data_3QQ # _chem_comp.id 3QQ _chem_comp.name "N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 F N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-08 _chem_comp.pdbx_modified_date 2014-11-07 _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 498.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QQ _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 4WLB _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 3QQ C4 C1 C 0 1 N N N -17.637 -11.391 -23.602 -3.907 1.812 0.981 C4 3QQ 1 3QQ C6 C2 C 0 1 N N N -15.991 -12.364 -21.982 -3.554 -0.695 1.150 C6 3QQ 2 3QQ C11 C3 C 0 1 Y N N -12.610 -12.368 -23.616 -7.241 -1.504 1.201 C11 3QQ 3 3QQ C7 C4 C 0 1 Y N N -14.753 -11.867 -22.675 -4.892 -1.285 0.789 C7 3QQ 4 3QQ C8 C5 C 0 1 Y N N -14.589 -10.531 -22.992 -4.999 -2.149 -0.285 C8 3QQ 5 3QQ C9 C6 C 0 1 Y N N -13.432 -10.112 -23.626 -6.228 -2.683 -0.624 C9 3QQ 6 3QQ C10 C7 C 0 1 Y N N -12.444 -11.035 -23.941 -7.349 -2.365 0.123 C10 3QQ 7 3QQ C12 C8 C 0 1 Y N N -13.766 -12.782 -22.982 -6.013 -0.963 1.531 C12 3QQ 8 3QQ C3 C9 C 0 1 N N N -18.841 -12.690 -25.378 -5.972 3.195 1.240 C3 3QQ 9 3QQ C1 C10 C 0 1 N N N -19.404 -13.020 -22.968 -5.455 2.121 -0.956 C1 3QQ 10 3QQ C2 C11 C 0 1 N N N -18.276 -12.733 -23.960 -5.372 1.961 0.563 C2 3QQ 11 3QQ N5 N1 N 0 1 N N N -17.133 -11.486 -22.218 -3.366 0.567 0.430 N5 3QQ 12 3QQ F13 F1 F 0 1 N N N -11.303 -10.637 -24.546 -8.549 -2.896 -0.201 F13 3QQ 13 3QQ S14 S1 S 0 1 N N N -17.654 -10.436 -21.036 -2.544 0.586 -1.007 S14 3QQ 14 3QQ O15 O1 O 0 1 N N N -16.493 -9.921 -20.378 -2.636 -0.727 -1.540 O15 3QQ 15 3QQ O16 O2 O 0 1 N N N -18.635 -9.601 -21.630 -2.985 1.742 -1.707 O16 3QQ 16 3QQ C17 C12 C 0 1 Y N N -18.521 -11.306 -19.768 -0.843 0.852 -0.631 C17 3QQ 17 3QQ C18 C13 C 0 1 Y N N -17.834 -11.671 -18.620 0.001 -0.227 -0.401 C18 3QQ 18 3QQ C19 C14 C 0 1 Y N N -18.510 -12.348 -17.633 1.329 0.024 -0.109 C19 3QQ 19 3QQ C20 C15 C 0 1 Y N N -19.867 -12.618 -17.792 1.773 1.342 -0.056 C20 3QQ 20 3QQ N21 N2 N 0 1 Y N N -20.503 -12.239 -18.899 0.936 2.344 -0.281 N21 3QQ 21 3QQ C22 C16 C 0 1 Y N N -19.872 -11.594 -19.876 -0.335 2.133 -0.567 C22 3QQ 22 3QQ N23 N3 N 0 1 N N N -20.556 -13.294 -16.787 3.105 1.610 0.236 N23 3QQ 23 3QQ C24 C17 C 0 1 N N N -22.027 -13.267 -16.802 4.036 0.506 0.486 C24 3QQ 24 3QQ C25 C18 C 0 1 N N N -22.566 -14.452 -17.614 4.583 -0.011 -0.846 C25 3QQ 25 3QQ C26 C19 C 0 1 N N N -22.226 -15.793 -16.952 5.529 -1.187 -0.582 C26 3QQ 26 3QQ N27 N4 N 0 1 N N N -22.499 -15.845 -15.509 6.563 -0.758 0.369 N27 3QQ 27 3QQ C28 C20 C 0 1 N N N -22.294 -14.647 -14.672 6.146 -0.162 1.645 C28 3QQ 28 3QQ C29 C21 C 0 1 N N