Y N N 2.363 4.152 17.060 1.428 3.620 0.051 NAX F5Z 27 F5Z CBD C22 C 0 1 Y N N 2.346 5.475 16.776 2.475 2.812 0.252 CBD F5Z 28 F5Z CAN C23 C 0 1 Y N N 1.473 6.321 17.463 3.463 3.129 1.199 CAN F5Z 29 F5Z CAL C24 C 0 1 Y N N 1.416 7.710 17.248 4.522 2.294 1.387 CAL F5Z 30 F5Z CBA C25 C 0 1 Y N N 2.332 8.283 16.323 4.647 1.115 0.659 CBA F5Z 31 F5Z CAW C26 C 0 1 N N N 2.242 9.801 16.158 5.828 0.211 0.900 CAW F5Z 32 F5Z CBF C27 C 0 1 N N N 2.596 10.571 17.430 7.043 0.746 0.138 CBF F5Z 33 F5Z CAB C28 C 0 1 N N N 3.727 9.936 18.219 8.262 -0.126 0.444 CAB F5Z 34 F5Z CAA C29 C 0 1 N N N 2.894 12.113 17.325 6.757 0.712 -1.365 CAA F5Z 35 F5Z H1 H1 H 0 1 N N N -0.228 1.476 9.036 -6.923 -1.773 -0.128 H1 F5Z 36 F5Z H2 H2 H 0 1 N N N -0.450 0.186 10.267 -7.153 -0.596 -1.444 H2 F5Z 37 F5Z H3 H3 H 0 1 N N N -1.818 0.441 7.551 -9.315 -1.602 -0.780 H3 F5Z 38 F5Z H4 H4 H 0 1 N N N -2.564 0.514 9.183 -9.059 -1.058 0.895 H4 F5Z 39 F5Z H6 H6 H 0 1 N N N -4.058 -1.202 8.201 -11.202 0.182 0.611 H6 F5Z 40 F5Z H7 H7 H 0 1 N N N -3.091 -1.621 6.747 -11.302 1.426 -0.658 H7 F5Z 41 F5Z H8 H8 H 0 1 N N N -3.446 -2.877 7.981 -11.292 -0.298 -1.101 H8 F5Z 42 F5Z H9 H9 H 0 1 N N N -1.023 -3.302 8.229 -9.349 2.485 0.111 H9 F5Z 43 F5Z H10 H10 H 0 1 N N N -0.643 -2.026 7.022 -9.079 1.298 1.409 H10 F5Z 44 F5Z H11 H11 H 0 1 N N N 0.201 -1.948 9.971 -7.174 1.881 -0.904 H11 F5Z 45 F5Z H12 H12 H 0 1 N N N 1.258 -2.489 8.623 -6.958 2.408 0.783 H12 F5Z 46 F5Z H13 H13 H 0 1 N N N 0.995 -0.152 7.551 -6.885 0.056 1.527 H13 F5Z 47 F5Z H14 H14 H 0 1 N N N 1.630 0.050 10.572 -5.055 0.502 -0.874 H14 F5Z 48 F5Z H15 H15 H 0 1 N N N 2.813 -0.608 9.390 -4.788 1.201 0.741 H15 F5Z 49 F5Z H16 H16 H 0 1 N N N 1.886 2.210 9.857 -4.714 -1.079 1.714 H16 F5Z 50 F5Z H17 H17 H 0 1 N N N 2.294 1.726 8.176 -4.981 -1.777 0.099 H17 F5Z 51 F5Z H18 H18 H 0 1 N N N 4.589 0.941 9.554 -2.885 -0.723 -0.703 H18 F5Z 52 F5Z H19 H19 H 0 1 N N N 4.382 2.540 8.761 -2.618 -0.025 0.912 H19 F5Z 53 F5Z H20 H20 H 0 1 N N N 2.866 2.058 11.228 -2.543 -2.304 1.886 H20 F5Z 54 F5Z H21 H21 H 0 1 N N N 4.651 2.105 11.425 -2.810 -3.003 0.271 H21 F5Z 55 F5Z H22 H22 H 0 1 N N N 1.598 3.979 11.514 -1.073 -2.911 -1.425 H22 F5Z 56 F5Z H23 H23 H 0 1 N N N 1.524 6.271 12.406 1.345 -2.791 -1.877 H23 F5Z 57 F5Z H24 H24 H 0 1 N N N 5.861 4.260 11.169 -0.432 -1.246 2.448 H24 F5Z 58 F5Z H25 H25 H 0 1 N N N 5.796 6.599 11.953 1.986 -1.126 1.997 H25 F5Z 59 F5Z H26 H26 H 0 1 N N N 4.921 7.449 14.619 4.101 -0.376 -1.946 H26 F5Z 60 F5Z H27 H27 H 0 1 N N N 4.791 5.443 14.496 1.668 0.399 -2.035 H27 F5Z 61 F5Z H28 H28 H 0 1 N N N 4.686 3.083 14.867 -0.216 1.959 -2.320 H28 F5Z 62 F5Z H29 H29 H 0 1 N N N 3.112 2.236 16.634 -0.329 4.006 -0.963 H29 F5Z 63 F5Z H30 H30 H 0 1 N N N 0.809 5.887 18.196 3.383 4.037 1.778 H30 F5Z 64 F5Z H31 H31 H 0 1 N N N 0.697 8.324 17.770 5.275 2.549 2.117 H31 F5Z 65 F5Z H32 H32 H 0 1 N N N 2.935 10.107 15.361 6.053 0.182 1.966 H32 F5Z 66 F5Z H33 H33 H 0 1 N N N 1.213 10.060 15.868 5.594 -0.794 0.550 H33 F5Z 67 F5Z H34 H34 H 0 1 N N N 1.708 10.496 18.075 7.243 1.772 0.447 H34 F5Z 68 F5Z H35 H35 H 0 1 N N N 3.930 10.537 19.118 8.062 -1.152 0.135 H35 F5Z 69 F5Z H36 H36 H 0 1 N N N 3.439 8.917 18.517 