data_QLW # _chem_comp.id QLW _chem_comp.name "N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-11-21 _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 317.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QLW _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 4CGA _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 QLW CAA CAA C 0 1 N N N -21.085 14.933 9.332 -6.774 2.013 -1.277 CAA QLW 1 QLW NAW NAW N 0 1 N N N -21.362 13.485 9.292 -6.237 1.520 -0.006 NAW QLW 2 QLW CAB CAB C 0 1 N N N -22.711 12.960 8.958 -6.774 2.023 1.261 CAB QLW 3 QLW CAV CAV C 0 1 Y N N -20.322 12.645 9.465 -5.216 0.573 -0.002 CAV QLW 4 QLW CAM CAM C 0 1 Y N N -19.048 13.163 9.740 -4.691 0.082 -1.197 CAM QLW 5 QLW CAO CAO C 0 1 Y N N -17.939 12.343 9.906 -3.680 -0.854 -1.151 CAO QLW 6 QLW CAL CAL C 0 1 Y N N -20.474 11.268 9.349 -4.687 0.096 1.197 CAL QLW 7 QLW CAN CAN C 0 1 Y N N -19.378 10.425 9.502 -3.676 -0.841 1.157 CAN QLW 8 QLW NAX NAX N 1 1 Y N N -18.107 10.956 9.782 -3.210 -1.285 0.005 NAX QLW 9 QLW CAR CAR C 0 1 N N N -16.966 10.042 9.920 -2.135 -2.280 0.009 CAR QLW 10 QLW CAU CAU C 0 1 Y N N -16.790 9.309 8.706 -0.801 -1.580 0.006 CAU QLW 11 QLW CAK CAK C 0 1 Y N N -16.327 9.937 7.550 -0.189 -1.253 1.202 CAK QLW 12 QLW CAI CAI C 0 1 Y N N -16.139 9.223 6.355 1.035 -0.610 1.199 CAI QLW 13 QLW CAJ CAJ C 0 1 Y N N -17.077 7.942 8.640 -0.187 -1.268 -1.192 CAJ QLW 14 QLW CAH CAH C 0 1 Y N N -16.907 7.218 7.452 1.037 -0.625 -1.195 CAH QLW 15 QLW CAT CAT C 0 1 Y N N -16.448 7.855 6.295 1.647 -0.294 0.001 CAT QLW 16 QLW CAQ CAQ C 0 1 N N N -16.247 7.114 5.108 2.980 0.407 -0.002 CAQ QLW 17 QLW CAP CAP C 0 1 N N N -17.427 7.134 4.128 4.103 -0.632 0.003 CAP QLW 18 QLW CAS CAS C 0 1 Y N N -17.155 6.301 3.022 5.437 0.069 -0.000 CAS QLW 19 QLW CAF CAF C 0 1 Y N N -16.030 6.514 2.213 6.049 0.397 1.196 CAF QLW 20 QLW CAD CAD C 0 1 Y N N -15.770 5.683 1.119 7.272 1.040 1.193 CAD QLW 21 QLW CAC CAC C 0 1 Y N N -16.641 4.630 0.821 7.884 1.356 -0.005 CAC QLW 22 QLW CAE CAE C 0 1 Y N N -17.765 4.419 1.620 7.273 1.028 -1.201 CAE QLW 23 QLW CAG CAG C 0 1 Y N N -18.020 5.250 2.715 6.052 0.380 -1.199 CAG QLW 24 QLW HAA1 HAA1 H 0 0 N N N -20.031 15.098 9.598 -6.208 2.888 -1.595 HAA1 QLW 25 QLW HAA2 HAA2 H 0 0 N N N -21.286 15.372 8.344 -6.691 1.232 -2.033 HAA2 QLW 26 QLW HAA3 HAA3 H 0 0 N N N -21.732 15.409 10.084 -7.821 2.284 -1.148 HAA3 QLW 27 QLW HAB1 HAB1 H 0 0 N N N -22.694 11.860 8.986 -7.560 2.750 1.059 HAB1 QLW 28 QLW HAB2 HAB2 H 0 0 N N N -23.442 13.334 9.690 -7.186 1.193 1.835 HAB2 QLW 29 QLW HAB3 HAB3 H 0 0 N N N -22.996 13.297 7.951 -5.976 2.499 1.830 HAB3 QLW 30 QLW HAM HAM H 0 1 N N N -18.925 14.233 9.825 -5.071 0.430 -2.147 HAM QLW 31 QLW HAL HAL H 0 1 N N N -21.448 10.851 9.139 -5.064 0.456 2.143 HAL QLW 32 QLW HAO HAO H 0 1 N N N -16.969 12.764 10.126 -3.268 -1.240 -2.071 HAO QLW 33 QLW HAN HAN H 0 1 N N N -19.504 9.357 9.405 -3.261 -1.216 2.081 HAN QLW 34 QLW HAR1 HAR1 H 0 0 N N N -16.056 10.622 10.133 -2.218 -2.901 0.902 HAR1 QLW 35 QLW HAR2 HAR2 H 0 0 N N N -17.156 9.341 10.747 -2.218 -2.908 -0.878 HAR2 QLW 36 QLW HAK HAK H 0 1 N N N -16.108 10.994 7.574 -0.667 -1.500 2.138 HAK QLW 37 QLW HAJ HAJ H 0 1 N N N -17.437 