data_1QM # _chem_comp.id 1QM _chem_comp.name "9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-27 _chem_comp.pdbx_modified_date 2013-09-13 _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 324.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1QM _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 4KBA _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 1QM N3 N3 N 0 1 Y N N -6.442 0.527 9.003 1.140 -3.559 0.282 N3 1QM 1 1QM C4 C4 C 0 1 Y N N -6.152 -1.249 10.316 0.090 -1.758 -0.395 C4 1QM 2 1QM N2 N2 N 0 1 Y N N -7.549 -0.239 8.792 2.020 -2.477 0.405 N2 1QM 3 1QM C7 C7 C 0 1 Y N N -9.071 -2.743 8.493 2.760 0.435 1.023 C7 1QM 4 1QM C6 C6 C 0 1 Y N N -8.446 -2.325 9.667 1.972 -0.021 -0.034 C6 1QM 5 1QM C9 C9 C 0 1 Y N N -10.577 -4.075 9.798 3.038 2.534 -0.098 C9 1QM 6 1QM C13 C13 C 0 1 N N N -6.261 1.811 8.318 1.438 -4.950 0.631 C13 1QM 7 1QM C8 C8 C 0 1 Y N N -10.136 -3.632 8.548 3.289 1.708 0.986 C8 1QM 8 1QM C18 C18 C 0 1 N N N -3.636 -2.617 14.461 -3.054 2.090 0.230 C18 1QM 9 1QM C16 C16 C 0 1 N N N -3.085 -0.376 12.440 -2.111 -0.078 2.163 C16 1QM 10 1QM C1 C1 C 0 1 Y N N -5.605 -2.238 11.207 -0.956 -0.847 -0.918 C1 1QM 11 1QM C2 C2 C 0 1 Y N N -5.889 -3.586 10.981 -1.417 -0.956 -2.233 C2 1QM 12 1QM C3 C3 C 0 1 Y N N -5.385 -4.543 11.863 -2.395 -0.089 -2.676 C3 1QM 13 1QM N1 N1 N 0 1 Y N N -4.659 -4.245 12.962 -2.891 0.843 -1.883 N1 1QM 14 1QM C5 C5 C 0 1 Y N N -7.391 -1.331 9.600 1.401 -1.389 0.001 C5 1QM 15 1QM C10 C10 C 0 1 Y N N -9.951 -3.672 10.982 2.257 2.085 -1.150 C10 1QM 16 1QM C11 C11 C 0 1 Y N N -8.874 -2.803 10.905 1.723 0.813 -1.122 C11 1QM 17 1QM F1 F1 F 0 1 N N N -11.614 -4.901 9.871 3.558 3.781 -0.129 F1 1QM 18 1QM C12 C12 C 0 1 Y N N -5.571 -0.041 9.926 -0.031 -3.103 -0.207 C12 1QM 19 1QM C14 C14 C 0 1 Y N N -4.388 -2.939 13.187 -2.479 0.985 -0.637 C14 1QM 20 1QM C15 C15 C 0 1 Y N N -4.796 -1.925 12.308 -1.517 0.151 -0.109 C15 1QM 21 1QM O1 O1 O 0 1 N N N -4.473 -0.619 12.558 -1.128 0.287 1.186 O1 1QM 22 1QM N4 N4 N 0 1 N N N -2.322 -2.012 14.223 -3.851 1.487 1.304 N4 1QM 23 1QM C17 C17 C 0 1 N N N -2.372 -0.615 13.784 -3.039 1.090 2.452 C17 1QM 24 1QM H3 H3 H 0 1 N N N -8.726 -2.374 7.538 2.951 -0.207 1.870 H3 1QM 25 1QM H8 H8 H 0 1 N N N -7.124 2.003 7.664 1.846 -5.464 -0.240 H8 1QM 26 1QM H10 H10 H 0 1 N N N -6.180 2.616 9.063 2.167 -4.973 1.441 H10 1QM 27 1QM H9 H9 H 0 1 N N N -5.343 1.778 7.713 0.523 -5.448 0.951 H9 1QM 28 1QM H4 H4 H 0 1 N N N -10.614 -3.975 7.642 3.899 2.062 1.804 H4 1QM 29 1QM H17 H17 H 0 1 N N N -4.240 -1.916 15.055 -2.243 2.675 0.662 H17 1QM 30 1QM H16 H16 H 0 1 N N N -3.493 -3.549 15.027 -3.689 2.737 -0.376 H16 1QM 31 1QM H11 H11 H 0 1 N N