data_QMZ # _chem_comp.id QMZ _chem_comp.name "[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-07-06 _chem_comp.pdbx_modified_date 2020-07-17 _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 397.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QMZ _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 6ZND _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 QMZ C1 C1 C 0 1 N N S -24.095 -6.665 0.136 2.397 -0.605 0.697 C1 QMZ 1 QMZ C2 C2 C 0 1 N N N -23.151 -5.493 0.404 2.164 0.491 1.739 C2 QMZ 2 QMZ C20 C3 C 0 1 Y N N -25.058 -10.775 -2.963 -4.274 -1.166 -0.192 C20 QMZ 3 QMZ C21 C4 C 0 1 Y N N -24.418 -12.019 -3.048 -4.755 0.136 -0.076 C21 QMZ 4 QMZ C22 C5 C 0 1 Y N N -23.052 -12.140 -2.777 -3.901 1.216 -0.279 C22 QMZ 5 QMZ C23 C6 C 0 1 Y N N -22.335 -10.997 -2.428 -2.573 1.000 -0.595 C23 QMZ 6 QMZ C25 C7 C 0 1 N N N -27.115 -9.415 -3.174 -4.554 -3.527 -0.140 C25 QMZ 7 QMZ C29 C8 C 0 1 N N N -20.973 -13.469 -2.676 -3.443 3.548 -0.386 C29 QMZ 8 QMZ O17 O1 O 0 1 N N N -21.291 -8.379 -2.783 -0.378 -1.290 -1.961 O17 QMZ 9 QMZ C16 C9 C 0 1 N N N -22.151 -8.602 -1.968 -0.671 -0.539 -1.050 C16 QMZ 10 QMZ C18 C10 C 0 1 Y N N -22.980 -9.770 -2.327 -2.088 -0.305 -0.712 C18 QMZ 11 QMZ O28 O2 O 0 1 N N N -22.398 -13.359 -2.849 -4.374 2.487 -0.165 O28 QMZ 12 QMZ O26 O3 O 0 1 N N N -25.132 -13.136 -3.386 -6.061 0.351 0.234 O26 QMZ 13 QMZ C27 C11 C 0 1 N N N -26.560 -13.096 -3.614 -6.389 0.453 1.621 C27 QMZ 14 QMZ O24 O4 O 0 1 N N N -26.406 -10.660 -3.240 -5.113 -2.220 0.001 O24 QMZ 15 QMZ C19 C12 C 0 1 Y N N -24.327 -9.644 -2.604 -2.947 -1.388 -0.509 C19 QMZ 16 QMZ N5 N1 N 0 1 N N N -22.281 -7.892 -0.857 0.300 0.079 -0.348 N5 QMZ 17 QMZ C4 C13 C 0 1 N N N -21.293 -6.887 -0.492 -0.038 1.051 0.700 C4 QMZ 18 QMZ C3 C14 C 0 1 N N N -21.967 -5.519 -0.547 0.663 0.639 1.999 C3 QMZ 19 QMZ C6 C15 C 0 1 N N N -23.346 -7.998 0.136 1.716 -0.207 -0.617 C6 QMZ 20 QMZ C7 C16 C 0 1 Y N N -25.211 -6.649 1.137 3.876 -0.773 0.465 C7 QMZ 21 QMZ C12 C17 C 0 1 Y N N -25.069 -6.171 2.449 4.480 -1.966 0.703 C12 QMZ 22 QMZ C11 C18 C 0 1 Y N N -26.166 -6.174 3.332 5.856 -2.093 0.478 C11 QMZ 23 QMZ N10 N2 N 0 1 Y N N -27.362 -6.636 2.934 6.554 -1.069 0.043 N10 QMZ 24 QMZ N8 N3 N 0 1 Y N N -26.430 -7.089 0.801 4.626 0.266 0.010 N8 QMZ 25 QMZ N13 N4 N 0 1 Y N N -26.783 -7.608 -0.431 4.326 1.592 -0.330 N13 QMZ 26 QMZ C14 C19 C 0 1 Y N N -28.103 -7.912 -0.251 5.448 2.153 -0.713 C14 QMZ 27 QMZ N15 N5 N 0 1 Y N N -28.507 -7.590 1.010 6.436 1.272 -0.637 N15 QMZ 28 QMZ C9 C20 C 0 1 Y N N -27.441 -7.079 1.653 5.968 0.110 -0.193 C9 QMZ 29 QMZ H1 H1 H 0 1 N N N -24.530 -6.524 -0.864 1.975 -1.544 1.055 H1 QMZ 30 QMZ H2 H2 H 0 1 N N N -22.783 -5.557 1.439 2.668 0.221 2.668 H2 QMZ 31 QMZ H3 H3 H 0 1 N N N -23.701 -4.550 0.268 2.563 1.435 1.370 H3 QMZ 32 QMZ H4 H4 H 0 1 N N N -21.274 -11.065 -2.235 -1.912 1.839 -0.753 H4 QMZ 33 QMZ H5 H5 H 0 1 N N N -28.171 -9.579 -3.436 -3.748 -3.658 0.583 H5 QMZ 34 QMZ H6 H6 H 0 1 N N N -27.050 -9.010 -2.153 -5.327 -4.274 0.040 H6 QMZ 35 QMZ H7 H7 H 0 1 N N N -26.668 -8.701 -3.881 -4.159 -3.647 -1.149 H7 QMZ 36 QMZ H8 H8 H 0 1 N N N -20.672 -14.522 -2.773 -2.629 3.473 0.335 H8 QMZ 37 QMZ H9 H9 H 0 1 N N N -20.463 -12.870 -3.445 -3.042 3.474 -1.397 H9 QMZ 38 QMZ H10 H10 H 0 1 N N N -20.695 -13.099 -1.678 -3.949 4.506 -0.265 H10 QMZ 39 QMZ H11 H11 H 0 1 N N N -26.919 -14.103 -3.872 -5.842 1.285 2.064 H11 QMZ 40 QMZ H12 H12 H 0 1 N N N -27.067 -12.748 -2.702 -7.460 0.624 1.729 H12 QMZ 41 QMZ H13 H13 H 0 1 N N N -26.780 -12.406 -4.442 -6.117 -0.473 2.128 H13 QMZ 42 QMZ H14 H14 H 0 1 N N N -24.809 -8.679 -2.543 -2.575 -2.398 -0.598 H14 QMZ 43 QMZ H15 H15 H 0 1 N N N -20.923 -7.080 0.526 0.301 2.043 0.401 H15 QMZ 44 QMZ H16 H16 H 0 1 N N N -20.451 -6.917 -1.200 -1.117 1.064 0.853 H16 QMZ 45 QMZ H17 H17 H 0 1 N N N -21.245 -4.743 -0.253 0.258 -0.312 2.345 H17 QMZ 46 QMZ H18 H18 H 0 1 N N N -22.317 -5.325 -1.572 0.499 1.403 2.759 H18 QMZ 47 QMZ H19 H19 H 0 1 N N N -24.031 -8.816 -0.131 2.197 0.682 -1.023 H19 QMZ 48 QMZ H20 H20 H 0 1 N N N -22.917 -8.190 1.131 1.794 -1.026 -1.332 H20 QMZ 49 QMZ H21 H21 H 0 1 N N N -24.112 -5.798 2.784 3.905 -2.807 1.061 H21 QMZ 50 QMZ H22 H22 H 0 1 N N N -26.044 -5.801 4.338 6.346 -3.037 0.664 H22 QMZ 51 QMZ H23 H23 H 0 1 N N N -28.740 -8.348 -1.006 5.552 3.177 -1.040 H23 QMZ 52 # # 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 QMZ C27 O26 SING N N 1 QMZ O26 C21 SING N N 2 QMZ O24 C25 SING N N 3 QMZ O24 C20 SING N N 4 QMZ C21 C20 DOUB Y N 5 QMZ C21 C22 SING Y N 6 QMZ C20 C19 SING Y N 7 QMZ O28 C22 SING N N 8 QMZ O28 C29 SING N N 9 QMZ O17 C16 DOUB N N 10 QMZ C22 C23 DOUB Y N 11 QMZ C19 C18 DOUB Y N 12 QMZ C23 C18 SING Y N 13 QMZ C18 C16 SING N N 14 QMZ C16 N5 SING N N 15 QMZ N5 C4 SING N N 16 QMZ N5 C6 SING N N 17 QMZ C3 C4 SING N N 18 QMZ C3 C2 SING N N 19 QMZ N13 C14 DOUB Y N 20 QMZ N13 N8 SING Y N 21 QMZ C14 N15 SING Y N 22 QMZ C1 C6 SING N N 23 QMZ C1 C2 SING N N 24 QMZ C1 C7 SING N N 25 QMZ N8 C7 SING Y N 26 QMZ N8 C9 SING Y N 27 QMZ N15 C9 DOUB Y N 28 QMZ C7 C12 DOUB Y N 29 QMZ C9 N10 SING Y N 30 QMZ C12 C11 SING Y N 31 QMZ N10 C11 DOUB Y N 32 QMZ C1 H1 SING N N 33 QMZ C2 H2 SING N N 34 QMZ C2 H3 SING N N 35 QMZ C23 H4 SING N N 36 QMZ C25 H5 SING N N 37 QMZ C25 H6 SING N N 38 QMZ C25 H7 SING N N 39 QMZ C29 H8 SING N N 40 QMZ C29 H9 SING N N 41 QMZ C29 H10 SING N N 42 QMZ C27 H11 SING N N 43 QMZ C27 H12 SING N N 44 QMZ C27 H13 SING N N 45 QMZ C19 H14 SING N N 46 QMZ C4 H15 SING N N 47 QMZ C4 H16 SING N N 48 QMZ C3 H17 SING N N 49 QMZ C3 H18 SING N N 50 QMZ C6 H19 SING N N 51 QMZ C6 H20 SING N N 52 QMZ C12 H21 SING N N 53 QMZ C11 H22 SING N N 54 QMZ C14 H23 SING N N 55 # # 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 QMZ InChI InChI 1.03 "InChI=1S/C20H23N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)19(26)24-8-4-5-13(11-24)15-6-7-21-20-22-12-23-25(15)20/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3/t13-/m0/s1" QMZ InChIKey InChI 1.03 QRHYHQMFAMRYKQ-ZDUSSCGKSA-N QMZ SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)N2CCC[C@@H](C2)c3ccnc4ncnn34" QMZ SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)C(=O)N2CCC[CH](C2)c3ccnc4ncnn34" QMZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C(=O)N2CCC[C@@H](C2)c3ccnc4n3ncn4" QMZ SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C(=O)N2CCCC(C2)c3ccnc4n3ncn4" # _pdbx_chem_comp_identifier.comp_id QMZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)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 QMZ "Create component" 2020-07-06 PDBE QMZ "Initial release" 2020-07-22 RCSB ##