data_QMQ # _chem_comp.id QMQ _chem_comp.name "1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-02-06 _chem_comp.pdbx_modified_date 2014-09-05 _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 492.638 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QMQ _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 3ZM9 _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 QMQ CAA CAA C 0 1 N N N 6.083 -25.533 -31.182 11.645 0.036 2.458 CAA QMQ 1 QMQ NBI NBI N 0 1 N N N 6.735 -24.848 -30.052 11.159 0.715 1.255 NBI QMQ 2 QMQ CAB CAB C 0 1 N N N 6.168 -23.607 -29.497 11.773 1.975 0.826 CAB QMQ 3 QMQ CBE CBE C 0 1 Y N N 7.839 -25.389 -29.463 10.115 0.164 0.518 CBE QMQ 4 QMQ CAM CAM C 0 1 Y N N 8.392 -24.820 -28.298 9.518 -1.034 0.910 CAM QMQ 5 QMQ CAP CAP C 0 1 Y N N 9.533 -25.341 -27.672 8.485 -1.547 0.153 CAP QMQ 6 QMQ CAL CAL C 0 1 Y N N 8.472 -26.513 -30.004 9.634 0.798 -0.627 CAL QMQ 7 QMQ CAO CAO C 0 1 Y N N 9.602 -27.063 -29.388 8.597 0.220 -1.329 CAO QMQ 8 QMQ NBK NBK N 1 1 Y N N 10.154 -26.493 -28.231 8.062 -0.919 -0.928 NBK QMQ 9 QMQ CAW CAW C 0 1 N N N 11.345 -27.114 -27.577 6.962 -1.499 -1.703 CAW QMQ 10 QMQ CBD CBD C 0 1 Y N N 10.978 -27.575 -26.285 5.649 -0.974 -1.182 CBD QMQ 11 QMQ CAK CAK C 0 1 Y N N 11.846 -27.421 -25.200 5.107 0.181 -1.713 CAK QMQ 12 QMQ CAG CAG C 0 1 Y N N 11.458 -27.869 -23.926 3.902 0.663 -1.235 CAG QMQ 13 QMQ CAJ CAJ C 0 1 Y N N 9.722 -28.159 -26.059 4.984 -1.651 -0.177 CAJ QMQ 14 QMQ CAF CAF C 0 1 Y N N 9.329 -28.597 -24.795 3.780 -1.170 0.301 CAF QMQ 15 QMQ CBB CBB C 0 1 Y N N 10.201 -28.459 -23.711 3.240 -0.012 -0.226 CBB QMQ 16 QMQ CAU CAU C 0 1 N N N 9.802 -28.901 -22.428 1.927 0.513 0.295 CAU QMQ 17 QMQ CAS CAS C 0 1 N N N 9.429 -27.711 -21.507 0.778 -0.092 -0.514 CAS QMQ 18 QMQ CAR CAR C 0 1 N N N 8.240 -28.048 -20.566 -0.554 0.441 0.015 CAR QMQ 19 QMQ CAT CAT C 0 1 N N N 7.698 -26.764 -19.868 -1.703 -0.164 -0.794 CAT QMQ 20 QMQ CBA CBA C 0 1 Y N N 6.978 -27.050 -18.683 -3.016 0.361 -0.273 CBA QMQ 21 QMQ CAE CAE C 0 1 Y N N 7.613 -27.087 -17.434 -3.558 1.517 -0.803 CAE QMQ 22 QMQ CAI CAI C 0 1 Y N N 6.879 -27.375 -16.271 -4.762 1.999 -0.325 CAI QMQ 23 QMQ CAD CAD C 0 1 Y N N 5.607 -27.299 -18.738 -3.681 -0.316 0.732 CAD QMQ 24 QMQ CAH CAH C 0 1 Y N N 4.873 -27.604 -17.583 -4.886 0.165 1.210 CAH QMQ 25 QMQ CBC CBC C 0 1 Y N N 5.506 -27.638 -16.343 -5.425 1.324 0.683 CBC QMQ 26 QMQ CAV CAV C 0 1 N N N 4.769 -27.922 -15.192 -6.738 1.849 1.205 CAV QMQ 27 QMQ N9 N9 N 0 1 Y N N 3.877 -26.734 -14.784 -7.838 1.271 0.430 N9 QMQ 28 QMQ C8 C8 C 0 1 Y N N 3.666 -25.547 -15.371 -8.451 1.838 -0.648 C8 QMQ 29 QMQ N7 N7 N 0 1 Y N N 2.798 -24.840 -14.639 -9.387 1.051 -1.092 N7 QMQ 30 QMQ C5 C5 C 0 1 Y N N 2.474 -25.589 -13.576 -9.433 -0.069 -0.331 C5 QMQ 31 QMQ C4 C4 C 0 1 Y N N 3.147 -26.753 -13.678 -8.436 0.056 0.651 C4 QMQ 32 QMQ N3 N3 N 0 1 Y N N 3.023 -27.707 -12.748 -8.270 -0.925 1.531 N3 QMQ 33 QMQ C2 C2 C 0 1 Y N N 2.199 -27.508 -11.640 -9.025 -2.003 1.485 C2 QMQ 34 QMQ N1 N1 N 0 1 Y N N 1.517 -26.295 -11.558 -9.971 -2.167 0.580 N1 QMQ 35 QMQ C6 C6 C 0 1 Y N N 1.669 -25.370 -12.517 -10.217 -1.235 -0.336 C6 QMQ 36 QMQ N6 N6 N 0 1 N N N 1.023 -24.196 -12.443 -11.210 -1.417 -1.282 N6 QMQ 37 QMQ HAA1 HAA1 H 0 0 N N N 6.657 -26.434 -31.446 11.088 0.391 3.326 HAA1 QMQ 38 QMQ HAA2 HAA2 H 0 0 N N N 5.061 -25.821 -30.896 11.503 -1.039 2.351 HAA2 QMQ 39 QMQ HAA3 HAA3 H 0 0 N N N 6.044 -24.856 -32.048 12.705 0.252 2.594 HAA3 QMQ 40 QMQ HAB1 HAB1 H 0 0 N N N 6.797 -23.256 -28.666 12.602 1.764 0.151 HAB1 QMQ 41 QMQ HAB2 HAB2 H 0 0 N N N 6.133 -22.837 -30.282 11.030 2.584 0.310 HAB2 QMQ 42 QMQ HAB3 HAB3 H 0 0 N N N 5.150 -23.802 -29.129 12.142 2.514 1.698 HAB3 QMQ 43 QMQ HAM HAM H 0 1 N N N 7.918 -23.949 -27.871 9.859 -1.553 1.793 HAM QMQ 44 QMQ HAL HAL H 0 1 N N N 8.085 -26.961 -30.907 10.067 1.730 -0.960 HAL QMQ 45 QMQ HAP HAP H 0 1 N N N 9.933 -24.877 -26.783 8.017 -2.474 0.448 HAP QMQ 46 QMQ HAO HAO H 0 1 N N N 10.059 -27.945 -29.812 8.219 0.703 -2.217 HAO QMQ 47 QMQ HAW1 HAW1 H 0 0 N N N 11.699 -27.961 -28.184 7.073 -1.224 -2.752 HAW1 QMQ 48 QMQ HAW2 HAW2 H 0 0 N N N 12.147 -26.367 -27.487 6.984 -2.584 -1.607 HAW2 QMQ 49 QMQ HAK HAK H 0 1 N N N 12.812 -26.959 -25.341 5.624 0.708 -2.501 HAK QMQ 50 QMQ HAJ HAJ H 0 1 N N N 9.040 -28.272 -26.889 5.405 -2.557 0.235 HAJ QMQ 51 QMQ HAG HAG H 0 1 N N N 12.139 -27.758 -23.096 3.479 1.566 -1.649 HAG QMQ 52 QMQ HAF HAF H 0 1 N N N 8.355 -29.041 -24.654 3.260 -1.699 1.086 HAF QMQ 53 QMQ HAU1 HAU1 H 0 0 N N N 8.927 -29.559 -22.533 1.817 0.238 1.344 HAU1 QMQ 54 QMQ HAU2 HAU2 H 0 0 N N N 10.630 -29.462 -21.970 1.906 1.599 0.200 HAU2 QMQ 55 QMQ HAS1 HAS1 H 0 0 N N N 10.304 -27.450 -20.893 0.889 0.183 -1.563 HAS1 QMQ 56 QMQ HAS2 HAS2 H 0 0 N N N 9.152 -26.851 -22.134 0.799 -1.177 -0.419 HAS2 QMQ 57 QMQ HAR1 HAR1 H 0 0 N N N 7.432 -28.504 -21.157 -0.665 0.166 1.064 HAR1 QMQ 58 QMQ HAR2 HAR2 H 0 0 N N N 8.579 -28.759 -19.798 -0.575 1.527 -0.080 HAR2 QMQ 59 QMQ HAT1 HAT1 H 0 0 N N N 8.549 -26.115 -19.615 -1.593 0.111 -1.844 HAT1 QMQ 60 QMQ HAT2 HAT2 H 0 0 N N N 7.031 -26.238 -20.567 -1.683 -1.249 -0.699 HAT2 QMQ 61 QMQ HAE HAE H 0 1 N N N 8.673 -26.893 -17.365 -3.040 2.044 -1.591 HAE QMQ 62 QMQ HAD HAD H 0 1 N N N 5.100 -27.256 -19.691 -3.260 -1.222 1.143 HAD QMQ 63 QMQ HAI HAI H 0 1 N N N 7.378 -27.394 -15.314 -5.185 2.902 -0.739 HAI QMQ 64 QMQ HAH HAH H 0 1 N N N 3.816 -27.813 -17.655 -5.405 -0.364 1.995 HAH QMQ 65 QMQ HAV1 HAV1 H 0 0 N N N 4.132 -28.798 -15.383 -6.848 1.574 2.254 HAV1 QMQ 66 QMQ HAV2 HAV2 H 0 0 N N N 5.464 -28.146 -14.369 -6.758 2.935 1.110 HAV2 QMQ 67 QMQ H8 H8 H 0 1 N N N 4.125 -25.214 -16.290 -8.198 2.799 -1.070 H8 QMQ 68 QMQ H2 H2 H 0 1 N N N 2.094 -28.264 -10.876 -8.863 -2.782 2.216 H2 QMQ 69 QMQ H61N H61N H 0 0 N N N 0.470 -24.171 -11.610 -11.372 -0.735 -1.953 H61N QMQ 70 QMQ H62N H62N H 0 0 N N N 1.689 -23.450 -12.423 -11.744 -2.227 -1.275 