N -22.598 -13.319 -15.383 5.193 1.003 1.357 C29 3QQ 29 3QQ S30 S2 S 0 1 N N N -22.892 -17.313 -14.805 8.169 -0.944 0.009 S30 3QQ 30 3QQ O31 O3 O 0 1 N N N -23.547 -17.057 -13.571 8.804 -1.030 1.277 O31 3QQ 31 3QQ O32 O4 O 0 1 N N N -23.485 -18.124 -15.800 8.200 -2.034 -0.902 O32 3QQ 32 3QQ C33 C22 C 0 1 N N N -21.276 -18.003 -14.381 8.627 0.599 -0.828 C33 3QQ 33 3QQ H1 H1 H 0 1 N N N -16.805 -11.177 -24.289 -3.333 2.658 0.600 H1 3QQ 34 3QQ H2 H2 H 0 1 N N N -18.386 -10.589 -23.673 -3.840 1.788 2.068 H2 3QQ 35 3QQ H3 H3 H 0 1 N N N -16.231 -13.369 -22.359 -3.516 -0.509 2.223 H3 3QQ 36 3QQ H4 H4 H 0 1 N N N -15.798 -12.414 -20.900 -2.763 -1.391 0.873 H4 3QQ 37 3QQ H5 H5 H 0 1 N N N -11.838 -13.084 -23.857 -8.116 -1.252 1.781 H5 3QQ 38 3QQ H6 H6 H 0 1 N N N -15.361 -9.817 -22.746 -4.123 -2.400 -0.865 H6 3QQ 39 3QQ H7 H7 H 0 1 N N N -13.298 -9.070 -23.875 -6.311 -3.358 -1.463 H7 3QQ 40 3QQ H8 H8 H 0 1 N N N -13.897 -13.823 -22.726 -5.928 -0.288 2.370 H8 3QQ 41 3QQ H9 H9 H 0 1 N N N -19.297 -13.661 -25.621 -5.416 4.082 0.937 H9 3QQ 42 3QQ H10 H10 H 0 1 N N N -19.604 -11.900 -25.445 -7.015 3.301 0.943 H10 3QQ 43 3QQ H11 H11 H 0 1 N N N -18.030 -12.478 -26.090 -5.912 3.082 2.322 H11 3QQ 44 3QQ H12 H12 H 0 1 N N N -18.996 -13.051 -21.947 -5.028 1.242 -1.438 H12 3QQ 45 3QQ H13 H13 H 0 1 N N N -20.163 -12.226 -23.036 -6.499 2.227 -1.253 H13 3QQ 46 3QQ H14 H14 H 0 1 N N N -19.865 -13.989 -23.208 -4.899 3.008 -1.259 H14 3QQ 47 3QQ H15 H15 H 0 1 N N N -17.519 -13.528 -23.892 -5.928 1.074 0.867 H15 3QQ 48 3QQ H16 H16 H 0 1 N N N -16.788 -11.428 -18.504 -0.371 -1.240 -0.449 H16 3QQ 49 3QQ H17 H17 H 0 1 N N N -17.993 -12.668 -16.741 2.013 -0.791 0.075 H17 3QQ 50 3QQ H18 H18 H 0 1 N N N -20.416 -11.293 -20.759 -0.987 2.975 -0.749 H18 3QQ 51 3QQ H19 H19 H 0 1 N N N -20.278 -14.254 -16.833 3.418 2.527 0.275 H19 3QQ 52 3QQ H20 H20 H 0 1 N N N -22.367 -12.336 -17.280 3.513 -0.299 1.002 H20 3QQ 53 3QQ H21 H21 H 0 1 N N N -22.121 -14.427 -18.619 3.756 -0.343 -1.474 H21 3QQ 54 3QQ H22 H22 H 0 1 N N N -23.659 -14.361 -17.695 5.126 0.787 -1.351 H22 3QQ 55 3QQ H23 H23 H 0 1 N N N -22.819 -16.579 -17.443 4.967 -2.020 -0.160 H23 3QQ 56 3QQ H24 H24 H 0 1 N N N -21.155 -15.991 -17.107 5.997 -1.496 -1.517 H24 3QQ 57 3QQ H25 H25 H 0 1 N N N -22.950 -14.725 -13.792 5.634 -0.911 2.249 H25 3QQ 58 3QQ H26 H26 H 0 1 N N N -21.244 -14.630 -14.346 7.021 0.204 2.181 H26 3QQ 59 3QQ H27 H27 H 0 1 N N N -22.161 -12.497 -14.797 5.731 1.792 0.831 H27 3QQ 60 3QQ H28 H28 H 0 1 N N N -23.689 -13.190 -15.437 4.800 1.393 2.296 H28 3QQ 61 3QQ H29 H29 H 0 1 N N N -20.803 -17.381 -13.607 8.454 1.441 -0.158 H29 3QQ 62 