data_SN8 # _chem_comp.id SN8 _chem_comp.name "1,6-DIMETHYL-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 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SN8315 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 493.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SN8 _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 1ZPH _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 SN8 CBG CBG C 0 1 Y N N 16.387 -1.855 17.033 -6.919 0.501 -0.051 CBG SN8 1 SN8 CAU CAU C 0 1 Y N N 17.709 -1.978 16.574 -7.751 -0.608 -0.165 CAU SN8 2 SN8 CAZ CAZ C 0 1 Y N N 17.984 -2.539 15.318 -9.087 -0.430 -0.470 CAZ SN8 3 SN8 CAA CAA C 0 1 N N N 19.425 -2.673 14.833 -9.993 -1.627 -0.603 CAA SN8 4 SN8 CAM CAM C 0 1 Y N N 16.943 -2.984 14.510 -9.595 0.845 -0.655 CAM SN8 5 SN8 CAQ CAQ C 0 1 Y N N 15.627 -2.856 14.953 -8.776 1.951 -0.540 CAQ SN8 6 SN8 CBH CBH C 0 1 Y N N 15.348 -2.293 16.212 -7.430 1.791 -0.237 CBH SN8 7 SN8 NBJ NBJ N 0 1 N N N 14.029 -2.182 16.646 -6.597 2.897 -0.130 NBJ SN8 8 SN8 CAC CAC C 0 1 N N N 12.914 -2.656 15.772 -7.452 4.034 0.238 CAC SN8 9 SN8 CAT CAT C 0 1 N N N 13.750 -1.602 17.893 -5.670 2.693 0.981 CAT SN8 10 SN8 CAP CAP C 0 1 N N N 14.778 -1.175 18.715 -4.870 1.430 0.796 CAP SN8 11 SN8 CBF CBF C 0 1 N N N 16.106 -1.282 18.298 -5.484 0.347 0.294 CBF SN8 12 SN8 NAX NAX N 0 1 N N N 17.121 -0.856 19.078 -4.808 -0.858 0.101 NAX SN8 13 SN8 CBC CBC C 0 1 N N N 16.969 -0.049 20.156 -3.389 -0.966 0.449 CBC SN8 14 SN8 CAJ CAJ C 0 1 N N N 15.753 0.525 20.513 -3.047 -2.427 0.746 CAJ SN8 15 SN8 CAL CAL C 0 1 N N N 15.659 1.353 21.654 -1.565 -2.540 1.110 CAL SN8 16 SN8 CAI CAI C 0 1 N N N 18.083 0.226 20.927 -2.538 -0.470 -0.721 CAI SN8 17 SN8 CAK CAK C 0 1 N N N 18.000 1.053 22.068 -1.056 -0.583 -0.357 CAK SN8 18 SN8 CBE CBE C 0 1 N N N 16.781 1.624 22.434 -0.713 -2.044 -0.061 CBE SN8 19 SN8 CAY CAY C 0 1 N N N 16.714 2.541 23.718 0.746 -2.155 0.298 CAY SN8 20 SN8 OAD OAD O 0 1 N N N 17.711 3.138 24.103 1.073 -2.588 1.383 OAD SN8 21 SN8 NAV NAV N 0 1 N N N 15.529 2.597 24.355 1.688 -1.773 -0.587 NAV SN8 22 SN8 CBA CBA C 0 1 N N N 15.303 3.372 25.482 3.107 -1.880 -0.239 CBA SN8 23 SN8 CAF CAF C 0 1 N N N 16.194 4.370 25.892 3.939 -1.999 -1.517 CAF SN8 24 SN8 CAH CAH C 0 1 N N N 15.898 5.157 27.023 5.421 -2.112 -1.154 CAH SN8 25 SN8 CAE CAE C 0 1 N N N 14.129 3.205 26.193 3.538 -0.634 0.536 CAE SN8 26 SN8 CAG CAG C 0 1 N N N 13.819 3.991 27.301 5.020 -0.746 0.900 CAG SN8 27 SN8 CBB CBB C 0 1 N N N 14.703 4.970 27.742 5.852 -0.865 -0.379 CBB SN8 28 SN8 NAW NAW N 0 1 N N N 14.425 5.764 28.822 7.274 -0.973 -0.030 