data_QXY # _chem_comp.id QXY _chem_comp.name "{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-14 _chem_comp.pdbx_modified_date 2020-02-07 _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 326.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QXY _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 6VIP _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 QXY C4 C1 C 0 1 N N N -23.893 -0.606 -4.526 -4.063 1.473 1.121 C4 QXY 1 QXY C5 C2 C 0 1 N N N -24.373 -0.204 -3.164 -5.266 1.059 0.266 C5 QXY 2 QXY C6 C3 C 0 1 N N N -25.180 -2.124 -5.940 -1.752 1.540 0.303 C6 QXY 3 QXY N1 N1 N 0 1 N N N -24.412 -1.943 -4.844 -2.860 0.823 0.581 N1 QXY 4 QXY C7 C4 C 0 1 Y N N -25.663 -3.489 -6.300 -0.513 0.852 -0.118 C7 QXY 5 QXY C8 C5 C 0 1 Y N N -24.760 -4.513 -6.533 0.296 1.409 -1.109 C8 QXY 6 QXY N2 N2 N 0 1 Y N N -27.115 -8.280 -6.682 4.190 -0.677 -0.507 N2 QXY 7 QXY C9 C6 C 0 1 Y N N -25.196 -5.736 -7.017 1.451 0.762 -1.497 C9 QXY 8 QXY C10 C7 C 0 1 Y N N -26.539 -5.968 -7.258 1.808 -0.437 -0.906 C10 QXY 9 QXY C11 C8 C 0 1 N N N -26.995 -7.312 -7.767 3.071 -1.138 -1.334 C11 QXY 10 QXY C12 C9 C 0 1 Y N N -28.239 -8.770 -6.108 4.595 -1.227 0.657 C12 QXY 11 QXY N3 N3 N 0 1 Y N N -25.974 -8.774 -6.101 5.031 0.407 -0.788 N3 QXY 12 QXY C13 C10 C 0 1 N N N -29.617 -8.434 -6.589 3.976 -2.419 1.339 C13 QXY 13 QXY C14 C11 C 0 1 Y N N -27.819 -9.625 -5.135 5.658 -0.516 1.101 C14 QXY 14 QXY C15 C12 C 0 1 Y N N -26.414 -9.603 -5.173 5.910 0.503 0.176 C15 QXY 15 QXY O O1 O 0 1 N N N -25.489 -1.202 -6.671 -1.773 2.751 0.398 O QXY 16 QXY C3 C13 C 0 1 N N N -23.964 -2.910 -3.831 -2.897 -0.629 0.351 C3 QXY 17 QXY C2 C14 C 0 1 N N N -24.365 -2.458 -2.435 -4.145 -0.960 -0.473 C2 QXY 18 QXY N N4 N 0 1 N N N -23.847 -1.114 -2.144 -5.330 -0.407 0.195 N QXY 19 QXY C1 C15 C 0 1 N N N -24.272 -0.640 -0.805 -6.564 -0.847 -0.470 C1 QXY 20 QXY C C16 C 0 1 N N N -23.881 -1.514 0.344 -6.718 -2.361 -0.307 C QXY 21 QXY C18 C17 C 0 1 Y N N -27.013 -3.722 -6.536 -0.145 -0.355 0.478 C18 QXY 22 QXY C17 C18 C 0 1 Y N N -27.444 -4.950 -7.002 1.010 -0.994 0.078 C17 QXY 23 QXY C16 C19 C 0 1 N N N -25.436 -10.366 -4.325 7.006 1.533 0.274 C16 QXY 24 QXY H1 H1 H 0 1 N N N -22.793 -0.625 -4.538 -3.943 2.556 1.084 H1 QXY 25 QXY H2 H2 H 0 1 N N N -24.255 0.117 -5.272 -4.221 1.158 2.153 H2 QXY 26 QXY H3 H3 H 0 1 N N N -24.031 0.819 -2.947 -6.181 1.442 0.717 H3 QXY 27 QXY H4 H4 H 0 1 N N N -25.472 -0.235 -3.144 -5.156 1.468 -0.738 H4 QXY 28 QXY H5 H5 H 0 1 N N N -23.710 -4.357 -6.336 0.018 2.345 -1.572 H5 QXY 29 QXY H6 H6 H 0 1 N N N -24.478 -6.519 -7.209 2.078 1.193 -2.264 H6 QXY 30 QXY H7 H7 H 0 1 N N N -27.975 -7.197 -8.254 3.276 -0.910 -2.381 H7 QXY 31 QXY H8 H8 H 0 1 N N N -26.263 -7.684 -8.499 2.949 -2.214 -1.213 H8 QXY 32 QXY H9 H9 H 0 1 N N N -29.916 -9.145 -7.374 4.460 -3.331 0.989 H9 QXY 33 QXY H10 H10 H 0 1 N N N -30.324 -8.497 -5.749 4.108 -2.330 2.418 H10 QXY 34 QXY H11 H11 H 0 1 N N N -29.624 -7.413 -6.998 2.912 -2.460 1.106 H11 QXY 35 QXY H12 H12 H 0 1 N N N -28.441 -10.204 -4.468 6.212 -0.702 2.008 H12 QXY 36 QXY H13 H13 H 0 1 N N N -24.423 -3.888 -4.039 -2.005 -0.936 -0.195 H13 QXY 37 QXY H14 H14 H 0 1 N N N -22.869 -3.001 -3.879 -2.941 -1.150 1.308 H14 QXY 38 QXY H15 H15 H 0 1 N N N -25.463 -2.443 -2.364 -4.051 -0.523 -1.467 H15 QXY 39 QXY H16 H16 H 0 1 N N N -23.959 -3.167 -1.698 -4.248 -2.042 -0.559 H16 QXY 40 QXY H18 H18 H 0 1 N N N -23.828 0.353 -0.641 -7.419 -0.344 -0.020 H18 QXY 41 QXY H19 H19 H 0 1 N N N -25.369 -0.556 -0.808 -6.513 -0.600 -1.530 H19 QXY 42 QXY H20 H20 H 0 1 N N N -24.244 -1.071 1.283 -7.633 -2.688 -0.800 H20 QXY 43 QXY H21 H21 H 0 1 N N N -24.326 -2.512 0.214 -5.863 -2.864 -0.757 H21 QXY 44 QXY H22 H22 H 0 1 N N N -22.785 -1.603 0.381 -6.769 -2.609 0.753 H22 QXY 45 QXY H23 H23 H 0 1 N N N -27.732 -2.937 -6.354 -0.764 -0.790 1.249 H23 QXY 46 QXY H24 H24 H 0 1 N N N -28.498 -5.118 -7.168 1.294 -1.931 0.535 H24 QXY 47 QXY H25 H25 H 0 1 N N N -24.410 -10.104 -4.622 6.637 2.405 0.813 H25 QXY 48 QXY H26 H26 H 0 1 N N N -25.589 -10.107 -3.267 7.857 1.109 0.807 H26 QXY 49 QXY H27 H27 H 0 1 N N N -25.594 -11.446 -4.465 7.316 1.829 -0.728 H27 QXY 50 # # 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 QXY C11 C10 SING N N 1 QXY C11 N2 SING N N 2 QXY C10 C9 DOUB Y N 3 QXY C10 C17 SING Y N 4 QXY C9 C8 SING Y N 5 QXY C17 C18 DOUB Y N 6 QXY N2 C12 SING Y N 7 QXY N2 N3 SING Y N 8 QXY O C6 DOUB N N 9 QXY C13 C12 SING N N 10 QXY C18 C7 SING Y N 11 QXY C8 C7 DOUB Y N 12 QXY C7 C6 SING N N 13 QXY C12 C14 DOUB Y N 14 QXY N3 C15 DOUB Y N 15 QXY C6 N1 SING N N 16 QXY C15 C14 SING Y N 17 QXY C15 C16 SING N N 18 QXY N1 C4 SING N N 19 QXY N1 C3 SING N N 20 QXY C4 C5 SING N N 21 QXY C3 C2 SING N N 22 QXY C5 N SING N N 23 QXY C2 N SING N N 24 QXY N C1 SING N N 25 QXY C1 C SING N N 26 QXY C4 H1 SING N N 27 QXY C4 H2 SING N N 28 QXY C5 H3 SING N N 29 QXY C5 H4 SING N N 30 QXY C8 H5 SING N N 31 QXY C9 H6 SING N N 32 QXY C11 H7 SING N N 33 QXY C11 H8 SING N N 34 QXY C13 H9 SING N N 35 QXY C13 H10 SING N N 36 QXY C13 H11 SING N N 37 QXY C14 H12 SING N N 38 QXY C3 H13 SING N N 39 QXY C3 H14 SING N N 40 QXY C2 H15 SING N N 41 QXY C2 H16 SING N N 42 QXY C1 H18 SING N N 43 QXY C1 H19 SING N N 44 QXY C H20 SING N N 45 QXY C H21 SING N N 46 QXY C H22 SING N N 47 QXY C18 H23 SING N N 48 QXY C17 H24 SING N N 49 QXY C16 H25 SING N N 50 QXY C16 H26 SING N N 51 QXY C16 H27 SING N N 52 # # 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 QXY SMILES ACDLabs 12.01 "C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC" QXY InChI InChI 1.03 "InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3" QXY InChIKey InChI 1.03 XFIDMUXINICVOV-UHFFFAOYSA-N QXY SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2" QXY SMILES CACTVS 3.385 "CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2" QXY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C" QXY SMILES "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C" # # 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 QXY "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone" QXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QXY "Create component" 2020-01-14 RCSB QXY "Initial release" 2020-02-12 RCSB ##