9.127 0.255 -0.099 H36 F5Z 70 F5Z H37 H37 H 0 1 N N N 4.631 9.894 17.594 8.465 -0.102 1.515 H37 F5Z 71 F5Z H38 H38 H 0 1 N N N 3.130 12.510 18.323 5.946 1.404 -1.596 H38 F5Z 72 F5Z H39 H39 H 0 1 N N N 3.750 12.276 16.654 7.653 1.007 -1.912 H39 F5Z 73 F5Z H40 H40 H 0 1 N N N 2.010 12.631 16.924 6.468 -0.297 -1.658 H40 F5Z 74 # 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 F5Z CAC NBH SING N N 1 F5Z CAV NBH SING N N 2 F5Z CAV CAT SING N N 3 F5Z NBH CAU SING N N 4 F5Z CAU CAS SING N N 5 F5Z CBG CAT SING N N 6 F5Z CBG CAS SING N N 7 F5Z CBG CAR SING N N 8 F5Z CAP CAO SING N N 9 F5Z CAP CAR SING N N 10 F5Z CAO CAQ SING N N 11 F5Z CAQ CAZ SING N N 12 F5Z CAZ CAH DOUB Y N 13 F5Z CAZ CAI SING Y N 14 F5Z CAH CAJ SING Y N 15 F5Z CAI CAK DOUB Y N 16 F5Z CAJ CBB DOUB Y N 17 F5Z CAK CBB SING Y N 18 F5Z CBB SBI SING N N 19 F5Z OAD SBI DOUB N N 20 F5Z SBI OAE DOUB N N 21 F5Z SBI NAY SING N N 22 F5Z NAY CBC SING N N 23 F5Z CAM CAF DOUB Y N 24 F5Z CAM CBE SING Y N 25 F5Z CAF CAG SING Y N 26 F5Z CBC CBE DOUB Y N 27 F5Z CBC CBA SING Y N 28 F5Z CBE CBD SING Y N 29 F5Z CAW CBA SING N N 30 F5Z CAW CBF SING N N 31 F5Z CBA CAL DOUB Y N 32 F5Z CAG NAX DOUB Y N 33 F5Z CBD NAX SING Y N 34 F5Z CBD CAN DOUB Y N 35 F5Z CAL CAN SING Y N 36 F5Z CAA CBF SING N N 37 F5Z CBF CAB SING N N 38 F5Z CAS H1 SING N N 39 F5Z CAS H2 SING N N 40 F5Z CAU H3 SING N N 41 F5Z CAU H4 SING N N 42 F5Z CAC H6 SING N N 43 F5Z CAC H7 SING N N 44 F5Z CAC H8 SING N N 45 F5Z CAV H9 SING N N 46 F5Z CAV H10 SING N N 47 F5Z CAT H11 SING N N 48 F5Z CAT H12 SING N N 49 F5Z CBG H13 SING N N 50 F5Z CAR H14 SING N N 51 F5Z CAR H15 SING N N 52 F5Z CAP H16 SING N N 53 F5Z CAP H17 SING N N 54 F5Z CAO H18 SING N N 55 F5Z CAO H19 SING N N 56 F5Z CAQ H20 SING N N 57 F5Z CAQ H21 SING N N 58 F5Z CAI H22 SING N N 59 F5Z CAK H23 SING N N 60 F5Z CAH H24 SING N N 61 F5Z CAJ H25 SING N N 62 F5Z NAY H26 SING N N 63 F5Z CAM H27 SING N N 64 F5Z CAF H28 SING N N 65 F5Z CAG H29 SING N N 66 F5Z CAN H30 SING N N 67 F5Z CAL H31 SING N N 68 F5Z CAW H32 SING N N 69 F5Z CAW H33 SING N N 70 F5Z CBF H34 SING N N 71 F5Z CAB H35 SING N N 72 F5Z CAB H36 SING N N 73 F5Z CAB H37 SING N N 74 F5Z CAA H38 SING N N 75 F5Z CAA H39 SING N N 76 F5Z CAA H40 SING N N 77 # 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 F5Z InChI InChI 1.03 "InChI=1S/C29H39N3O2S/c1-22(2)21-25-12-15-28-27(9-6-18-30-28)29(25)31-35(33,34)26-13-10-23(11-14-26)7-4-5-8-24-16-19-32(3)20-17-24/h6,9-15,18,22,24,31H,4-5,7-8,16-17,19-21H2,1-3H3" F5Z InChIKey InChI 1.03 ZEJRJRISLHICJV-UHFFFAOYSA-N F5Z SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3" F5Z SMILES CACTVS 3.385 "CC(C)Cc1ccc2ncccc2c1N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3" F5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cccn2" F5Z SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Cc1ccc2c(c1NS(=O)(=O)c3ccc(cc3)CCCCC4CCN(CC4)C)cccn2" # 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 F5Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-(1-methylpiperidin-4-yl)butyl]-~{N}-[6-(2-methylpropyl)quinolin-5-yl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F5Z "Create component" 2018-06-01 EBI F5Z "Initial release" 2018-09-26 RCSB #