NAW SN8 29 SN8 CBD CBD C 0 1 N N N 13.347 5.573 29.642 7.773 0.399 0.138 CBD SN8 30 SN8 CAN CAN C 0 1 N N N 12.621 4.384 29.579 8.990 0.392 1.068 CAN SN8 31 SN8 CAR CAR C 0 1 N N N 11.534 4.172 30.421 9.572 1.805 1.146 CAR SN8 32 SN8 NBI NBI N 0 1 N N N 11.173 5.137 31.366 10.012 2.234 -0.186 NBI SN8 33 SN8 CAB CAB C 0 1 N N N 10.011 4.899 32.270 10.549 3.593 -0.035 CAB SN8 34 SN8 CAS CAS C 0 1 N N N 11.915 6.327 31.446 8.815 2.345 -1.027 CAS SN8 35 SN8 CAO CAO C 0 1 N N N 12.997 6.536 30.591 8.192 0.962 -1.224 CAO SN8 36 SN8 HAU HAU H 0 1 N N N 18.541 -1.629 17.207 -7.355 -1.602 -0.019 HAU SN8 37 SN8 HAA1 1HAA H 0 0 N N N 19.643 -3.118 13.834 -9.990 -1.972 -1.637 HAA1 SN8 38 SN8 HAA2 2HAA H 0 0 N N N 19.906 -1.668 14.881 -9.638 -2.426 0.048 HAA2 SN8 39 SN8 HAA3 3HAA H 0 0 N N N 20.003 -3.235 15.602 -11.007 -1.348 -0.316 HAA3 SN8 40 SN8 HAM HAM H 0 1 N N N 17.159 -3.434 13.526 -10.640 0.975 -0.890 HAM SN8 41 SN8 HAQ HAQ H 0 1 N N N 14.803 -3.201 14.305 -9.183 2.941 -0.685 HAQ SN8 42 SN8 HAC1 1HAC H 0 0 N N N 11.858 -2.567 16.119 -6.827 4.888 0.501 HAC1 SN8 43 SN8 HAC2 2HAC H 0 0 N N N 13.003 -2.151 14.781 -8.089 4.297 -0.606 HAC2 SN8 44 SN8 HAC3 3HAC H 0 0 N N N 13.107 -3.719 15.498 -8.073 3.762 1.091 HAC3 SN8 45 SN8 HAT HAT H 0 1 N N N 13.053 -0.747 17.732 -4.989 3.542 1.039 HAT SN8 46 SN8 HAT1 1HAT H 0 0 N N N 13.111 -2.309 18.472 -6.235 2.625 1.911 HAT1 SN8 47 SN8 HAP HAP H 0 1 N N N 14.538 -0.748 19.703 -3.823 1.397 1.063 HAP SN8 48 SN8 HAX HAX H 0 1 N N N 17.800 -0.407 18.463 -5.278 -1.625 -0.264 HAX SN8 49 SN8 HBC HBC H 0 1 N N N 15.997 -0.403 19.740 -3.185 -0.359 1.331 HBC SN8 50 SN8 HAJ HAJ H 0 1 N N N 15.364 1.093 19.636 -3.653 -2.781 1.580 HAJ SN8 51 SN8 HAJ1 1HAJ H 0 0 N N N 14.997 -0.289 20.609 -3.252 -3.035 -0.135 HAJ1 SN8 52 SN8 HAL HAL H 0 1 N N N 15.210 2.325 21.342 -1.360 -1.932 1.991 HAL SN8 53 SN8 HAL1 1HAL H 0 0 N N N 14.866 0.939 22.319 -1.321 -3.581 1.321 HAL1 SN8 54 SN8 HAI HAI H 0 1 N N N 18.535 -0.745 21.238 -2.782 0.571 -0.933 HAI SN8 55 SN8 HAI1 1HAI H 0 0 N N N 18.871 0.642 20.257 -2.743 -1.078 -1.603 HAI1 SN8 56 SN8 HAK HAK H 0 1 N N N 18.753 1.869 21.966 -0.449 -0.229 -1.191 HAK SN8 57 SN8 HAK1 1HAK H 0 0 N N N 18.399 0.487 22.942 -0.851 0.025 0.524 HAK1 SN8 58 SN8 HBE HBE H 0 1 N N N 15.976 2.341 22.719 -0.918 -2.652 -0.942 HBE SN8 59 SN8 HAV HAV H 0 1 N N N 14.773 2.030 23.969 1.427 -1.426 -1.455 HAV SN8 60 SN8 HBA HBA H 0 1 N N N 16.222 2.750 25.588 3.263 -2.764 0.380 HBA SN8 61 SN8 HAF HAF H 0 1 N N N 17.199 3.908 26.037 3.632 -2.887 -2.069 HAF SN8 62 SN8 HAF1 1HAF H 0 0 N N N 16.384 5.050 