data_PQ7 # _chem_comp.id PQ7 _chem_comp.name "4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H42 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2016-02-01 _chem_comp.pdbx_modified_date 2016-09-16 _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 506.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PQ7 _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 5FUT _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 PQ7 CAA CAA C 0 1 N N N 9.056 -18.796 4.586 -7.513 -2.327 0.131 CAA PQ7 1 PQ7 NAB NAB N 1 1 Y N N 9.164 -18.340 6.006 -8.638 -1.391 0.075 NAB PQ7 2 PQ7 CAC CAC C 0 1 Y N N 8.486 -19.009 7.049 -9.129 -1.048 -1.101 CAC PQ7 3 PQ7 CAD CAD C 0 1 Y N N 8.554 -18.638 8.391 -10.188 -0.169 -1.196 CAD PQ7 4 PQ7 CAE CAE C 0 1 Y N N 9.252 -17.506 8.841 -10.739 0.356 -0.028 CAE PQ7 5 PQ7 CAF CAF C 0 1 Y N N 9.896 -16.772 7.782 -10.192 -0.033 1.195 CAF PQ7 6 PQ7 CAG CAG C 0 1 Y N N 9.879 -17.142 6.422 -9.136 -0.920 1.204 CAG PQ7 7 PQ7 NAH NAH N 0 1 N N N 9.290 -17.136 10.169 -11.808 1.246 -0.080 NAH PQ7 8 PQ7 NAI NAI N 1 1 Y N N 16.263 -23.596 2.589 7.214 1.457 -0.064 NAI PQ7 9 PQ7 CAJ CAJ C 0 1 Y N N 15.726 -24.603 3.489 7.708 0.981 -1.191 CAJ PQ7 10 PQ7 CAK CAK C 0 1 Y N N 15.193 -24.270 4.727 8.771 0.102 -1.182 CAK PQ7 11 PQ7 CAL CAL C 0 1 Y N N 15.142 -22.944 5.116 9.322 -0.282 0.041 CAL PQ7 12 PQ7 CAM CAM C 0 1 Y N N 15.664 -21.929 4.258 8.770 0.245 1.208 CAM PQ7 13 PQ7 CAN CAN C 0 1 Y N N 16.209 -22.242 3.006 7.708 1.119 1.113 CAN PQ7 14 PQ7 NAO NAO N 0 1 N N N 14.687 -22.623 6.331 10.394 -1.167 0.094 NAO PQ7 15 PQ7 CAP CAP C 0 1 N N N 14.831 -21.249 6.798 11.314 -0.820 1.199 CAP PQ7 16 PQ7 CAQ CAQ C 0 1 N N N 14.513 -21.219 8.176 12.738 -1.166 0.727 CAQ PQ7 17 PQ7 CAR CAR C 0 1 N N N 9.811 -15.826 10.503 -12.368 1.642 -1.375 CAR PQ7 18 PQ7 CAS CAS C 0 1 N N N 8.851 -18.011 11.367 -12.373 1.786 1.159 CAS PQ7 19 PQ7 CAT CAT C 0 1 N N N 14.294 -23.530 7.495 11.207 -1.094 -1.147 CAT PQ7 20 PQ7 CAU CAU C 0 1 N N N 13.774 -22.558 8.407 12.568 -1.696 -0.716 CAU PQ7 21 PQ7 CAV CAV C 0 1 N N N 16.838 -24.009 1.216 6.089 2.393 -0.120 CAV PQ7 22 PQ7 CAW CAW C 0 1 Y N N 15.727 -24.609 0.837 4.793 1.625 -0.078 CAW PQ7 23 PQ7 CAX CAX C 0 1 Y N N 15.563 -26.005 0.855 4.197 1.341 1.137 CAX PQ7 24 PQ7 CAY CAY C 0 1 Y N N 14.292 -26.463 0.584 3.009 0.636 1.176 CAY PQ7 25 PQ7 CAZ CAZ C 0 1 Y N N 13.324 -25.481 0.328 2.416 0.214 -0.000 CAZ PQ7 26 PQ7 CBA CBA C 0 1 Y N