data_QN1 # _chem_comp.id QN1 _chem_comp.name "4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H31 F6 N5 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 783.760 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QN1 _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 2QNN _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 QN1 N1 N1 N 0 1 N N N 5.465 -14.795 -15.711 1.342 6.712 1.876 N1 QN1 1 QN1 C8 C8 C 0 1 N N N 6.687 -14.480 -15.226 1.682 5.844 0.904 C8 QN1 2 QN1 C6 C6 C 0 1 Y N N 7.703 -15.587 -15.166 0.676 4.902 0.368 C6 QN1 3 QN1 C2 C2 C 0 1 Y N N 8.919 -15.336 -14.512 1.025 4.001 -0.639 C2 QN1 4 QN1 C18 C18 C 0 1 Y N N 9.870 -16.358 -14.434 0.082 3.125 -1.134 C18 QN1 5 QN1 C27 C27 C 0 1 Y N N 9.559 -17.618 -14.924 -1.209 3.138 -0.635 C27 QN1 6 QN1 C20 C20 C 0 1 Y N N 8.365 -17.891 -15.618 -1.561 4.029 0.363 C20 QN1 7 QN1 C5 C5 C 0 1 Y N N 7.434 -16.852 -15.702 -0.626 4.906 0.872 C5 QN1 8 QN1 S9 S9 S 0 1 N N N 10.712 -18.905 -14.796 -2.408 2.016 -1.273 S9 QN1 9 QN1 O40 O40 O 0 1 N N N 11.078 -18.959 -13.384 -3.662 2.678 -1.190 O40 QN1 10 QN1 O11 O11 O 0 1 N N N 10.095 -20.077 -15.422 -1.875 1.508 -2.489 O11 QN1 11 QN1 N32 N32 N 0 1 N N N 12.146 -18.545 -15.662 -2.486 0.734 -0.227 N32 QN1 12 QN1 C33 C33 C 0 1 N N N 13.374 -18.247 -14.917 -3.303 0.828 0.985 C33 QN1 13 QN1 C34 C34 C 0 1 Y N N 14.173 -19.553 -14.658 -4.629 0.150 0.751 C34 QN1 14 QN1 C38 C38 C 0 1 Y N N 15.520 -19.624 -15.074 -5.673 0.854 0.180 C38 QN1 15 QN1 C39 C39 C 0 1 Y N N 16.297 -20.769 -14.845 -6.889 0.232 -0.035 C39 QN1 16 QN1 C37 C37 C 0 1 Y N N 15.706 -21.897 -14.237 -7.061 -1.093 0.319 C37 QN1 17 QN1 C10 C10 C 0 1 N N N 16.562 -23.142 -13.974 -8.386 -1.770 0.085 C10 QN1 18 QN1 F6 F6 F 0 1 N N N 16.065 -24.271 -14.529 -8.581 -2.761 1.053 F6 QN1 19 QN1 F5 F5 F 0 1 N N N 17.831 -22.920 -14.437 -9.414 -0.825 0.171 F5 QN1 20 QN1 F4 F4 F 0 1 N N N 16.689 -23.294 -12.631 -8.394 -2.353 -1.187 F4 QN1 21 QN1 C36 C36 C 0 1 Y N N 14.373 -21.836 -13.825 -6.016 -1.796 0.889 C36 QN1 22 QN1 C35 C35 C 0 1 Y N N 13.604 -20.682 -14.063 -4.799 -1.176 1.101 C35 QN1 23 QN1 C24 C24 C 0 1 N N S 12.020 -18.695 -17.122 -1.737 -0.492 -0.513 C24 QN1 24 QN1 C25 C25 C 0 1 N N N 12.782 -17.602 -17.896 -2.093 -1.020 -1.915 C25 QN1 25 QN1 N22 N22 N 0 1 N N N 14.130 -18.167 -18.200 -0.851 -0.991 -2.717 N22 QN1 26 QN1 C21 C21 C 0 1 N N N 14.050 -19.620 -18.223 0.264 -1.081 -1.741 C21 QN1 27 QN1 C23 C23 C 0 1 N N S 12.726 -20.029 -17.539 -0.221 -0.196 -0.563 C23 QN1 28 QN1 N28 N28 N 0 1 N N N 11.944 -20.845 -18.443 0.430 -0.594 0.687 N28 QN1 29 QN1 