data_MZN # _chem_comp.id MZN _chem_comp.name "7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-30 _chem_comp.pdbx_modified_date 2020-04-03 _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 381.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZN _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 6TAN _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 MZN N1 N1 N 0 1 Y N N 5.064 -7.463 -3.446 -3.005 1.512 0.738 N1 MZN 1 MZN C4 C1 C 0 1 Y N N 3.795 -6.169 -1.352 -0.986 -0.215 0.067 C4 MZN 2 MZN C5 C2 C 0 1 N N N 3.082 -5.527 -0.304 0.140 -1.106 -0.276 C5 MZN 3 MZN C8 C3 C 0 1 N N N 1.017 -5.656 -1.552 1.768 0.368 0.488 C8 MZN 4 MZN C10 C4 C 0 1 N N N -0.705 -3.902 -1.112 4.116 -0.496 0.185 C10 MZN 5 MZN C13 C5 C 0 1 N N N -1.115 -5.396 -2.905 3.700 1.839 -0.196 C13 MZN 6 MZN C17 C6 C 0 1 N N N -5.073 -1.731 -0.951 9.059 -0.699 -0.447 C17 MZN 7 MZN C20 C7 C 0 1 Y N N 3.771 -7.154 -3.535 -1.756 1.873 0.973 C20 MZN 8 MZN C21 C8 C 0 1 Y N N 7.245 -7.468 -2.376 -4.730 -0.004 -0.048 C21 MZN 9 MZN C22 C9 C 0 1 Y N N 7.837 -7.881 -3.565 -5.584 0.915 -0.667 C22 MZN 10 MZN C24 C10 C 0 1 Y N N 9.943 -8.197 -2.451 -7.390 -0.654 -0.494 C24 MZN 11 MZN C26 C11 C 0 1 Y N N 8.031 -7.492 -1.215 -5.222 -1.251 0.339 C26 MZN 12 MZN C16 C12 C 0 1 N N N -4.104 -2.389 -1.922 7.862 0.253 -0.473 C16 MZN 13 MZN C14 C13 C 0 1 N N N -2.712 -2.557 -1.310 6.604 -0.511 -0.150 C14 MZN 14 MZN O15 O1 O 0 1 N N N -2.240 -1.772 -0.492 6.660 -1.701 0.079 O15 MZN 15 MZN N11 N2 N 0 1 N N N -2.016 -3.644 -1.690 5.418 0.127 -0.116 N11 MZN 16 MZN C12 C14 C 0 1 N N N -2.436 -4.639 -2.688 5.207 1.559 -0.373 C12 MZN 17 MZN C9 C15 C 0 1 N N R -0.431 -5.337 -1.534 3.230 0.663 0.705 C9 MZN 18 MZN C18 C16 C 0 1 N N N 1.683 -6.269 -2.607 0.727 1.389 0.894 C18 MZN 19 MZN N7 N3 N 0 1 N N N 1.724 -5.353 -0.437 1.414 -0.754 -0.043 N7 MZN 20 MZN O6 O2 O 0 1 N N N 3.596 -5.140 0.767 -0.093 -2.187 -0.781 O6 MZN 21 MZN C3 C17 C 0 1 Y N N 5.160 -6.454 -1.286 -2.311 -0.565 -0.168 C3 MZN 22 MZN C19 C18 C 0 1 Y N N 3.088 -6.533 -2.507 -0.719 1.032 0.649 C19 MZN 23 MZN C2 C19 C 0 1 Y N N 5.805 -7.120 -2.343 -3.309 0.343 0.190 C2 MZN 24 MZN F27 F1 F 0 1 N N N 7.508 -7.104 -0.057 -4.404 -2.147 0.933 F27 MZN 25 MZN C25 C20 C 0 1 Y N N 9.366 -7.816 -1.248 -6.549 -1.568 0.113 C25 MZN 26 MZN C23 C21 C 0 1 Y N N 9.176 -8.241 -3.607 -6.911 0.582 -0.886 C23 MZN 27 MZN O28 O3 O 0 1 N N N 7.120 -7.913 -4.681 -5.114 2.130 -1.052 O28 MZN 28 MZN H1 H1 H 0 1 N N N 0.051 -3.217 -1.522 3.684 -0.928 -0.717 H1 MZN 29 MZN H2 H2 H 0 1 N N N -0.729 -3.808 -0.016 4.230 -1.260 0.954 H2 MZN 30 MZN H3 H3 H 0 1 N N N -1.305 -6.437 -3.204 3.541 2.795 0.303 H3 MZN 31 MZN H4 H4 H 0 1 N