data_CQ8 # _chem_comp.id CQ8 _chem_comp.name "2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-10 _chem_comp.pdbx_modified_date 2015-05-22 _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 360.838 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQ8 _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 4ZZN _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 CQ8 CL CL CL 0 0 N N N -15.059 10.931 39.497 -4.242 -1.568 0.498 CL CQ8 1 CQ8 C12 C12 C 0 1 Y N N -16.167 11.822 40.497 -2.537 -1.781 0.252 C12 CQ8 2 CQ8 C8 C8 C 0 1 Y N N -15.795 13.080 40.984 -1.660 -0.704 0.409 C8 CQ8 3 CQ8 N1 N1 N 0 1 N N N -14.586 13.614 40.622 -2.134 0.557 0.766 N1 CQ8 4 CQ8 C7 C7 C 0 1 Y N N -14.059 14.870 41.027 -1.240 1.593 1.005 C7 CQ8 5 CQ8 C6 C6 C 0 1 Y N N -14.811 16.046 40.960 -0.945 1.974 2.309 C6 CQ8 6 CQ8 C5 C5 C 0 1 Y N N -14.243 17.264 41.319 -0.057 3.004 2.543 C5 CQ8 7 CQ8 C4 C4 C 0 1 Y N N -12.908 17.330 41.755 0.547 3.665 1.485 C4 CQ8 8 CQ8 C3 C3 C 0 1 Y N N -12.144 16.156 41.827 0.267 3.301 0.186 C3 CQ8 9 CQ8 C2 C2 C 0 1 Y N N -12.733 14.916 41.440 -0.626 2.257 -0.068 C2 CQ8 10 CQ8 C1 C1 C 0 1 N N N -11.936 13.665 41.565 -0.925 1.858 -1.456 C1 CQ8 11 CQ8 O O O 0 1 N N N -11.967 12.777 40.658 -1.789 1.031 -1.678 O CQ8 12 CQ8 N N N 0 1 N N N -11.256 13.542 42.701 -0.242 2.411 -2.478 N CQ8 13 CQ8 C C C 0 1 N N N -10.407 12.395 42.961 -0.540 2.014 -3.857 C CQ8 14 CQ8 C11 C11 C 0 1 Y N N -17.340 11.207 40.911 -2.031 -3.015 -0.096 C11 CQ8 15 CQ8 N2 N2 N 0 1 Y N N -18.258 11.858 41.647 -0.736 -3.189 -0.286 N2 CQ8 16 CQ8 C10 C10 C 0 1 Y N N -17.943 13.060 42.147 0.129 -2.194 -0.153 C10 CQ8 17 CQ8 C9 C9 C 0 1 Y N N -16.740 13.736 41.809 -0.302 -0.923 0.201 C9 CQ8 18 CQ8 N3 N3 N 0 1 N N N -18.882 13.691 42.935 1.484 -2.427 -0.363 N3 CQ8 19 CQ8 C13 C13 C 0 1 N N N -18.648 14.880 43.756 2.447 -1.333 -0.217 C13 CQ8 20 CQ8 C17 C17 C 0 1 N N N -17.757 14.523 44.946 3.691 -1.630 -1.060 C17 CQ8 21 CQ8 C16 C16 C 0 1 N N N -17.548 15.771 45.768 4.723 -0.520 -0.840 C16 CQ8 22 CQ8 O1 O1 O 0 1 N N N -18.796 16.280 46.259 5.039 -0.434 0.551 O1 CQ8 23 CQ8 C15 C15 C 0 1 N N N -19.645 16.664 45.145 3.923 -0.112 1.383 C15 CQ8 24 CQ8 C14 C14 C 0 1 N N N -19.958 15.482 44.254 2.859 -1.205 1.253 C14 CQ8 25 CQ8 H11 H11 H 0 1 N N N -17.520 10.179 40.635 -2.704 -3.852 -0.215 H11 CQ8 26 CQ8 H1 H1 H 0 1 N N N -14.017 13.064 40.011 -3.089 0.711 0.848 H1 CQ8 27 CQ8 H9 H9 H 0 1 N N N -16.550 14.734 42.175 0.406 -0.115 0.314 H9 CQ8 28 CQ8 H6 H6 H 0 1 N N N -15.838 16.009 40.628 -1.412 1.465 3.138 H6 CQ8 29 CQ8 H5 H5 H 0 1 N N N -14.833 18.167 41.262 0.169 3.297 3.558 H5 CQ8 30 CQ8 H4 H4 H 0 1 N N N -12.473 18.279 42.033 1.240 4.470 1.680 H4 CQ8 31 CQ8 H3 H3 H 0 1 N N N -11.121 16.191 42.172 0.740 3.820 -0.635 H3 CQ8 32 CQ8 H H H 0 1 N N N -11.332 14.259 43.394 0.446 3.070 -2.301 H CQ8 33 CQ8 HC1 HC1 H 0 1 N N N -9.944 12.498 43.953 -1.582 