data_65X # _chem_comp.id 65X _chem_comp.name "6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-02 _chem_comp.pdbx_modified_date 2017-01-20 _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 390.869 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 65X _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 5HZ5 _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 65X C10 C1 C 0 1 Y N N -13.328 7.303 -9.834 0.718 0.369 -0.012 C10 65X 1 65X C11 C2 C 0 1 Y N N -12.329 8.241 -10.429 1.442 1.659 -0.008 C11 65X 2 65X C13 C3 C 0 1 Y N N -10.065 9.063 -10.594 2.912 3.216 1.080 C13 65X 3 65X C15 C4 C 0 1 Y N N -11.782 10.070 -11.907 2.000 3.736 -1.078 C15 65X 4 65X C16 C5 C 0 1 Y N N -12.712 9.199 -11.365 1.326 2.532 -1.091 C16 65X 5 65X C17 C6 C 0 1 Y N N -13.752 8.837 -7.971 -1.465 1.576 0.016 C17 65X 6 65X C20 C7 C 0 1 N N N -14.923 6.682 -5.708 -3.213 -1.589 1.241 C20 65X 7 65X C21 C8 C 0 1 N N N -15.294 7.731 -4.692 -4.740 -1.489 1.285 C21 65X 8 65X C22 C9 C 0 1 N N N -16.800 7.857 -4.572 -5.329 -2.198 0.063 C22 65X 9 65X C23 C10 C 0 1 N N N -17.437 8.085 -5.924 -4.758 -1.565 -1.209 C23 65X 10 65X C24 C11 C 0 1 N N N -17.011 7.023 -6.901 -3.231 -1.664 -1.181 C24 65X 11 65X C1 C12 C 0 1 Y N N -13.330 4.441 -12.220 3.464 -2.102 -0.045 C1 65X 12 65X C2 C13 C 0 1 Y N N -14.257 3.598 -11.640 2.745 -3.296 -0.043 C2 65X 13 65X C3 C14 C 0 1 Y N N -14.872 3.966 -10.483 1.383 -3.294 -0.032 C3 65X 14 65X C4 C15 C 0 1 Y N N -14.570 5.199 -9.863 0.686 -2.074 -0.021 C4 65X 15 65X C5 C16 C 0 1 Y N N -13.617 6.056 -10.473 1.419 -0.864 -0.023 C5 65X 16 65X C6 C17 C 0 1 Y N N -12.999 5.643 -11.671 2.819 -0.900 -0.035 C6 65X 17 65X N7 N1 N 0 1 Y N N -15.219 5.516 -8.701 -0.654 -2.053 -0.010 N7 65X 18 65X C8 C18 C 0 1 Y N N -14.920 6.665 -8.149 -1.332 -0.926 -0.005 C8 65X 19 65X C9 C19 C 0 1 Y N N -13.986 7.596 -8.661 -0.680 0.326 -0.001 C9 65X 20 65X C12 C20 C 0 1 Y N N -10.990 8.191 -10.046 2.239 2.011 1.082 C12 65X 21 65X C14 C21 C 0 1 Y N N -10.461 10.002 -11.522 2.797 4.074 0.001 C14 65X 22 65X N18 N2 N 0 1 N N N -15.552 6.974 -6.997 -2.716 -0.969 0.006 N18 65X 23 65X CL CL1 CL 0 0 N N N -12.563 3.952 -13.702 5.199 -2.145 -0.060 CL 65X 24 65X N25 N3 N 0 1 Y N N -14.618 9.854 -7.925 -2.820 1.685 -0.090 N25 65X 25 65X N26 N4 N 0 1 Y N N -14.087 10.847 -7.184 -3.083 3.064 -0.015 N26 65X 26 65X N27 N5 N 0 1 Y N N -12.926 10.428 -6.795 -1.947 3.656 0.123 N27 65X 27 65X N28 N6 N 0 1 Y N N -12.686 9.174 -7.262 -0.991 2.799 0.142 N28 65X 28 65X H1 H1 H 0 1 N N N -9.029 9.007 -10.293 3.529 3.490 1.923 H1 65X 29 65X H2 H2 H 0 1 N N N -12.093 10.805 -12.634 1.914 4.410 -1.918 H2 65X 30 65X H3 H3 H 0 1 N N N -13.746 9.263 -11.671 0.711 2.265 -1.938 H3 65X 31 65X H4 H4 H 0 1 N N N -15.263 5.698 -5.353 -2.790 -1.073 2.102 H4 65X 32 65X H5 H5 H 0 1 N N N -13.830 6.669 -5.833 -2.918 -2.638 1.265 H5 65X 33 65X H6 H6 H 0 1 N N N -14.877 7.449 -3.714 -5.109 -1.963 2.194 H6 65X 34 65X H7 H7 H 0 1 N N N -14.875 8.699 -5.004 -5.036 -0.440 1.275 H7 65X 35 65X