data_2NQ # _chem_comp.id 2NQ _chem_comp.name "N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 Cl F N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 498.957 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NQ _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 3S2A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 2NQ N1 N1 N 0 1 Y N N 26.626 12.458 22.499 0.590 -2.700 0.056 N1 2NQ 1 2NQ N2 N2 N 0 1 Y N N 19.228 12.916 24.333 -4.106 3.323 -1.157 N2 2NQ 2 2NQ C1 C1 C 0 1 Y N N 24.542 13.315 20.927 1.178 -0.321 -1.184 C1 2NQ 3 2NQ C2 C2 C 0 1 Y N N 25.826 13.258 20.398 2.144 -1.310 -1.045 C2 2NQ 4 2NQ C3 C3 C 0 1 Y N N 25.664 16.298 19.163 4.316 0.821 0.216 C3 2NQ 5 2NQ C4 C4 C 0 1 Y N N 26.877 16.555 19.795 3.304 1.486 0.883 C4 2NQ 6 2NQ C5 C5 C 0 1 Y N N 27.036 17.739 20.509 3.459 1.824 2.214 C5 2NQ 7 2NQ C6 C6 C 0 1 Y N N 24.768 18.389 19.933 5.641 0.831 2.210 C6 2NQ 8 2NQ C7 C7 C 0 1 Y N N 22.629 11.950 23.610 -0.895 1.678 -1.426 C7 2NQ 9 2NQ C8 C8 C 0 1 Y N N 20.466 12.956 23.815 -3.148 2.396 -1.044 C8 2NQ 10 2NQ C9 C9 C 0 1 Y N N 22.174 14.023 22.477 -2.430 0.193 -0.291 C9 2NQ 11 2NQ C10 C10 C 0 1 Y N N 19.961 15.044 22.696 -4.736 0.936 0.096 C10 2NQ 12 2NQ C11 C11 C 0 1 N N N 21.645 16.745 21.821 -5.031 -1.378 -0.224 C11 2NQ 13 2NQ C12 C12 C 0 1 N N N 21.635 18.259 21.567 -5.337 -2.679 0.522 C12 2NQ 14 2NQ C13 C13 C 0 1 N N N 19.184 16.768 21.048 -6.375 -0.164 1.380 C13 2NQ 15 2NQ O1 O1 O 0 1 N N N 20.693 18.582 20.532 -6.603 -2.560 1.178 O1 2NQ 16 2NQ C14 C14 C 0 1 N N N 19.349 18.292 20.970 -6.668 -1.477 2.110 C14 2NQ 17 2NQ N3 N3 N 0 1 N N N 20.265 16.161 21.870 -5.062 -0.256 0.725 N3 2NQ 18 2NQ C15 C15 C 0 1 Y N N 20.875 14.015 22.986 -3.432 1.162 -0.409 C15 2NQ 19 2NQ C16 C16 C 0 1 Y N N 18.685 14.948 23.257 -5.675 1.944 -0.057 C16 2NQ 20 2NQ C17 C17 C 0 1 Y N N 18.349 13.873 24.078 -5.318 3.125 -0.692 C17 2NQ 21 2NQ C18 C18 C 0 1 Y N N 21.343 11.929 24.130 -1.856 2.629 -1.549 C18 2NQ 22 2NQ C19 C19 C 0 1 Y N N 23.053 12.995 22.793 -1.169 0.453 -0.798 C19 2NQ 23 2NQ C20 C20 C 0 1 Y N N 24.340 12.958 22.265 -0.100 -0.569 -0.677 C20 2NQ 24 2NQ C21 C21 C 0 1 Y N N 25.415 12.511 23.029 -0.356 -1.789 -0.055 C21 2NQ 25 2NQ C22 C22 C 0 1 Y N N 26.860 12.813 21.218 1.807 -2.502 -0.411 C22 2NQ 26 2NQ CL1 CL1 CL 0 0 N N N 28.459 12.716 20.563 3.006 -3.746 -0.232 CL1 2NQ 27 2NQ N4 N4 N 0 1 N N N 26.109 13.581 19.129 3.438 -1.111 -1.537 N4 2NQ 28 2NQ S1 S1 S 0 1 N N N 25.486 14.840 18.284 4.120 0.397 -1.483 S1 2NQ 29 2NQ O2 O2 O 0 1 N N N 24.045 14.568 17.970 3.153 1.294 -2.012 O2 2NQ 30 2NQ O3 O3 O 0 1 N N N 26.262 15.003 17.010 5.430 0.264 -2.017 O3 2NQ 31 2NQ C23 C23 C 0 1 Y N N 25.979 18.650 20.573 4.628 1.497 2.879 C23 2NQ 32 2NQ F1 F1 F 0 1 N N N 26.127 19.789 21.268 4.781 1.827 4.180 F1 2NQ 33 2NQ C24 C24 C 0 1 Y N N 24.610 17.206 19.217 5.484 0.494 0.879 C24 2NQ 34 2NQ H1 H1 H 0 1 N N N 23.711 13.631 20.314 1.409 0.614 -1.671 H1 2NQ 35 2NQ H2 H2 H 0 1 N N N 27.687 15.843 19.732 2.392 1.742 0.363 H2 2NQ 36 2NQ H3 H3 H 0 1 N N N 27.969 17.952 21.010 2.668 2.344 2.734 H3 2NQ 37 2NQ H4 H4 H 0 1 N N N 23.958 19.100 19.993 6.554 0.575 2.728 H4 2NQ 38 2NQ H5 H5 H 0 1 N N N 23.311 11.145 23.842 0.094 1.867 -1.816 H5 2NQ 39 2NQ H6 H6 H 0 1 N N N 22.497 14.830 21.836 -2.638 -0.750 0.192 H6 2NQ 40 2NQ H7 H7 H 0 1 N N N 22.137 16.557 22.787 -4.042 -1.443 -0.679 H7 2NQ 41 2NQ H8 H8 H 0 1 N N N 22.200 16.259 21.005 -5.779 -1.218 -1.001 H8 2NQ 42 2NQ H9 H9 H 0 1 N N N 21.349 18.780 22.493 -5.372 -3.506 -0.188 H9 2NQ 43 2NQ H10 H10 H 0 1 N N N 22.640 18.581 21.256 -4.559 -2.867 1.262 H10 2NQ 44 2NQ H11 H11 H 0 1 N N N 19.229 16.350 20.032 -7.144 0.015 0.629 H11 2NQ 45 2NQ H12 H12 H 0 1 N N N 18.211 16.536 21.506 -6.367 0.658 2.096 H12 2NQ 46 2NQ H13 H13 H 0 1 N N N 19.175 18.738 21.961 -5.929 -1.630 2.897 H13 2NQ 47 2NQ H14 H14 H 0 1 N N N 18.625 18.710 20.255 -7.664 -1.435 2.549 H14 2NQ 48 2NQ H15 H15 H 0 1 N N N 17.952 15.714 23.052 -6.680 1.810 0.314 H15 2NQ 49 2NQ H16 H16 H 0 1 N N N 17.361 13.820 24.511 -6.057 3.904 -0.805 H16 2NQ 50 2NQ H17 H17 H 0 1 N N N 21.028 11.121 24.774 -1.628 3.567 -2.035 H17 2NQ 51 2NQ H18 H18 H 0 1 N N N 25.260 12.208 24.054 -1.340 -1.990 0.340 H18 2NQ 52 2NQ H19 H19 H 0 1 N N N 27.094 13.753 19.134 3.935 -1.856 -1.909 H19 2NQ 53 2NQ H20 H20 H 0 1 N N N 23.681 16.995 18.709 6.274 -0.026 0.357 H20 2NQ 54 # 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 2NQ N1 C21 SING Y N 1 2NQ C1 C20 SING Y N 2 2NQ C1 H1 SING N N 3 2NQ C2 C1 DOUB Y N 4 2NQ C2 C22 SING Y N 5 2NQ C3 C24 DOUB Y N 6 2NQ C3 C4 SING Y N 7 2NQ C4 C5 DOUB Y N 8 2NQ C4 H2 SING N N 9 2NQ C5 C23 SING Y N 10 2NQ C5 H3 SING N N 11 2NQ C6 C23 DOUB Y N 12 2NQ C6 H4 SING N N 13 2NQ C7 C18 DOUB Y N 14 2NQ C7 H5 SING N N 15 2NQ C8 C18 SING Y N 16 2NQ C8 N2 DOUB Y N 17 2NQ C9 C19 DOUB Y N 18 2NQ C9 C15 SING Y N 19 2NQ C9 H6 SING N N 20 2NQ C10 C15 DOUB Y N 21 2NQ C10 C16 SING Y N 22 2NQ C11 N3 SING N N 23 2NQ C11 H7 SING N N 24 2NQ C11 H8 SING N N 25 2NQ C12 C11 SING N N 26 2NQ C12 H9 SING N N 27 2NQ C12 H10 SING N N 28 2NQ C13 N3 SING N N 29 2NQ C13 H11 SING N N 30 2NQ C13 H12 SING N N 31 2NQ O1 C14 SING N N 32 2NQ O1 C12 SING N N 33 2NQ C14 C13 SING N N 34 2NQ C14 H13 SING N N 35 2NQ C14 H14 SING N N 36 2NQ N3 C10 SING N N 37 2NQ C15 C8 SING Y N 38 2NQ C16 C17 DOUB Y N 39 2NQ C16 H15 SING N N 40 2NQ C17 N2 SING Y N 41 2NQ C17 H16 SING N N 42 2NQ C18 H17 SING N N 43 2NQ C19 C7 SING Y N 44 2NQ C20 C19 SING Y N 45 2NQ C20 C21 DOUB Y N 46 2NQ C21 H18 SING N N 47 2NQ C22 N1 DOUB Y N 48 2NQ CL1 C22 SING N N 49 2NQ N4 C2 SING N N 50 2NQ N4 H19 SING N N 51 2NQ S1 N4 SING N N 52 2NQ S1 C3 SING N N 53 2NQ O2 S1 DOUB N N 54 2NQ O3 S1 DOUB N N 55 2NQ C23 F1 SING N N 56 2NQ C24 C6 SING Y N 57 2NQ C24 H20 SING N N 58 # 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 2NQ SMILES ACDLabs 12.01 "Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3c(ccnc3cc4)N5CCOCC5" 2NQ SMILES_CANONICAL CACTVS 3.370 "Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3" 2NQ SMILES CACTVS 3.370 "Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc4nccc(N5CCOCC5)c4c3" 2NQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1F)S(=O)(=O)Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5" 2NQ SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1F)S(=O)(=O)Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5" 2NQ InChI InChI 1.03 "InChI=1S/C24H20ClFN4O3S/c25-24-22(29-34(31,32)19-4-2-18(26)3-5-19)14-17(15-28-24)16-1-6-21-20(13-16)23(7-8-27-21)30-9-11-33-12-10-30/h1-8,13-15,29H,9-12H2" 2NQ InChIKey InChI 1.03 RTARVPHTCQRSDW-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 2NQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide" 2NQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[2-chloranyl-5-(4-morpholin-4-ylquinolin-6-yl)pyridin-3-yl]-4-fluoranyl-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 2NQ "Create component" 2011-05-19 RCSB 2NQ "Modify aromatic_flag" 2011-06-04 RCSB 2NQ "Modify descriptor" 2011-06-04 RCSB #