N 13.492 -24.112 0.392 3.013 0.498 -1.215 CBA PQ7 27 PQ7 CBB CBB C 0 1 Y N N 14.723 -23.666 0.659 4.198 1.208 -1.254 CBB PQ7 28 PQ7 CBC CBC C 0 1 N N N 12.067 -25.811 0.169 1.121 -0.554 0.042 CBC PQ7 29 PQ7 CBD CBD C 0 1 N N N 11.632 -25.653 1.706 -0.054 0.423 -0.016 CBD PQ7 30 PQ7 CBE CBE C 0 1 N N N 11.068 -24.251 2.066 -1.370 -0.357 0.027 CBE PQ7 31 PQ7 CBF CBF C 0 1 N N N 11.242 -23.938 3.567 -2.545 0.621 -0.031 CBF PQ7 32 PQ7 CBG CBG C 0 1 Y N N 10.713 -22.645 3.824 -3.841 -0.148 0.011 CBG PQ7 33 PQ7 CBH CBH C 0 1 Y N N 9.450 -22.249 3.349 -4.437 -0.432 1.225 CBH PQ7 34 PQ7 CBI CBI C 0 1 Y N N 8.924 -20.987 3.620 -5.625 -1.138 1.264 CBI PQ7 35 PQ7 CBJ CBJ C 0 1 Y N N 9.651 -20.064 4.392 -6.217 -1.559 0.089 CBJ PQ7 36 PQ7 CBK CBK C 0 1 Y N N 10.901 -20.462 4.885 -5.621 -1.275 -1.126 CBK PQ7 37 PQ7 CBL CBL C 0 1 Y N N 11.435 -21.724 4.615 -4.436 -0.565 -1.165 CBL PQ7 38 PQ7 HAA HAA H 0 1 N N N 7.992 -18.857 4.312 -7.564 -2.903 1.055 HAA PQ7 39 PQ7 HAAA HAAA H 0 0 N N N 9.560 -18.064 3.938 -7.561 -3.005 -0.722 HAAA PQ7 40 PQ7 HAC HAC H 0 1 N N N 7.876 -19.862 6.790 -8.695 -1.459 -2.000 HAC PQ7 41 PQ7 HAD HAD H 0 1 N N N 8.045 -19.251 9.120 -10.584 0.108 -2.162 HAD PQ7 42 PQ7 HAF HAF H 0 1 N N N 10.431 -15.873 8.050 -10.591 0.352 2.121 HAF PQ7 43 PQ7 HAG HAG H 0 1 N N N 10.395 -16.538 5.690 -8.708 -1.230 2.145 HAG PQ7 44 PQ7 HAJ HAJ H 0 1 N N N 15.742 -25.640 3.186 7.275 1.283 -2.133 HAJ PQ7 45 PQ7 HAK HAK H 0 1 N N N 14.820 -25.043 5.383 9.170 -0.285 -2.108 HAK PQ7 46 PQ7 HAM HAM H 0 1 N N N 15.638 -20.899 4.581 9.169 -0.028 2.174 HAM PQ7 47 PQ7 HAN HAN H 0 1 N N N 16.585 -21.459 2.364 7.274 1.531 2.011 HAN PQ7 48 PQ7 HAP HAP H 0 1 N N N 15.866 -20.910 6.647 11.244 0.245 1.420 HAP PQ7 49 PQ7 HAPA HAPA H 0 0 N N N 14.145 -20.592 6.242 11.065 -1.403 2.086 HAPA PQ7 50 PQ7 HAQ HAQ H 0 1 N N N 15.425 -21.163 8.789 13.365 -0.274 0.731 HAQ PQ7 51 PQ7 HAQA HAQA H 0 0 N N N 13.861 -20.365 8.410 13.172 -1.936 1.364 HAQA PQ7 52 PQ7 HAR HAR H 0 1 N N N 9.775 -15.683 11.593 -12.735 0.759 -1.897 HAR PQ7 53 PQ7 HARA HARA H 0 0 N N N 10.852 -15.747 10.158 -13.192 2.339 -1.216 HARA PQ7 54 PQ7 HARB HARB H 0 0 N N N 9.202 -15.053 10.012 -11.595 2.124 -1.973 HARB PQ7 55 PQ7 HAS HAS H 0 1 N N N 8.995 -17.451 12.303 -11.855 2.708 1.422 HAS PQ7 56 PQ7 HASA HASA H 0 0 N N N 7.789 -18.276 11.258 -13.433 1.994 1.015 HASA PQ7 57 PQ7 HASB HASB H 0 0 N N N 9.457 -18.929 11.392 -12.251 1.059 1.961 HASB