7.434 9.522 -0.662 -1.527 -2.126 HAJ QLW 38 QLW HAI HAI H 0 1 N N N -15.756 9.728 5.480 1.512 -0.355 2.134 HAI QLW 39 QLW HAH HAH H 0 1 N N N -17.132 6.162 7.430 1.517 -0.382 -2.131 HAH QLW 40 QLW HAQ1 HAQ1 H 0 0 N N N -15.367 7.526 4.592 3.063 1.027 -0.895 HAQ1 QLW 41 QLW HAQ2 HAQ2 H 0 0 N N N -16.052 6.068 5.387 3.063 1.035 0.885 HAQ2 QLW 42 QLW HAP1 HAP1 H 0 0 N N N -18.331 6.774 4.640 4.021 -1.252 0.896 HAP1 QLW 43 QLW HAP2 HAP2 H 0 0 N N N -17.590 8.163 3.776 4.021 -1.260 -0.884 HAP2 QLW 44 QLW HAF HAF H 0 1 N N N -15.357 7.328 2.437 5.570 0.150 2.132 HAF QLW 45 QLW HAG HAG H 0 1 N N N -18.893 5.077 3.328 5.576 0.121 -2.133 HAG QLW 46 QLW HAD HAD H 0 1 N N N -14.898 5.854 0.505 7.749 1.296 2.127 HAD QLW 47 QLW HAC HAC H 0 1 N N N -16.445 3.984 -0.022 8.840 1.859 -0.008 HAC QLW 48 QLW HAE HAE H 0 1 N N N -18.442 3.609 1.391 7.751 1.275 -2.138 HAE QLW 49 # 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 QLW CAA NAW SING N N 1 QLW NAW CAB SING N N 2 QLW NAW CAV SING N N 3 QLW CAV CAM DOUB Y N 4 QLW CAV CAL SING Y N 5 QLW CAM CAO SING Y N 6 QLW CAO NAX DOUB Y N 7 QLW CAL CAN DOUB Y N 8 QLW CAN NAX SING Y N 9 QLW NAX CAR SING N N 10 QLW CAR CAU SING N N 11 QLW CAU CAK SING Y N 12 QLW CAU CAJ DOUB Y N 13 QLW CAK CAI DOUB Y N 14 QLW CAI CAT SING Y N 15 QLW CAJ CAH SING Y N 16 QLW CAH CAT DOUB Y N 17 QLW CAT CAQ SING N N 18 QLW CAQ CAP SING N N 19 QLW CAP CAS SING N N 20 QLW CAS CAF SING Y N 21 QLW CAS CAG DOUB Y N 22 QLW CAF CAD DOUB Y N 23 QLW CAD CAC SING Y N 24 QLW CAC CAE DOUB Y N 25 QLW CAE CAG SING Y N 26 QLW CAA HAA1 SING N N 27 QLW CAA HAA2 SING N N 28 QLW CAA HAA3 SING N N 29 QLW CAB HAB1 SING N N 30 QLW CAB HAB2 SING N N 31 QLW CAB HAB3 SING N N 32 QLW CAM HAM SING N N 33 QLW CAL HAL SING N N 34 QLW CAO HAO SING N N 35 QLW CAN HAN SING N N 36 QLW CAR HAR1 SING N N 37 QLW CAR HAR2 SING N N 38 QLW CAK HAK SING N N 39 QLW CAJ HAJ SING N N 40 QLW CAI HAI SING N N 41 QLW CAH HAH SING N N 42 QLW CAQ HAQ1 SING N N 43 QLW CAQ HAQ2 SING N N 44 QLW CAP HAP1 SING N N 45 QLW CAP HAP2 SING N N 46 QLW CAF HAF SING N N 47 QLW CAG HAG SING N N 48 QLW CAD HAD SING N N 49 QLW CAC HAC SING N N 50 QLW CAE HAE SING N N 51 # 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 QLW SMILES ACDLabs 12.01 "N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)C" QLW InChI InChI 1.03 "InChI=1S/C22H25N2/c1-23(2)22-14-16-24(17-15-22)18-21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-17H,8-9,18H2,1-2H3/q+1" QLW InChIKey InChI 1.03 NVUQPNNHWAKUOG-UHFFFAOYSA-N QLW SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1" QLW SMILES CACTVS 3.385 "CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1" QLW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3" QLW SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3" # 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 QLW "SYSTEMATIC NAME" ACDLabs 12.01 "4-(dimethylamino)-1-[4-(2-phenylethyl)benzyl]pyridinium" QLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N,N-dimethyl-1-[[4-(2-phenylethyl)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 QLW "Create component" 2013-11-21 EBI QLW "Initial release" 2014-01-15 RCSB QLW "Modify descriptor" 2014-09-05 RCSB #