H62N QMQ 71 # 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 QMQ CAA NBI SING N N 1 QMQ NBI CAB SING N N 2 QMQ NBI CBE SING N N 3 QMQ CBE CAM DOUB Y N 4 QMQ CBE CAL SING Y N 5 QMQ CAM CAP SING Y N 6 QMQ CAP NBK DOUB Y N 7 QMQ CAL CAO DOUB Y N 8 QMQ CAO NBK SING Y N 9 QMQ NBK CAW SING N N 10 QMQ CAW CBD SING N N 11 QMQ CBD CAK SING Y N 12 QMQ CBD CAJ DOUB Y N 13 QMQ CAK CAG DOUB Y N 14 QMQ CAG CBB SING Y N 15 QMQ CAJ CAF SING Y N 16 QMQ CAF CBB DOUB Y N 17 QMQ CBB CAU SING N N 18 QMQ CAU CAS SING N N 19 QMQ CAS CAR SING N N 20 QMQ CAR CAT SING N N 21 QMQ CAT CBA SING N N 22 QMQ CBA CAE SING Y N 23 QMQ CBA CAD DOUB Y N 24 QMQ CAE CAI DOUB Y N 25 QMQ CAI CBC SING Y N 26 QMQ CAD CAH SING Y N 27 QMQ CAH CBC DOUB Y N 28 QMQ CBC CAV SING N N 29 QMQ CAV N9 SING N N 30 QMQ N9 C8 SING Y N 31 QMQ N9 C4 SING Y N 32 QMQ C8 N7 DOUB Y N 33 QMQ N7 C5 SING Y N 34 QMQ C5 C4 SING Y N 35 QMQ C5 C6 DOUB Y N 36 QMQ C4 N3 DOUB Y N 37 QMQ N3 C2 SING Y N 38 QMQ C2 N1 DOUB Y N 39 QMQ N1 C6 SING Y N 40 QMQ C6 N6 SING N N 41 QMQ CAA HAA1 SING N N 42 QMQ CAA HAA2 SING N N 43 QMQ CAA HAA3 SING N N 44 QMQ CAB HAB1 SING N N 45 QMQ CAB HAB2 SING N N 46 QMQ CAB HAB3 SING N N 47 QMQ CAM HAM SING N N 48 QMQ CAL HAL SING N N 49 QMQ CAP HAP SING N N 50 QMQ CAO HAO SING N N 51 QMQ CAW HAW1 SING N N 52 QMQ CAW HAW2 SING N N 53 QMQ CAK HAK SING N N 54 QMQ CAJ HAJ SING N N 55 QMQ CAG HAG SING N N 56 QMQ CAF HAF SING N N 57 QMQ CAU HAU1 SING N N 58 QMQ CAU HAU2 SING N N 59 QMQ CAS HAS1 SING N N 60 QMQ CAS HAS2 SING N N 61 QMQ CAR HAR1 SING N N 62 QMQ CAR HAR2 SING N N 63 QMQ CAT HAT1 SING N N 64 QMQ CAT HAT2 SING N N 65 QMQ CAE HAE SING N N 66 QMQ CAD HAD SING N N 67 QMQ CAI HAI SING N N 68 QMQ CAH HAH SING N N 69 QMQ CAV HAV1 SING N N 70 QMQ CAV HAV2 SING N N 71 QMQ C8 H8 SING N N 72 QMQ C2 H2 SING N N 73 QMQ N6 H61N SING N N 74 QMQ N6 H62N SING N N 75 # 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 QMQ SMILES ACDLabs 12.01 "n1c(c2ncn(c2nc1)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)N" QMQ InChI InChI 1.03 "InChI=1S/C30H34N7/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33)/q+1" QMQ InChIKey InChI 1.03 NKYSQEHAAOKBTL-UHFFFAOYSA-N QMQ SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1" QMQ SMILES CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1" QMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)Cn4cnc5c4ncnc5N" QMQ SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)Cn4cnc5c4ncnc5N" # 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 QMQ "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(4-{4-[(6-amino-9H-purin-9-yl)methyl]phenyl}butyl)benzyl]-4-(dimethylamino)pyridinium" QMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "9-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-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 QMQ "Create component" 2013-02-06 EBI QMQ "Initial release" 2013-02-22 RCSB QMQ "Modify descriptor" 2014-09-05 RCSB #