H8 H8 H 0 1 N N N -17.038 8.706 -3.915 -5.065 -3.256 0.093 H8 65X 36 65X H9 H9 H 0 1 N N N -17.204 6.932 -4.136 -6.413 -2.093 0.068 H9 65X 37 65X H10 H10 H 0 1 N N N -17.130 9.070 -6.306 -5.141 -2.094 -2.082 H10 65X 38 65X H11 H11 H 0 1 N N N -18.531 8.058 -5.816 -5.055 -0.518 -1.259 H11 65X 39 65X H12 H12 H 0 1 N N N -17.432 7.252 -7.891 -2.935 -2.712 -1.145 H12 65X 40 65X H13 H13 H 0 1 N N N -17.385 6.046 -6.560 -2.820 -1.201 -2.079 H13 65X 41 65X H14 H14 H 0 1 N N N -14.493 2.651 -12.102 3.276 -4.236 -0.051 H14 65X 42 65X H15 H15 H 0 1 N N N -15.600 3.307 -10.033 0.841 -4.228 -0.031 H15 65X 43 65X H16 H16 H 0 1 N N N -12.267 6.276 -12.151 3.386 0.020 -0.036 H16 65X 44 65X H17 H17 H 0 1 N N N -10.671 7.464 -9.314 2.329 1.343 1.926 H17 65X 45 65X H18 H18 H 0 1 N N N -9.738 10.683 -11.946 3.322 5.018 0.006 H18 65X 46 65X H19 H19 H 0 1 N N N -15.514 9.875 -8.368 -3.463 0.967 -0.195 H19 65X 47 # 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 65X CL C1 SING N N 1 65X C1 C6 DOUB Y N 2 65X C1 C2 SING Y N 3 65X C15 C14 DOUB Y N 4 65X C15 C16 SING Y N 5 65X C6 C5 SING Y N 6 65X C2 C3 DOUB Y N 7 65X C14 C13 SING Y N 8 65X C16 C11 DOUB Y N 9 65X C13 C12 DOUB Y N 10 65X C3 C4 SING Y N 11 65X C5 C4 DOUB Y N 12 65X C5 C10 SING Y N 13 65X C11 C12 SING Y N 14 65X C11 C10 SING N N 15 65X C4 N7 SING Y N 16 65X C10 C9 DOUB Y N 17 65X N7 C8 DOUB Y N 18 65X C9 C8 SING Y N 19 65X C9 C17 SING N N 20 65X C8 N18 SING N N 21 65X C17 N25 SING Y N 22 65X C17 N28 DOUB Y N 23 65X N25 N26 SING Y N 24 65X N28 N27 SING Y N 25 65X N26 N27 DOUB Y N 26 65X N18 C24 SING N N 27 65X N18 C20 SING N N 28 65X C24 C23 SING N N 29 65X C23 C22 SING N N 30 65X C20 C21 SING N N 31 65X C21 C22 SING N N 32 65X C13 H1 SING N N 33 65X C15 H2 SING N N 34 65X C16 H3 SING N N 35 65X C20 H4 SING N N 36 65X C20 H5 SING N N 37 65X C21 H6 SING N N 38 65X C21 H7 SING N N 39 65X C22 H8 SING N N 40 65X C22 H9 SING N N 41 65X C23 H10 SING N N 42 65X C23 H11 SING N N 43 65X C24 H12 SING N N 44 65X C24 H13 SING N N 45 65X C2 H14 SING N N 46 65X C3 H15 SING N N 47 65X C6 H16 SING N N 48 65X C12 H17 SING N N 49 65X C14 H18 SING N N 50 65X N25 H19 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 65X SMILES ACDLabs 12.01 "c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5" 65X InChI InChI 1.03 "InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)" 65X InChIKey InChI 1.03 FXEKONNOBJEKPB-UHFFFAOYSA-N 65X SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1" 65X SMILES CACTVS 3.385 "Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1" 65X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl" 65X SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)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 65X "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline" 65X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-4-phenyl-2-piperidin-1-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 65X "Create component" 2016-02-02 EBI 65X "Initial release" 2017-01-25 RCSB #