25.029 3.783 -1.115 -2.136 HAF1 SN8 63 SN8 HAH HAH H 0 1 N N N 16.750 5.071 27.738 5.577 -2.996 -0.535 HAH SN8 64 SN8 HAH1 1HAH H 0 0 N N N 15.959 6.230 26.724 6.013 -2.196 -2.065 HAH1 SN8 65 SN8 HAE HAE H 0 1 N N N 14.071 2.137 26.507 2.946 -0.549 1.447 HAE SN8 66 SN8 HAE1 1HAE H 0 0 N N N 13.281 3.283 25.473 3.382 0.250 -0.082 HAE1 SN8 67 SN8 HAG HAG H 0 1 N N N 13.592 3.314 28.157 5.327 0.142 1.452 HAG SN8 68 SN8 HAG1 1HAG H 0 0 N N N 12.828 4.470 27.123 5.176 -1.630 1.518 HAG1 SN8 69 SN8 HBB HBB H 0 1 N N N 14.419 4.729 28.793 5.695 0.019 -0.997 HBB SN8 70 SN8 HAW HAW H 0 1 N N N 14.382 6.726 28.486 7.743 -1.355 -0.837 HAW SN8 71 SN8 HBD HBD H 0 1 N N N 12.931 6.150 28.784 6.990 1.024 0.566 HBD SN8 72 SN8 HAN HAN H 0 1 N N N 13.332 3.534 29.707 8.686 0.068 2.063 HAN SN8 73 SN8 HAN1 1HAN H 0 0 N N N 12.281 4.239 28.527 9.744 -0.291 0.676 HAN1 SN8 74 SN8 HAR HAR H 0 1 N N N 11.685 3.203 30.951 8.809 2.491 1.514 HAR SN8 75 SN8 HAR1 1HAR H 0 0 N N N 10.642 3.948 29.791 10.422 1.810 1.828 HAR1 SN8 76 SN8 HAB1 1HAB H 0 0 N N N 9.723 5.668 33.023 11.386 3.578 0.663 HAB1 SN8 77 SN8 HAB2 2HAB H 0 0 N N N 9.118 4.668 31.643 10.891 3.958 -1.004 HAB2 SN8 78 SN8 HAB3 3HAB H 0 0 N N N 10.168 3.930 32.798 9.769 4.252 0.347 HAB3 SN8 79 SN8 HAS HAS H 0 1 N N N 12.267 6.452 32.496 9.090 2.760 -1.996 HAS SN8 80 SN8 HAS1 1HAS H 0 0 N N N 11.213 7.187 31.342 8.093 3.003 -0.544 HAS1 SN8 81 SN8 HAO HAO H 0 1 N N N 13.896 6.757 31.213 7.316 1.046 -1.868 HAO SN8 82 SN8 HAO1 1HAO H 0 0 N N N 12.843 7.506 30.064 8.922 0.296 -1.685 HAO1 SN8 83 # # 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 SN8 CBG CAU SING Y N 1 SN8 CBG CBH DOUB Y N 2 SN8 CBG CBF SING N N 3 SN8 CAU CAZ DOUB Y N 4 SN8 CAU HAU SING N N 5 SN8 CAZ CAA SING N N 6 SN8 CAZ CAM SING Y N 7 SN8 CAA HAA1 SING N N 8 SN8 CAA HAA2 SING N N 9 SN8 CAA HAA3 SING N N 10 SN8 CAM CAQ DOUB Y N 11 SN8 CAM HAM SING N N 12 SN8 CAQ CBH SING Y N 13 SN8 CAQ HAQ SING N N 14 SN8 CBH NBJ SING N N 15 SN8 NBJ CAC SING N N 16 SN8 NBJ CAT SING N N 17 SN8 CAC HAC1 SING N N 18 SN8 CAC HAC2 SING N N 19 SN8 CAC HAC3 SING N N 20 SN8 CAT CAP SING N N 21 SN8 CAT HAT SING N N 22 SN8 CAT HAT1 SING N N 23 SN8 CAP CBF DOUB N N 24 SN8 CAP HAP SING N N 25 SN8 CBF NAX SING N N 26 SN8 NAX CBC SING N N 27 SN8 NAX HAX SING N N 28 SN8 CBC CAJ SING N N 29 SN8 CBC CAI SING N N 30 SN8 CBC HBC SING N N 31 SN8 CAJ CAL SING N N 32 SN8 CAJ HAJ SING N N 33 SN8 CAJ HAJ1 SING N N 34 SN8 CAL CBE SING N N 35 SN8 CAL HAL SING N N 36 SN8 CAL HAL1 SING N N 37 SN8 CAI CAK SING N N 38 SN8 CAI HAI SING N N 39 SN8 CAI HAI1 SING N N 40 SN8 CAK