data_SN9 # _chem_comp.id SN9 _chem_comp.name "8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C30 H47 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SN8224 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-20 _chem_comp.pdbx_modified_date 2020-06-17 _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 509.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SN9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZPI _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 SN9 CAA CAA C 0 1 N N N 13.500 7.741 30.230 10.514 2.268 0.778 CAA SN9 1 SN9 OAY OAY O 0 1 N N N 13.462 6.526 29.432 9.134 2.494 0.484 OAY SN9 2 SN9 CBG CBG C 0 1 Y N N 14.385 6.542 28.404 8.551 1.271 0.369 CBG SN9 3 SN9 CAF CAF C 0 1 Y N N 15.115 7.705 28.083 9.308 0.123 0.537 CAF SN9 4 SN9 CAE CAE C 0 1 Y N N 16.039 7.681 27.034 8.725 -1.128 0.422 CAE SN9 5 SN9 CAR CAR C 0 1 Y N N 16.250 6.505 26.295 7.380 -1.243 0.134 CAR SN9 6 SN9 CBH CBH C 0 1 Y N N 15.532 5.337 26.610 6.611 -0.097 -0.038 CBH SN9 7 SN9 CBI CBI C 0 1 Y N N 14.605 5.367 27.675 7.191 1.170 0.088 CBI SN9 8 SN9 NBK NBK N 0 1 N N N 13.870 4.210 27.997 6.420 2.317 -0.078 NBK SN9 9 SN9 CAC CAC C 0 1 N N N 12.876 4.224 29.108 7.333 3.383 -0.511 CAC SN9 10 SN9 CAU CAU C 0 1 N N N 14.080 3.042 27.266 5.472 2.106 -1.171 CAU SN9 11 SN9 CAQ CAQ C 0 1 N N N 15.006 2.999 26.222 4.606 0.901 -0.916 CAQ SN9 12 SN9 CBF CBF C 0 1 N N N 15.721 4.140 25.863 5.165 -0.187 -0.361 CBF SN9 13 SN9 NAX NAX N 0 1 N N N 16.654 4.081 24.882 4.425 -1.341 -0.102 NAX SN9 14 SN9 CBC CBC C 0 1 N N N 16.676 3.128 23.911 3.000 -1.388 -0.436 CBC SN9 15 SN9 CAL CAL C 0 1 N N N 17.897 2.755 23.349 2.574 -2.841 -0.654 CAL SN9 16 SN9 CAN CAN C 0 1 N N N 17.952 1.824 22.300 1.085 -2.890 -1.003 CAN SN9 17 SN9 CAK CAK C 0 1 N N N 15.505 2.593 23.392 2.187 -0.786 0.712 CAK SN9 18 SN9 CAM CAM C 0 1 N N N 15.566 1.655 22.356 0.698 -0.835 0.363 CAM SN9 19 SN9 CBE CBE C 0 1 N N N 16.779 1.269 21.808 0.273 -2.288 0.145 CBE SN9 20 SN9 CAZ CAZ C 0 1 N N N 16.812 0.249 20.633 -1.194 -2.336 -0.199 CAZ SN9 21 SN9 OAD OAD O 0 1 N N N 17.863 -0.261 20.258 -1.553 -2.806 -1.258 OAD SN9 22 SN9 NAV NAV N 0 1 N N N 15.621 0.001 20.074 -2.106 -1.857 0.670 NAV SN9 23 SN9 CBA CBA C 0 1 N N N 15.458 -0.867 19.037 -3.531 -1.904 0.336 CBA SN9 24 SN9 CAH CAH C 0 1 N N N 16.516 -1.574 18.471 -4.357 -1.910 1.625 CAH SN9 25 SN9 CAJ CAJ C 0 1 N N N 16.266 -2.441 17.390 -5.846 -1.959 1.276 CAJ SN9 26 SN9 CAG CAG C 0 1 N N N 14.178 -1.048 18.524 -3.900 -0.677 -0.499 CAG SN9 27 SN9 CAI CAI C 0 1 N N N 13.925 -1.921 17.461 -5.389 -0.725 -0.848 CAI SN9 28 SN9 CBB CBB C 0 1 N N N 14.963 -2.592 16.865 -6.214 -0.732 0.440 CBB SN9 29 SN9 NAW NAW N 0 1 N N N 14.733 -3.489 15.888 -7.644 -0.778 0.105 NAW SN9 30 SN9 CBD CBD C 0 1 N N N 14.032 -3.211 14.783 -8.068 0.608 -0.130 CBD SN9 31 SN9 CAO CAO C 0 1 N N N 13.840 -4.220 13.836 -9.291 0.621 -1.052 CAO SN9 32 SN9 CAS CAS C 0 1 N N N 13.135 -3.968 12.667 -9.795 2.058 -1.199 CAS SN9 33 SN9 NBJ NBJ N 0 1 N N N 12.622 -2.685 12.427 -10.199 2.579 0.111 NBJ SN9 34 SN9 CAB CAB C 0 1 N N N 11.873 -2.404 11.180 -10.662 3.956 -0.107 CAB SN9 35 SN9 CAT CAT C 0 1 N N N 12.834 -1.662 13.371 -8.991 2.666 0.938 CAT SN9 36 SN9 CAP CAP C 0 1 N N N 13.538 -1.929 14.543 -8.443 1.263 1.203 CAP SN9 37 SN9 HAA1 1HAA H 0 0 N N N 12.755 7.728 31.059 11.026 3.225 0.880 HAA1 SN9 38 SN9 HAA2 2HAA H 0 0 N N N 14.527 7.936 30.615 10.600 1.709 1.710 HAA2 SN9 39 SN9 HAA3 3HAA H 0 0 N N N 13.374 8.645 29.590 10.969 1.697 -0.031 HAA3 SN9 40 SN9 HAF HAF H 0 1 N N N 14.962 8.636 28.654 10.362 0.204 0.760 HAF SN9 41 SN9 HAE HAE H 0 1 N N N 16.604 8.595 26.788 9.325 -2.016 0.558 HAE SN9 42 SN9 HAR HAR H 0 1 N N N 16.979 6.498 25.467 6.926 -2.219 0.042 HAR SN9 43 SN9 HAC1 1HAC H 0 0 N N N 12.294 3.307 29.363 6.765 4.165 -1.015 HAC1 SN9 44 SN9 HAC2 2HAC H 0 0 N N N 13.391 4.577 30.031 7.837 3.805 0.359 HAC2 SN9 45 SN9 HAC3 3HAC H 0 0 N N N 12.154 5.053 28.919 8.073 2.972 -1.196 HAC3 SN9 46 SN9 HAU HAU H 0 1 N N N 14.331 2.226 27.984 4.839 2.988 -1.270 HAU SN9 47 SN9 HAU1 1HAU H 0 0 N N N 13.095 2.702 26.868 6.025 1.959 -2.100 HAU1 SN9 48 SN9 HAQ HAQ H 0 1 N N N 15.174 2.055 25.676 3.558 0.911 -1.174 HAQ SN9 49 SN9 HAX HAX H 0 1 N N N 17.566 4.066 25.337 4.855 -2.113 0.299 HAX SN9 50 SN9 HBC HBC H 0 1 N N N 16.461 2.470 24.785 2.821 -0.816 -1.346 HBC SN9 51 SN9 HAL HAL H 0 1 N N N 18.561 2.394 24.169 2.753 -3.413 0.256 HAL SN9 52 SN9 HAL1 1HAL H 0 0 N N N 18.425 3.680 23.020 3.153 -3.270 -1.472 HAL1 SN9 53 SN9 HAN HAN H 0 1 N N N 18.511 2.281 21.450 0.783 -3.926 -1.159 HAN SN9 54 SN9 HAN1 1HAN H 0 0 N N N 18.638 0.996 22.597 0.907 -2.318 -1.914 HAN1 SN9 55 SN9 HAK HAK H 0 1 N N N 14.915 2.155 24.231 2.490 0.249 0.868 HAK SN9 56 SN9 HAK1 1HAK H 0 0 N N N 14.846 3.432 23.070 2.366 -1.358 1.623 HAK1 SN9 57 SN9 HAM HAM H 0 1 N N N 14.911 2.013 21.527 0.119 -0.406 1.181 HAM SN9 58 SN9 HAM1 1HAM H 0 0 N N N 15.031 0.736 22.691 0.519 -0.263 -0.547 HAM1 SN9 59 SN9 HBE HBE H 0 1 N N N 17.170 0.249 22.032 0.451 -2.860 1.055 HBE SN9 60 SN9 HAV HAV H 0 1 N N N 14.809 0.490 20.451 -1.818 -1.482 1.517 HAV SN9 61 SN9 HBA HBA H 0 1 N N N 16.514 -0.853 19.396 -3.741 -2.809 -0.234 HBA SN9 62 SN9 HAH HAH H 0 1 N N N 17.034 -2.147 19.276 -4.147 -1.006 2.195 HAH SN9 63 SN9 HAH1 1HAH H 0 0 N N N 17.310 -0.850 18.172 -4.094 -2.785 2.220 HAH1 SN9 64 SN9 HAJ HAJ H 0 1 N N N 16.649 -3.452 17.661 -6.434 -1.964 2.193 HAJ SN9 65 SN9 HAJ1 1HAJ H 0 0 N N N 16.946 -2.156 16.553 -6.056 -2.864 0.705 HAJ1 SN9 66 SN9 HAG HAG H 0 1 N N N 13.510 -1.337 19.369 -3.311 -0.672 -1.417 HAG SN9 67 SN9 HAG1 1HAG H 0 0 N N N 13.778 -0.045 18.244 -3.690 0.228 0.071 HAG1 SN9 68 SN9 HAI HAI H 0 1 N N N 13.165 -2.667 17.790 -5.651 0.149 -1.444 HAI SN9 69 SN9 HAI1 1HAI H 0 0 N N N 13.365 -1.365 16.673 -5.599 -1.630 -1.419 HAI1 SN9 70 SN9 HBB HBB H 0 1 N N N 15.016 -1.856 16.029 -6.004 0.173 1.011 HBB SN9 71 SN9 HAW HAW H 0 1 N N N 14.302 -4.305 16.322 -7.719 -1.259 -0.779 HAW SN9 72 SN9 HBD HBD H 0 1 N N N 13.167 -2.921 15.424 -7.254 1.165 -0.596 HBD SN9 73 SN9 HAO HAO H 0 1 N N N 13.368 -5.092 14.346 -10.078 0.002 -0.621 HAO SN9 74 SN9 HAO1 1HAO H 0 0 N N N 14.838 -4.633 13.559 -9.014 0.230 -2.031 HAO1 SN9 75 SN9 HAS HAS H 0 1 N N N 13.770 -4.264 11.800 -10.650 2.075 -1.876 HAS SN9 76 SN9 HAS1 1HAS H 0 0 N N N 12.300 -4.703 12.591 -8.999 2.681 -1.607 HAS1 SN9 77 SN9 HAB1 1HAB H 0 0 N N N 11.465 -1.384 10.989 -11.504 3.952 -0.799 HAB1 SN9 78 SN9 HAB2 2HAB H 0 0 N N N 12.511 -2.695 10.313 -10.975 4.389 0.843 HAB2 SN9 79 SN9 HAB3 3HAB H 0 0 N N N 11.037 -3.137 11.099 -9.850 4.550 -0.527 HAB3 SN9 80 SN9 HAT HAT H 0 1 N N N 11.845 -1.226 13.646 -9.234 3.146 1.886 HAT SN9 81 SN9 HAT1 1HAT H 0 0 N N N 13.322 -0.802 12.855 -8.237 3.257 0.417 HAT1 SN9 82 SN9 HAP HAP H 0 1 N N N 12.906 -1.626 15.411 -7.559 1.331 1.837 HAP SN9 83 SN9 HAP1 1HAP H 0 0 N N N 14.383 -1.205 14.619 -9.204 0.663 1.702 HAP1 SN9 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 SN9 CAA OAY SING N N 1 SN9 CAA HAA1 SING N N 2 SN9 CAA HAA2 SING N N 3 SN9 CAA HAA3 SING N N 4 SN9 OAY CBG SING N N 5 SN9 CBG CAF SING Y N 6 SN9 CBG CBI DOUB Y N 7 SN9 CAF CAE DOUB Y N 8 SN9 CAF HAF SING N N 9 SN9 CAE CAR SING Y N 10 SN9 CAE HAE SING N N 11 SN9 CAR CBH DOUB Y N 12 SN9 CAR HAR SING N N 13 SN9 CBH CBI SING Y N 14 SN9 CBH CBF SING N N 15 SN9 CBI NBK SING N N 16 SN9 NBK CAC SING N N 17 SN9 NBK CAU SING N N 18 SN9 CAC HAC1 SING N N 19 SN9 CAC HAC2 SING N N 20 SN9 CAC HAC3 SING N N 21 SN9 CAU CAQ SING N N 22 SN9 CAU HAU SING N N 23 SN9 CAU HAU1 SING N N 24 SN9 CAQ CBF DOUB N N 25 SN9 CAQ HAQ SING N N 26 SN9 CBF NAX SING N N 27 SN9 NAX CBC SING N N 28 SN9 NAX HAX SING N N 29 SN9 CBC CAL SING N N 30 SN9 CBC CAK SING N N 31 SN9 CBC HBC SING N N 32 SN9 CAL CAN SING N N 33 SN9 CAL HAL SING N N 34 SN9 CAL HAL1 SING N N 35 SN9 CAN CBE SING N N 36 SN9 CAN HAN SING N N 37 SN9 CAN HAN1 SING N N 38 SN9 CAK CAM SING N N 39 SN9 CAK HAK SING N N 40 SN9 CAK HAK1 SING N