C7 C7 C 0 1 N N N 11.465 -20.415 -19.745 1.135 0.403 1.496 C7 QN1 30 QN1 C12 C12 C 0 1 Y N N 10.187 -19.640 -19.840 2.541 0.568 0.977 C12 QN1 31 QN1 C14 C14 C 0 1 Y N N 10.135 -18.643 -20.818 3.583 -0.113 1.578 C14 QN1 32 QN1 C30 C30 C 0 1 Y N N 8.973 -17.915 -21.001 4.872 0.038 1.102 C30 QN1 33 QN1 C31 C31 C 0 1 Y N N 7.879 -18.121 -20.180 5.119 0.870 0.026 C31 QN1 34 QN1 C11 C11 C 0 1 N N N 6.621 -17.257 -20.429 6.524 1.035 -0.492 C11 QN1 35 QN1 F3 F3 F 0 1 N N N 7.057 -16.021 -20.873 6.672 2.314 -1.040 F3 QN1 36 QN1 F2 F2 F 0 1 N N N 5.984 -17.830 -21.472 7.432 0.871 0.560 F2 QN1 37 QN1 F1 F1 F 0 1 N N N 5.909 -17.062 -19.322 6.774 0.074 -1.477 F1 QN1 38 QN1 C29 C29 C 0 1 Y N N 7.946 -19.088 -19.175 4.076 1.550 -0.575 C29 QN1 39 QN1 C13 C13 C 0 1 Y N N 9.103 -19.828 -18.986 2.786 1.395 -0.102 C13 QN1 40 QN1 S8 S8 S 0 1 N N N 11.753 -22.455 -18.080 0.369 -2.172 1.186 S8 QN1 41 QN1 C26 C26 C 0 1 Y N N 13.254 -23.146 -18.723 1.882 -2.932 0.701 C26 QN1 42 QN1 C17 C17 C 0 1 Y N N 13.333 -23.413 -20.092 1.994 -3.503 -0.555 C17 QN1 43 QN1 C1 C1 C 0 1 Y N N 14.512 -23.952 -20.635 3.176 -4.100 -0.942 C1 QN1 44 QN1 C4 C4 C 0 1 Y N N 15.561 -24.239 -19.768 4.261 -4.126 -0.064 C4 QN1 45 QN1 C9 C9 C 0 1 N N N 16.853 -24.789 -20.368 5.531 -4.763 -0.472 C9 QN1 46 QN1 O1 O1 O 0 1 N N N 17.147 -24.469 -21.511 5.633 -5.265 -1.574 O1 QN1 47 QN1 N2 N2 N 0 1 N N N 17.664 -25.597 -19.698 6.577 -4.787 0.378 N2 QN1 48 QN1 C3 C3 C 0 1 Y N N 15.481 -23.947 -18.413 4.141 -3.548 1.201 C3 QN1 49 QN1 C19 C19 C 0 1 Y N N 14.305 -23.412 -17.835 2.955 -2.950 1.574 C19 QN1 50 QN1 O41 O41 O 0 1 N N N 10.658 -22.963 -18.891 0.372 -2.144 2.607 O41 QN1 51 QN1 O10 O10 O 0 1 N N N 11.731 -22.669 -16.641 -0.656 -2.795 0.424 O10 QN1 52 QN1 O2 O2 O 0 1 N N N 6.975 -13.356 -14.840 2.816 5.834 0.467 O2 QN1 53 QN1 HN11 1HN1 H 0 0 N N N 5.475 -15.766 -15.951 0.436 6.720 2.225 HN11 QN1 54 QN1 HN12 2HN1 H 0 0 N N N 4.691 -14.170 -15.811 2.003 7.327 2.230 HN12 QN1 55 QN1 H2 H2 H 0 1 N N N 9.117 -14.368 -14.076 2.032 3.990 -1.030 H2 QN1 56 QN1 H18 H18 H 0 1 N N N 10.839 -16.168 -13.996 0.351 2.427 -1.914 H18 QN1 57 QN1 H20 H20 H 0 1 N N N 8.177 -18.857 -16.064 -2.570 4.034 0.749 H20 QN1 58 QN1 H5 H5 H 0 1 N N N 6.487 -17.029 -16.191 -0.902 5.600 1.651 H5 QN1 59 QN1 H331 1H33 H 0 0 N N N 13.994 -17.553 -15.503 -2.786 0.338 1.811 H331 QN1 60 QN1 H332 2H33 H 0 0 N N N 13.108 -17.791 -13.952 -3.470 1.876 1.232 H332 QN1 61 QN1 H38 H38 H 0 1 N N N 15.962 -18.778 -15.580 -5.539 1.889 -0.097 H38 QN1 62 QN1 H39 H39 H 0 1 N N N 17.338 -20.787 -15.131 -7.705 0.782 -0.481 