2.241 -4.083 HC1 CQ8 34 CQ8 HC2 HC2 H 0 1 N N N -11.012 11.477 42.933 0.108 2.563 -4.540 HC2 CQ8 35 CQ8 HC3 HC3 H 0 1 N N N -9.621 12.339 42.194 -0.368 0.945 -3.973 HC3 CQ8 36 CQ8 HA HA H 0 1 N N N -19.623 13.943 42.312 1.792 -3.315 -0.606 HA CQ8 37 CQ8 H13 H13 H 0 1 N N N -18.128 15.638 43.152 1.993 -0.401 -0.553 H13 CQ8 38 CQ8 H171 H171 H 0 0 N N N -18.245 13.751 45.559 4.116 -2.587 -0.759 H171 CQ8 39 CQ8 H172 H172 H 0 0 N N N -16.788 14.147 44.586 3.417 -1.668 -2.114 H172 CQ8 40 CQ8 H141 H141 H 0 0 N N N -20.561 15.815 43.397 1.988 -0.939 1.853 H141 CQ8 41 CQ8 H142 H142 H 0 0 N N N -20.518 14.727 44.825 3.266 -2.154 1.601 H142 CQ8 42 CQ8 H161 H161 H 0 0 N N N -16.896 15.534 46.621 5.628 -0.748 -1.405 H161 CQ8 43 CQ8 H162 H162 H 0 0 N N N -17.069 16.538 45.142 4.313 0.431 -1.180 H162 CQ8 44 CQ8 H151 H151 H 0 0 N N N -20.587 17.075 45.538 4.250 -0.046 2.421 H151 CQ8 45 CQ8 H152 H152 H 0 0 N N N -19.129 17.433 44.551 3.502 0.844 1.073 H152 CQ8 46 # 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 CQ8 CL C12 SING N N 1 CQ8 C12 C8 SING Y N 2 CQ8 C12 C11 DOUB Y N 3 CQ8 C8 N1 SING N N 4 CQ8 C8 C9 DOUB Y N 5 CQ8 N1 C7 SING N N 6 CQ8 C7 C6 SING Y N 7 CQ8 C7 C2 DOUB Y N 8 CQ8 C6 C5 DOUB Y N 9 CQ8 C5 C4 SING Y N 10 CQ8 C4 C3 DOUB Y N 11 CQ8 C3 C2 SING Y N 12 CQ8 C2 C1 SING N N 13 CQ8 C1 O DOUB N N 14 CQ8 C1 N SING N N 15 CQ8 N C SING N N 16 CQ8 C11 N2 SING Y N 17 CQ8 N2 C10 DOUB Y N 18 CQ8 C10 C9 SING Y N 19 CQ8 C10 N3 SING N N 20 CQ8 N3 C13 SING N N 21 CQ8 C13 C17 SING N N 22 CQ8 C13 C14 SING N N 23 CQ8 C17 C16 SING N N 24 CQ8 C16 O1 SING N N 25 CQ8 O1 C15 SING N N 26 CQ8 C15 C14 SING N N 27 CQ8 C11 H11 SING N N 28 CQ8 N1 H1 SING N N 29 CQ8 C9 H9 SING N N 30 CQ8 C6 H6 SING N N 31 CQ8 C5 H5 SING N N 32 CQ8 C4 H4 SING N N 33 CQ8 C3 H3 SING N N 34 CQ8 N H SING N N 35 CQ8 C HC1 SING N N 36 CQ8 C HC2 SING N N 37 CQ8 C HC3 SING N N 38 CQ8 N3 HA SING N N 39 CQ8 C13 H13 SING N N 40 CQ8 C17 H171 SING N N 41 CQ8 C17 H172 SING N N 42 CQ8 C14 H141 SING N N 43 CQ8 C14 H142 SING N N 44 CQ8 C16 H161 SING N N 45 CQ8 C16 H162 SING N N 46 CQ8 C15 H151 SING N N 47 CQ8 C15 H152 SING N N 48 # 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 CQ8 InChI InChI 1.03 "InChI=1S/C18H21ClN4O2/c1-20-18(24)13-4-2-3-5-15(13)23-16-10-17(21-11-14(16)19)22-12-6-8-25-9-7-12/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H2,21,22,23)" CQ8 InChIKey InChI 1.03 OYYNQAPQYQZOFQ-UHFFFAOYSA-N CQ8 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl" CQ8 SMILES CACTVS 3.385 "CNC(=O)c1ccccc1Nc2cc(NC3CCOCC3)ncc2Cl" CQ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3" CQ8 SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=O)c1ccccc1Nc2cc(ncc2Cl)NC3CCOCC3" # 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 CQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CQ8 "Create component" 2015-04-10 EBI CQ8 "Initial release" 2015-05-27 RCSB #