N 41 SN9 CAM CBE SING N N 42 SN9 CAM HAM SING N N 43 SN9 CAM HAM1 SING N N 44 SN9 CBE CAZ SING N N 45 SN9 CBE HBE SING N N 46 SN9 CAZ OAD DOUB N N 47 SN9 CAZ NAV SING N N 48 SN9 NAV CBA SING N N 49 SN9 NAV HAV SING N N 50 SN9 CBA CAH SING N N 51 SN9 CBA CAG SING N N 52 SN9 CBA HBA SING N N 53 SN9 CAH CAJ SING N N 54 SN9 CAH HAH SING N N 55 SN9 CAH HAH1 SING N N 56 SN9 CAJ CBB SING N N 57 SN9 CAJ HAJ SING N N 58 SN9 CAJ HAJ1 SING N N 59 SN9 CAG CAI SING N N 60 SN9 CAG HAG SING N N 61 SN9 CAG HAG1 SING N N 62 SN9 CAI CBB SING N N 63 SN9 CAI HAI SING N N 64 SN9 CAI HAI1 SING N N 65 SN9 CBB NAW SING N N 66 SN9 CBB HBB SING N N 67 SN9 NAW CBD SING N N 68 SN9 NAW HAW SING N N 69 SN9 CBD CAO SING N N 70 SN9 CBD CAP SING N N 71 SN9 CBD HBD SING N N 72 SN9 CAO CAS SING N N 73 SN9 CAO HAO SING N N 74 SN9 CAO HAO1 SING N N 75 SN9 CAS NBJ SING N N 76 SN9 CAS HAS SING N N 77 SN9 CAS HAS1 SING N N 78 SN9 NBJ CAB SING N N 79 SN9 NBJ CAT SING N N 80 SN9 CAB HAB1 SING N N 81 SN9 CAB HAB2 SING N N 82 SN9 CAB HAB3 SING N N 83 SN9 CAT CAP SING N N 84 SN9 CAT HAT SING N N 85 SN9 CAT HAT1 SING N N 86 SN9 CAP HAP SING N N 87 SN9 CAP HAP1 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 SN9 SMILES ACDLabs 10.04 "O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cccc(OC)c3N(C)CC=4)CC5" SN9 SMILES_CANONICAL CACTVS 3.341 "COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](CC3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5" SN9 SMILES CACTVS 3.341 "COc1cccc2C(=CCN(C)c12)N[CH]3CC[CH](CC3)C(=O)N[CH]4CC[CH](CC4)NC5CCN(C)CC5" SN9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C" SN9 SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)NC4=CCN(c5c4cccc5OC)C" SN9 InChI InChI 1.03 "InChI=1S/C30H47N5O2/c1-34-18-15-25(16-19-34)31-22-11-13-24(14-12-22)33-30(36)21-7-9-23(10-8-21)32-27-17-20-35(2)29-26(27)5-4-6-28(29)37-3/h4-6,17,21-25,31-32H,7-16,18-20H2,1-3H3,(H,33,36)/t21-,22-,23+,24?" SN9 InChIKey InChI 1.03 LXOIZJXCTNTVJO-XQINFXQGSA-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 SN9 "SYSTEMATIC NAME" ACDLabs 10.04 "cis-4-[(8-methoxy-1-methyl-1,2-dihydroquinolin-4-yl)amino]-N-{trans-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide" SN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(8-methoxy-1-methyl-2H-quinolin-4-yl)amino]-N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]cyclohexane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SN9 "Create component" 2005-05-20 RCSB SN9 "Modify descriptor" 2011-06-04 RCSB SN9 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SN9 _pdbx_chem_comp_synonyms.name SN8224 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##