PQ7 58 PQ7 HAT HAT H 0 1 N N N 13.529 -24.263 7.200 10.756 -1.693 -1.939 HAT PQ7 59 PQ7 HATA HATA H 0 0 N N N 15.164 -24.057 7.913 11.328 -0.059 -1.467 HATA PQ7 60 PQ7 HAU HAU H 0 1 N N N 13.935 -22.897 9.441 13.371 -1.332 -1.357 HAU PQ7 61 PQ7 HAUA HAUA H 0 0 N N N 12.697 -22.422 8.229 12.529 -2.785 -0.724 HAUA PQ7 62 PQ7 HAV HAV H 0 1 N N N 17.107 -23.151 0.582 6.137 3.071 0.732 HAV PQ7 63 PQ7 HAVA HAVA H 0 0 N N N 17.697 -24.692 1.292 6.140 2.968 -1.045 HAVA PQ7 64 PQ7 HAX HAX H 0 1 N N N 16.382 -26.676 1.068 4.660 1.671 2.055 HAX PQ7 65 PQ7 HAY HAY H 0 1 N N N 14.055 -27.517 0.570 2.543 0.414 2.125 HAY PQ7 66 PQ7 HBA HBA H 0 1 N N N 12.667 -23.433 0.234 2.550 0.168 -2.133 HBA PQ7 67 PQ7 HBB HBB H 0 1 N N N 14.930 -22.609 0.734 4.662 1.433 -2.203 HBB PQ7 68 PQ7 HBC HBC H 0 1 N N N 11.530 -25.117 -0.495 1.072 -1.232 -0.810 HBC PQ7 69 PQ7 HBCA HBCA H 0 0 N N N 11.945 -26.840 -0.200 1.070 -1.130 0.967 HBCA PQ7 70 PQ7 HBD HBD H 0 1 N N N 10.858 -26.403 1.924 -0.006 1.101 0.836 HBD PQ7 71 PQ7 HBDA HBDA H 0 0 N N N 12.514 -25.842 2.336 -0.003 0.998 -0.941 HBDA PQ7 72 PQ7 HBE HBE H 0 1 N N N 11.602 -23.490 1.478 -1.418 -1.035 -0.826 HBE PQ7 73 PQ7 HBEA HBEA H 0 0 N N N 9.997 -24.222 1.817 -1.421 -0.932 0.951 HBEA PQ7 74 PQ7 HBF HBF H 0 1 N N N 10.702 -24.685 4.167 -2.497 1.298 0.821 HBF PQ7 75 PQ7 HBFA HBFA H 0 0 N N N 12.310 -23.960 3.829 -2.494 1.196 -0.956 HBFA PQ7 76 PQ7 HBH HBH H 0 1 N N N 8.871 -22.943 2.757 -3.974 -0.103 2.144 HBH PQ7 77 PQ7 HBI HBI H 0 1 N N N 7.952 -20.717 3.235 -6.090 -1.360 2.213 HBI PQ7 78 PQ7 HBK HBK H 0 1 N N N 11.468 -19.772 5.492 -6.084 -1.604 -2.045 HBK PQ7 79 PQ7 HBL HBL H 0 1 N N N 12.402 -21.996 5.012 -3.972 -0.339 -2.114 HBL PQ7 80 # 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 PQ7 CAA NAB SING N N 1 PQ7 CAA CBJ SING N N 2 PQ7 NAB CAC DOUB Y N 3 PQ7 NAB CAG SING Y N 4 PQ7 CAC CAD SING Y N 5 PQ7 CAD CAE DOUB Y N 6 PQ7 CAE CAF SING Y N 7 PQ7 CAE NAH SING N N 8 PQ7 CAF CAG DOUB Y N 9 PQ7 NAH CAR SING N N 10 PQ7 NAH CAS SING N N 11 PQ7 NAI CAJ DOUB Y N 12 PQ7 NAI CAN SING Y N 13 PQ7 NAI CAV SING N N 14 PQ7 CAJ CAK SING Y N 15 PQ7 CAK CAL DOUB Y N 16 PQ7 CAL CAM SING Y N 17 PQ7 CAL NAO SING N N 18 PQ7 CAM CAN DOUB Y N 19 PQ7 NAO CAP SING N N 20 PQ7 NAO CAT SING N N 21 PQ7 CAP CAQ SING N N 22 PQ7 CAQ CAU SING N N 23 PQ7 CAT CAU SING N N 24 PQ7 CAV CAW SING N N 25 PQ7 CAW CAX DOUB Y N 26 PQ7 CAW CBB SING Y N 27 PQ7 CAX CAY SING Y N 28 PQ7 