data_8L3 # _chem_comp.id 8L3 _chem_comp.name "3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-08-03 _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 351.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8L3 _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 5Y2Q _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 8L3 CAA C1 C 0 1 N N N -33.303 41.530 -47.357 -3.293 1.594 1.041 CAA 8L3 1 8L3 CAC C2 C 0 1 N N N -35.022 42.690 -46.125 -4.792 0.516 -0.528 CAC 8L3 2 8L3 CAD C3 C 0 1 N N N -36.063 42.343 -47.173 -3.962 -0.769 -0.495 CAD 8L3 3 8L3 CAE C4 C 0 1 N N N -35.691 41.035 -47.810 -2.500 -0.418 -0.206 CAE 8L3 4 8L3 CAF C5 C 0 1 N N N -35.741 39.926 -46.758 -1.675 -1.704 -0.112 CAF 8L3 5 8L3 CAH C6 C 0 1 Y N N -37.411 38.782 -45.551 0.562 -2.411 0.272 CAH 8L3 6 8L3 CAI C7 C 0 1 Y N N -38.737 38.555 -45.197 1.908 -2.174 0.534 CAI 8L3 7 8L3 CAJ C8 C 0 1 Y N N -39.083 37.473 -44.395 2.758 -3.262 0.648 CAJ 8L3 8 8L3 CAK C9 C 0 1 Y N N -38.108 36.585 -43.947 2.246 -4.537 0.499 CAK 8L3 9 8L3 CAM C10 C 0 1 Y N N -36.431 37.884 -45.137 0.123 -3.720 0.135 CAM 8L3 10 8L3 CAN C11 C 0 1 N N N -36.734 40.670 -48.884 -1.952 0.459 -1.334 CAN 8L3 11 8L3 CAO C12 C 0 1 Y N N -36.647 39.466 -49.591 -0.513 0.803 -1.048 CAO 8L3 12 8L3 CAP C13 C 0 1 Y N N -37.540 38.432 -49.299 0.499 -0.019 -1.509 CAP 8L3 13 8L3 CAQ C14 C 0 1 Y N N -37.505 37.250 -50.029 1.819 0.295 -1.248 CAQ 8L3 14 8L3 CAR C15 C 0 1 Y N N -36.592 37.107 -51.083 2.129 1.433 -0.525 CAR 8L3 15 8L3 CAT C16 C 0 1 Y N N -35.722 38.144 -51.383 1.116 2.257 -0.064 CAT 8L3 16 8L3 CAV C17 C 0 1 Y N N -35.766 39.325 -50.659 -0.204 1.944 -0.331 CAV 8L3 17 8L3 CAW C18 C 0 1 N N N -34.293 41.166 -48.433 -2.417 0.341 1.121 CAW 8L3 18 8L3 NAB N1 N 0 1 N N N -33.681 42.804 -46.725 -4.681 1.205 0.764 NAB 8L3 19 8L3 NAL N2 N 0 1 Y N N -36.776 36.800 -44.312 0.965 -4.727 0.251 NAL 8L3 20 8L3 OAG O1 O 0 1 N N N -37.116 39.837 -46.367 -0.310 -1.375 0.157 OAG 8L3 21 8L3 CLS CL1 CL 0 0 N N N -36.499 35.618 -52.051 3.787 1.828 -0.196 CLS 8L3 22 8L3 CLU CL2 CL 0 0 N N N -34.584 37.960 -52.676 1.504 3.685 0.844 CLU 8L3 23 8L3 H1 H1 H 0 1 N N N -33.288 40.737 -46.595 -3.247 2.129 1.990 H1 8L3 24 8L3 H2 H2 H 0 1 N N N -32.302 41.629 -47.803 -2.930 2.240 0.242 H2 8L3 25 8L3 H3 H3 H 0 1 N N N -35.289 43.649 -45.658 -4.423 1.168 -1.320 H3 8L3 26 8L3 H4 H4 H 0 1 N N N -35.007 41.901 -45.359 -5.837 0.269 -0.719 H4 8L3 27 8L3 H5 H5 H 0 1 N N N -36.094 43.132 -47.939 -4.340 -1.426 0.288 H5 8L3 28 8L3 H6 H6 H 0 1 N N N -37.051 42.255 -46.698 -4.032 -1.272 -1.459 H6 8L3 29 8L3 H7 H7 H 0 1 N N N -35.400 38.972 -47.187 -2.064 -2.327 0.693 H7 8L3 30 8L3 H8 H8 H 0 1 N N N -35.111 40.186 -45.894 -1.739 -2.246 -1.055 H8 