H39 QN1 63 QN1 H36 H36 H 0 1 N N N 13.929 -22.681 -13.320 -6.150 -2.832 1.166 H36 QN1 64 QN1 H35 H35 H 0 1 N N N 12.561 -20.669 -13.782 -3.982 -1.727 1.542 H35 QN1 65 QN1 H24 H24 H 0 1 N N N 10.946 -18.652 -17.354 -1.950 -1.249 0.242 H24 QN1 66 QN1 H251 1H25 H 0 0 N N N 12.874 -16.690 -17.287 -2.465 -2.042 -1.843 H251 QN1 67 QN1 H252 2H25 H 0 0 N N N 12.250 -17.322 -18.817 -2.849 -0.382 -2.372 H252 QN1 68 QN1 HN22 HN22 H 0 0 N N N 14.779 -17.879 -17.496 -0.790 -0.142 -3.259 HN22 QN1 69 QN1 H211 1H21 H 0 0 N N N 14.066 -19.982 -19.261 0.407 -2.111 -1.413 H211 QN1 70 QN1 H212 2H21 H 0 0 N N N 14.908 -20.060 -17.694 1.184 -0.682 -2.169 H212 QN1 71 QN1 H23 H23 H 0 1 N N N 12.877 -20.648 -16.642 -0.042 0.858 -0.774 H23 QN1 72 QN1 H71 1H7 H 0 1 N N N 11.315 -21.331 -20.336 0.611 1.357 1.435 H71 QN1 73 QN1 H72 2H7 H 0 1 N N N 12.232 -19.705 -20.089 1.168 0.072 2.534 H72 QN1 74 QN1 H14 H14 H 0 1 N N N 11.001 -18.441 -21.430 3.391 -0.763 2.419 H14 QN1 75 QN1 H30 H30 H 0 1 N N N 8.920 -17.180 -21.791 5.687 -0.493 1.572 H30 QN1 76 QN1 H29 H29 H 0 1 N N N 7.090 -19.261 -18.540 4.269 2.200 -1.416 H29 QN1 77 QN1 H13 H13 H 0 1 N N N 9.163 -20.546 -18.181 1.971 1.923 -0.574 H13 QN1 78 QN1 H17 H17 H 0 1 N N N 12.489 -23.205 -20.733 1.154 -3.483 -1.233 H17 QN1 79 QN1 H1 H1 H 0 1 N N N 14.601 -24.138 -21.695 3.262 -4.545 -1.921 H1 QN1 80 QN1 HN21 1HN2 H 0 0 N N N 18.446 -25.835 -20.275 6.496 -4.386 1.258 HN21 QN1 81 QN1 HN2A 2HN2 H 0 0 N N N 17.517 -25.918 -18.762 7.410 -5.205 0.111 HN2A QN1 82 QN1 H3 H3 H 0 1 N N N 16.339 -24.133 -17.784 4.977 -3.565 1.885 H3 QN1 83 QN1 H19 H19 H 0 1 N N N 14.223 -23.221 -16.775 2.863 -2.499 2.550 H19 QN1 84 # 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 QN1 O1 C9 DOUB N N 1 QN1 F2 C11 SING N N 2 QN1 C30 C14 DOUB Y N 3 QN1 C30 C31 SING Y N 4 QN1 F3 C11 SING N N 5 QN1 C14 C12 SING Y N 6 QN1 C1 C17 DOUB Y N 7 QN1 C1 C4 SING Y N 8 QN1 C11 C31 SING N N 9 QN1 C11 F1 SING N N 10 QN1 C9 C4 SING N N 11 QN1 C9 N2 SING N N 12 QN1 C31 C29 DOUB Y N 13 QN1 C17 C26 SING Y N 14 QN1 C12 C7 SING N N 15 QN1 C12 C13 DOUB Y N 16 QN1 C4 C3 DOUB Y N 17 QN1 C7 N28 SING N N 18 QN1 C29 C13 SING Y N 19 QN1 O41 S8 DOUB N N 20 QN1 C26 S8 SING N N 21 QN1 C26 C19 DOUB Y N 22 QN1 N28 S8 SING N N 23 QN1 N28 C23 SING N N 24 QN1 C3 C19 SING Y N 25 QN1 C21 N22 SING N N 26 QN1 C21 C23 SING N N 27 QN1 N22 C25 SING N N 28 QN1 S8 O10 DOUB N N 29 QN1 C25 C24 SING N N 30 QN1 C23 C24 SING N N 31 QN1 C24 N32 SING N N 32 QN1 N1 C8 SING N N 33 QN1 C5 C20 DOUB Y N 34 QN1 C5 C6 SING Y N 35 QN1 N32 C33 SING N N 36 QN1 N32 S9 SING N