CAY CAZ DOUB Y N 29 PQ7 CAZ CBA SING Y N 30 PQ7 CAZ CBC SING N N 31 PQ7 CBA CBB DOUB Y N 32 PQ7 CBC CBD SING N N 33 PQ7 CBD CBE SING N N 34 PQ7 CBE CBF SING N N 35 PQ7 CBF CBG SING N N 36 PQ7 CBG CBH DOUB Y N 37 PQ7 CBG CBL SING Y N 38 PQ7 CBH CBI SING Y N 39 PQ7 CBI CBJ DOUB Y N 40 PQ7 CBJ CBK SING Y N 41 PQ7 CBK CBL DOUB Y N 42 PQ7 CAA HAA SING N N 43 PQ7 CAA HAAA SING N N 44 PQ7 CAC HAC SING N N 45 PQ7 CAD HAD SING N N 46 PQ7 CAF HAF SING N N 47 PQ7 CAG HAG SING N N 48 PQ7 CAJ HAJ SING N N 49 PQ7 CAK HAK SING N N 50 PQ7 CAM HAM SING N N 51 PQ7 CAN HAN SING N N 52 PQ7 CAP HAP SING N N 53 PQ7 CAP HAPA SING N N 54 PQ7 CAQ HAQ SING N N 55 PQ7 CAQ HAQA SING N N 56 PQ7 CAR HAR SING N N 57 PQ7 CAR HARA SING N N 58 PQ7 CAR HARB SING N N 59 PQ7 CAS HAS SING N N 60 PQ7 CAS HASA SING N N 61 PQ7 CAS HASB SING N N 62 PQ7 CAT HAT SING N N 63 PQ7 CAT HATA SING N N 64 PQ7 CAU HAU SING N N 65 PQ7 CAU HAUA SING N N 66 PQ7 CAV HAV SING N N 67 PQ7 CAV HAVA SING N N 68 PQ7 CAX HAX SING N N 69 PQ7 CAY HAY SING N N 70 PQ7 CBA HBA SING N N 71 PQ7 CBB HBB SING N N 72 PQ7 CBC HBC SING N N 73 PQ7 CBC HBCA SING N N 74 PQ7 CBD HBD SING N N 75 PQ7 CBD HBDA SING N N 76 PQ7 CBE HBE SING N N 77 PQ7 CBE HBEA SING N N 78 PQ7 CBF HBF SING N N 79 PQ7 CBF HBFA SING N N 80 PQ7 CBH HBH SING N N 81 PQ7 CBI HBI SING N N 82 PQ7 CBK HBK SING N N 83 PQ7 CBL HBL SING N N 84 # 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 PQ7 SMILES ACDLabs 12.01 "C([n+]1ccc(cc1)N(C)C)c5ccc(CCCCc4ccc(C[n+]2ccc(cc2)N3CCCC3)cc4)cc5" PQ7 InChI InChI 1.03 "InChI=1S/C34H42N4/c1-35(2)33-17-23-36(24-18-33)27-31-13-9-29(10-14-31)7-3-4-8-30-11-15-32(16-12-30)28-37-25-19-34(20-26-37)38-21-5-6-22-38/h9-20,23-26H,3-8,21-22,27-28H2,1-2H3/q+2" PQ7 InChIKey InChI 1.03 OXXBKOUHROTSGV-UHFFFAOYSA-N PQ7 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3)cc2)cc1" PQ7 SMILES CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3)cc2)cc1" PQ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N5CCCC5" PQ7 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N5CCCC5" # 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 PQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium" PQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,N-dimethyl-1-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]pyridin-1-ium-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PQ7 "Create component" 2016-02-01 EBI PQ7 "Initial release" 2016-09-21 RCSB #