CBE SING N N 41 SN8 CAK HAK SING N N 42 SN8 CAK HAK1 SING N N 43 SN8 CBE CAY SING N N 44 SN8 CBE HBE SING N N 45 SN8 CAY OAD DOUB N N 46 SN8 CAY NAV SING N N 47 SN8 NAV CBA SING N N 48 SN8 NAV HAV SING N N 49 SN8 CBA CAF SING N N 50 SN8 CBA CAE SING N N 51 SN8 CBA HBA SING N N 52 SN8 CAF CAH SING N N 53 SN8 CAF HAF SING N N 54 SN8 CAF HAF1 SING N N 55 SN8 CAH CBB SING N N 56 SN8 CAH HAH SING N N 57 SN8 CAH HAH1 SING N N 58 SN8 CAE CAG SING N N 59 SN8 CAE HAE SING N N 60 SN8 CAE HAE1 SING N N 61 SN8 CAG CBB SING N N 62 SN8 CAG HAG SING N N 63 SN8 CAG HAG1 SING N N 64 SN8 CBB NAW SING N N 65 SN8 CBB HBB SING N N 66 SN8 NAW CBD SING N N 67 SN8 NAW HAW SING N N 68 SN8 CBD CAN SING N N 69 SN8 CBD CAO SING N N 70 SN8 CBD HBD SING N N 71 SN8 CAN CAR SING N N 72 SN8 CAN HAN SING N N 73 SN8 CAN HAN1 SING N N 74 SN8 CAR NBI SING N N 75 SN8 CAR HAR SING N N 76 SN8 CAR HAR1 SING N N 77 SN8 NBI CAB SING N N 78 SN8 NBI CAS SING N N 79 SN8 CAB HAB1 SING N N 80 SN8 CAB HAB2 SING N N 81 SN8 CAB HAB3 SING N N 82 SN8 CAS CAO SING N N 83 SN8 CAS HAS SING N N 84 SN8 CAS HAS1 SING N N 85 SN8 CAO HAO SING N N 86 SN8 CAO HAO1 SING N N 87 # # 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 SN8 SMILES ACDLabs 10.04 "O=C(NC2CCC(NC1CCN(C)CC1)CC2)C5CCC(NC=4c3cc(ccc3N(C)CC=4)C)CC5" SN8 SMILES_CANONICAL CACTVS 3.341 "CN1CCC(CC1)N[C@@H]2CC[C@@H](CC2)NC(=O)[C@@H]3CC[C@H](CC3)NC4=CCN(C)c5ccc(C)cc45" SN8 SMILES CACTVS 3.341 "CN1CCC(CC1)N[CH]2CC[CH](CC2)NC(=O)[CH]3CC[CH](CC3)NC4=CCN(C)c5ccc(C)cc45" SN8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)C(=CCN2C)NC3CCC(CC3)C(=O)NC4CCC(CC4)NC5CCN(CC5)C" SN8 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)C(=CCN2C)NC3CCC(CC3)C(=O)NC4CCC(CC4)NC5CCN(CC5)C" SN8 InChI InChI 1.03 "InChI=1S/C30H47N5O/c1-21-4-13-29-27(20-21)28(16-19-35(29)3)32-24-7-5-22(6-8-24)30(36)33-25-11-9-23(10-12-25)31-26-14-17-34(2)18-15-26/h4,13,16,20,22-26,31-32H,5-12,14-15,17-19H2,1-3H3,(H,33,36)/t22?,23-,24?,25+" SN8 InChIKey InChI 1.03 VJDMGOLLSXKCPI-DHBIPOTOSA-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 SN8 "SYSTEMATIC NAME" ACDLabs 10.04 "trans-4-[(1,6-dimethyl-1,2-dihydroquinolin-4-yl)amino]-N-{cis-4-[(1-methylpiperidin-4-yl)amino]cyclohexyl}cyclohexanecarboxamide" SN8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(1,6-dimethyl-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 SN8 "Create component" 2005-05-20 RCSB SN8 "Modify descriptor" 2011-06-04 RCSB SN8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SN8 _pdbx_chem_comp_synonyms.name SN8315 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##