N -2.663 -1.053 11.683 -2.697 -0.917 1.788 H11 1QM 32 1QM H12 H12 H 0 1 N N N -2.927 0.667 12.128 -1.610 -0.374 3.085 H12 1QM 33 1QM H1 H1 H 0 1 N N N -6.491 -3.884 10.135 -1.013 -1.708 -2.895 H1 1QM 34 1QM H2 H2 H 0 1 N N N -5.588 -5.583 11.654 -2.761 -0.173 -3.688 H2 1QM 35 1QM H5 H5 H 0 1 N N N -10.300 -4.031 11.939 2.064 2.732 -1.993 H5 1QM 36 1QM H6 H6 H 0 1 N N N -8.365 -2.495 11.806 1.114 0.463 -1.943 H6 1QM 37 1QM H7 H7 H 0 1 N N N -4.634 0.370 10.272 -0.909 -3.697 -0.413 H7 1QM 38 1QM H13 H13 H 0 1 N N N -1.855 -2.545 13.518 -4.392 0.708 0.959 H13 1QM 39 1QM H14 H14 H 0 1 N N N -1.338 -0.250 13.691 -3.702 0.815 3.272 H14 1QM 40 1QM H15 H15 H 0 1 N N N -2.898 -0.034 14.556 -2.438 1.944 2.765 H15 1QM 41 # 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 1QM C13 N3 SING N N 1 1QM C7 C8 DOUB Y N 2 1QM C7 C6 SING Y N 3 1QM C8 C9 SING Y N 4 1QM N2 N3 SING Y N 5 1QM N2 C5 DOUB Y N 6 1QM N3 C12 SING Y N 7 1QM C5 C6 SING N N 8 1QM C5 C4 SING Y N 9 1QM C6 C11 DOUB Y N 10 1QM C9 F1 SING N N 11 1QM C9 C10 DOUB Y N 12 1QM C12 C4 DOUB Y N 13 1QM C4 C1 SING N N 14 1QM C11 C10 SING Y N 15 1QM C2 C1 DOUB Y N 16 1QM C2 C3 SING Y N 17 1QM C1 C15 SING Y N 18 1QM C3 N1 DOUB Y N 19 1QM C15 O1 SING N N 20 1QM C15 C14 DOUB Y N 21 1QM C16 O1 SING N N 22 1QM C16 C17 SING N N 23 1QM N1 C14 SING Y N 24 1QM C14 C18 SING N N 25 1QM C17 N4 SING N N 26 1QM N4 C18 SING N N 27 1QM C7 H3 SING N N 28 1QM C13 H8 SING N N 29 1QM C13 H10 SING N N 30 1QM C13 H9 SING N N 31 1QM C8 H4 SING N N 32 1QM C18 H17 SING N N 33 1QM C18 H16 SING N N 34 1QM C16 H11 SING N N 35 1QM C16 H12 SING N N 36 1QM C2 H1 SING N N 37 1QM C3 H2 SING N N 38 1QM C10 H5 SING N N 39 1QM C11 H6 SING N N 40 1QM C12 H7 SING N N 41 1QM N4 H13 SING N N 42 1QM C17 H14 SING N N 43 1QM C17 H15 SING N N 44 # 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 1QM SMILES ACDLabs 12.01 "Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C" 1QM InChI InChI 1.03 "InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3" 1QM InChIKey InChI 1.03 RDUXJEGWTNOYDA-UHFFFAOYSA-N 1QM SMILES_CANONICAL CACTVS 3.370 "Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4" 1QM SMILES CACTVS 3.370 "Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4" 1QM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4" 1QM SMILES "OpenEye OEToolkits" 1.7.6 "Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4" # 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 1QM "SYSTEMATIC NAME" ACDLabs 12.01 "9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine" 1QM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1QM "Create component" 2013-04-27 RCSB 1QM "Initial release" 2013-09-18 RCSB #