8L3 31 8L3 H9 H9 H 0 1 N N N -39.506 39.226 -45.549 2.280 -1.166 0.645 H9 8L3 32 8L3 H10 H10 H 0 1 N N N -40.115 37.320 -44.117 3.809 -3.116 0.850 H10 8L3 33 8L3 H11 H11 H 0 1 N N N -38.377 35.743 -43.327 2.904 -5.389 0.586 H11 8L3 34 8L3 H12 H12 H 0 1 N N N -35.406 38.020 -45.450 -0.920 -3.915 -0.068 H12 8L3 35 8L3 H13 H13 H 0 1 N N N -36.707 41.475 -49.633 -2.016 -0.081 -2.278 H13 8L3 36 8L3 H14 H14 H 0 1 N N N -37.713 40.668 -48.382 -2.539 1.376 -1.398 H14 8L3 37 8L3 H15 H15 H 0 1 N N N -38.260 38.552 -48.503 0.257 -0.907 -2.074 H15 8L3 38 8L3 H16 H16 H 0 1 N N N -38.180 36.443 -49.785 2.609 -0.348 -1.608 H16 8L3 39 8L3 H17 H17 H 0 1 N N N -35.112 40.142 -50.926 -0.995 2.586 0.029 H17 8L3 40 8L3 H18 H18 H 0 1 N N N -34.003 40.209 -48.891 -1.384 0.630 1.311 H18 8L3 41 8L3 H19 H19 H 0 1 N N N -34.305 41.952 -49.203 -2.771 -0.299 1.929 H19 8L3 42 8L3 H20 H20 H 0 1 N N N -33.017 43.030 -46.012 -5.054 0.637 1.510 H20 8L3 43 # 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 8L3 CLU CAT SING N N 1 8L3 CLS CAR SING N N 2 8L3 CAT CAR DOUB Y N 3 8L3 CAT CAV SING Y N 4 8L3 CAR CAQ SING Y N 5 8L3 CAV CAO DOUB Y N 6 8L3 CAQ CAP DOUB Y N 7 8L3 CAO CAP SING Y N 8 8L3 CAO CAN SING N N 9 8L3 CAN CAE SING N N 10 8L3 CAW CAE SING N N 11 8L3 CAW CAA SING N N 12 8L3 CAE CAD SING N N 13 8L3 CAE CAF SING N N 14 8L3 CAA NAB SING N N 15 8L3 CAD CAC SING N N 16 8L3 CAF OAG SING N N 17 8L3 NAB CAC SING N N 18 8L3 OAG CAH SING N N 19 8L3 CAH CAI DOUB Y N 20 8L3 CAH CAM SING Y N 21 8L3 CAI CAJ SING Y N 22 8L3 CAM NAL DOUB Y N 23 8L3 CAJ CAK DOUB Y N 24 8L3 NAL CAK SING Y N 25 8L3 CAA H1 SING N N 26 8L3 CAA H2 SING N N 27 8L3 CAC H3 SING N N 28 8L3 CAC H4 SING N N 29 8L3 CAD H5 SING N N 30 8L3 CAD H6 SING N N 31 8L3 CAF H7 SING N N 32 8L3 CAF H8 SING N N 33 8L3 CAI H9 SING N N 34 8L3 CAJ H10 SING N N 35 8L3 CAK H11 SING N N 36 8L3 CAM H12 SING N N 37 8L3 CAN H13 SING N N 38 8L3 CAN H14 SING N N 39 8L3 CAP H15 SING N N 40 8L3 CAQ H16 SING N N 41 8L3 CAV H17 SING N N 42 8L3 CAW H18 SING N N 43 8L3 CAW H19 SING N N 44 8L3 NAB H20 SING N N 45 # 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 8L3 InChI InChI 1.03 "InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2" 8L3 InChIKey InChI 1.03 DFIMBYYXCVFOEJ-UHFFFAOYSA-N 8L3 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl" 8L3 SMILES CACTVS 3.385 "Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl" 8L3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl" 8L3 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl" # 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 8L3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8L3 "Create component" 2017-07-27 RCSB 8L3 "Initial release" 2018-08-08 RCSB #