N 37 QN1 C20 C27 SING Y N 38 QN1 O11 S9 DOUB N N 39 QN1 C8 C6 SING N N 40 QN1 C8 O2 DOUB N N 41 QN1 C6 C2 DOUB Y N 42 QN1 C38 C39 DOUB Y N 43 QN1 C38 C34 SING Y N 44 QN1 C27 S9 SING N N 45 QN1 C27 C18 DOUB Y N 46 QN1 C33 C34 SING N N 47 QN1 C39 C37 SING Y N 48 QN1 S9 O40 DOUB N N 49 QN1 C34 C35 DOUB Y N 50 QN1 F6 C10 SING N N 51 QN1 C2 C18 SING Y N 52 QN1 F5 C10 SING N N 53 QN1 C37 C10 SING N N 54 QN1 C37 C36 DOUB Y N 55 QN1 C35 C36 SING Y N 56 QN1 C10 F4 SING N N 57 QN1 N1 HN11 SING N N 58 QN1 N1 HN12 SING N N 59 QN1 C2 H2 SING N N 60 QN1 C18 H18 SING N N 61 QN1 C20 H20 SING N N 62 QN1 C5 H5 SING N N 63 QN1 C33 H331 SING N N 64 QN1 C33 H332 SING N N 65 QN1 C38 H38 SING N N 66 QN1 C39 H39 SING N N 67 QN1 C36 H36 SING N N 68 QN1 C35 H35 SING N N 69 QN1 C24 H24 SING N N 70 QN1 C25 H251 SING N N 71 QN1 C25 H252 SING N N 72 QN1 N22 HN22 SING N N 73 QN1 C21 H211 SING N N 74 QN1 C21 H212 SING N N 75 QN1 C23 H23 SING N N 76 QN1 C7 H71 SING N N 77 QN1 C7 H72 SING N N 78 QN1 C14 H14 SING N N 79 QN1 C30 H30 SING N N 80 QN1 C29 H29 SING N N 81 QN1 C13 H13 SING N N 82 QN1 C17 H17 SING N N 83 QN1 C1 H1 SING N N 84 QN1 N2 HN21 SING N N 85 QN1 N2 HN2A SING N N 86 QN1 C3 H3 SING N N 87 QN1 C19 H19 SING N N 88 # 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 QN1 SMILES ACDLabs 10.04 "O=S(=O)(N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)c5ccc(C(=O)N)cc5" QN1 SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O" QN1 SMILES CACTVS 3.341 "NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3N(Cc4ccc(cc4)C(F)(F)F)[S](=O)(=O)c5ccc(cc5)C(N)=O" QN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN([C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F" QN1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN(C2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N)C(F)(F)F" QN1 InChI InChI 1.03 "InChI=1S/C34H31F6N5O6S2/c35-33(36,37)25-9-1-21(2-10-25)19-44(52(48,49)27-13-5-23(6-14-27)31(41)46)29-17-43-18-30(29)45(20-22-3-11-26(12-4-22)34(38,39)40)53(50,51)28-15-7-24(8-16-28)32(42)47/h1-16,29-30,43H,17-20H2,(H2,41,46)(H2,42,47)/t29-,30-/m0/s1" QN1 InChIKey InChI 1.03 QVMBQAVVCRRZFT-KYJUHHDHSA-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 QN1 "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis{[4-(trifluoromethyl)benzyl]sulfamoyl}]dibenzamide" QN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[(3S,4S)-4-[(4-aminocarbonylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QN1 "Create component" 2007-08-03 RCSB QN1 "Modify aromatic_flag" 2011-06-04 RCSB QN1 "Modify descriptor" 2011-06-04 RCSB #