3QQ H30 H30 H 0 1 N N N -21.403 -19.027 -14.001 9.681 0.563 -1.104 H30 3QQ 63 3QQ H31 H31 H 0 1 N N N -20.638 -18.021 -15.277 8.020 0.719 -1.726 H31 3QQ 64 # 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 3QQ C3 C2 SING N N 1 3QQ F13 C10 SING N N 2 3QQ C2 C4 SING N N 3 3QQ C2 C1 SING N N 4 3QQ C10 C9 DOUB Y N 5 3QQ C10 C11 SING Y N 6 3QQ C9 C8 SING Y N 7 3QQ C11 C12 DOUB Y N 8 3QQ C4 N5 SING N N 9 3QQ C8 C7 DOUB Y N 10 3QQ C12 C7 SING Y N 11 3QQ C7 C6 SING N N 12 3QQ N5 C6 SING N N 13 3QQ N5 S14 SING N N 14 3QQ O16 S14 DOUB N N 15 3QQ S14 O15 DOUB N N 16 3QQ S14 C17 SING N N 17 3QQ C22 C17 DOUB Y N 18 3QQ C22 N21 SING Y N 19 3QQ C17 C18 SING Y N 20 3QQ N21 C20 DOUB Y N 21 3QQ C18 C19 DOUB Y N 22 3QQ C20 C19 SING Y N 23 3QQ C20 N23 SING N N 24 3QQ C25 C26 SING N N 25 3QQ C25 C24 SING N N 26 3QQ C26 N27 SING N N 27 3QQ C24 N23 SING N N 28 3QQ C24 C29 SING N N 29 3QQ O32 S30 DOUB N N 30 3QQ N27 S30 SING N N 31 3QQ N27 C28 SING N N 32 3QQ C29 C28 SING N N 33 3QQ S30 C33 SING N N 34 3QQ S30 O31 DOUB N N 35 3QQ C4 H1 SING N N 36 3QQ C4 H2 SING N N 37 3QQ C6 H3 SING N N 38 3QQ C6 H4 SING N N 39 3QQ C11 H5 SING N N 40 3QQ C8 H6 SING N N 41 3QQ C9 H7 SING N N 42 3QQ C12 H8 SING N N 43 3QQ C3 H9 SING N N 44 3QQ C3 H10 SING N N 45 3QQ C3 H11 SING N N 46 3QQ C1 H12 SING N N 47 3QQ C1 H13 SING N N 48 3QQ C1 H14 SING N N 49 3QQ C2 H15 SING N N 50 3QQ C18 H16 SING N N 51 3QQ C19 H17 SING N N 52 3QQ C22 H18 SING N N 53 3QQ N23 H19 SING N N 54 3QQ C24 H20 SING N N 55 3QQ C25 H21 SING N N 56 3QQ C25 H22 SING N N 57 3QQ C26 H23 SING N N 58 3QQ C26 H24 SING N N 59 3QQ C28 H25 SING N N 60 3QQ C28 H26 SING N N 61 3QQ C29 H27 SING N N 62 3QQ C29 H28 SING N N 63 3QQ C33 H29 SING N N 64 3QQ C33 H30 SING N N 65 3QQ C33 H31 SING N N 66 # 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 3QQ SMILES ACDLabs 12.01 "O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)CC(C)C)CC3)C" 3QQ InChI InChI 1.03 "InChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)" 3QQ InChIKey InChI 1.03 AUXZRHVPMQIECB-UHFFFAOYSA-N 3QQ SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2" 3QQ SMILES CACTVS 3.385 "CC(C)CN(Cc1ccc(F)cc1)[S](=O)(=O)c2ccc(NC3CCN(CC3)[S](C)(=O)=O)nc2" 3QQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C" 3QQ SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CN(Cc1ccc(cc1)F)S(=O)(=O)c2ccc(nc2)NC3CCN(CC3)S(=O)(=O)C" # 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 3QQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide" 3QQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3QQ "Create component" 2014-10-08 RCSB 3QQ "Initial release" 2014-11-12 RCSB #