N N -0.501 -4.901 -3.671 3.188 1.816 -1.158 H4 MZN 32 MZN H5 H5 H 0 1 N N N -6.059 -1.629 -1.428 8.913 -1.487 -1.185 H5 MZN 33 MZN H6 H6 H 0 1 N N N -5.166 -2.352 -0.048 9.969 -0.146 -0.680 H6 MZN 34 MZN H7 H7 H 0 1 N N N -4.695 -0.736 -0.674 9.149 -1.143 0.545 H7 MZN 35 MZN H8 H8 H 0 1 N N N 3.238 -7.397 -4.442 -1.549 2.833 1.421 H8 MZN 36 MZN H9 H9 H 0 1 N N N 10.990 -8.460 -2.488 -8.425 -0.908 -0.667 H9 MZN 37 MZN H10 H10 H 0 1 N N N -4.023 -1.764 -2.823 8.008 1.041 0.265 H10 MZN 38 MZN H11 H11 H 0 1 N N N -4.494 -3.380 -2.197 7.773 0.697 -1.465 H11 MZN 39 MZN H12 H12 H 0 1 N N N -2.787 -4.161 -3.615 5.512 1.801 -1.391 H12 MZN 40 MZN H13 H13 H 0 1 N N N -3.223 -5.300 -2.296 5.780 2.152 0.340 H13 MZN 41 MZN H14 H14 H 0 1 N N N -0.951 -6.020 -0.846 3.432 0.871 1.756 H14 MZN 42 MZN H15 H15 H 0 1 N N N 1.542 -5.626 -3.489 0.848 1.587 1.959 H15 MZN 43 MZN H16 H16 H 0 1 N N N 1.189 -7.237 -2.776 0.939 2.315 0.358 H16 MZN 44 MZN H17 H17 H 0 1 N N N 5.726 -6.160 -0.415 -2.561 -1.516 -0.616 H17 MZN 45 MZN H18 H18 H 0 1 N N N 9.960 -7.775 -0.347 -6.931 -2.532 0.417 H18 MZN 46 MZN H19 H19 H 0 1 N N N 9.622 -8.556 -4.539 -7.573 1.290 -1.363 H19 MZN 47 MZN H20 H20 H 0 1 N N N 6.229 -7.642 -4.493 -4.764 2.149 -1.953 H20 MZN 48 # # 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 MZN O28 C22 SING N N 1 MZN C23 C22 DOUB Y N 2 MZN C23 C24 SING Y N 3 MZN C22 C21 SING Y N 4 MZN C20 N1 DOUB Y N 5 MZN C20 C19 SING Y N 6 MZN N1 C2 SING Y N 7 MZN C13 C12 SING N N 8 MZN C13 C9 SING N N 9 MZN C12 N11 SING N N 10 MZN C18 C19 SING N N 11 MZN C18 C8 SING N N 12 MZN C19 C4 DOUB Y N 13 MZN C24 C25 DOUB Y N 14 MZN C21 C2 SING N N 15 MZN C21 C26 DOUB Y N 16 MZN C2 C3 DOUB Y N 17 MZN C16 C14 SING N N 18 MZN C16 C17 SING N N 19 MZN N11 C14 SING N N 20 MZN N11 C10 SING N N 21 MZN C8 C9 SING N N 22 MZN C8 N7 DOUB N N 23 MZN C9 C10 SING N N 24 MZN C4 C3 SING Y N 25 MZN C4 C5 SING N N 26 MZN C14 O15 DOUB N N 27 MZN C25 C26 SING Y N 28 MZN C26 F27 SING N N 29 MZN N7 C5 SING N N 30 MZN C5 O6 DOUB N N 31 MZN C10 H1 SING N N 32 MZN C10 H2 SING N N 33 MZN C13 H3 SING N N 34 MZN C13 H4 SING N N 35 MZN C17 H5 SING N N 36 MZN C17 H6 SING N N 37 MZN C17 H7 SING N N 38 MZN C20 H8 SING N N 39 MZN C24 H9 SING N N 40 MZN C16 H10 SING N N 41 MZN C16 H11 SING N N 42 MZN C12 H12 SING N N 43 MZN C12 H13 SING N N 44 MZN C9 H14 SING N N 45 MZN C18 H15 SING N N 46 MZN C18 H16 SING N N 47 MZN C3 H17 SING N N 48 MZN C25 H18 SING N N 49 MZN C23 H19 SING N N 50 MZN O28 H20 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 MZN InChI InChI 1.03 "InChI=1S/C21H20FN3O3/c1-2-19(27)25-7-6-12(11-25)16-8-13-10-23-17(9-14(13)21(28)24-16)20-15(22)4-3-5-18(20)26/h3-5,9-10,12,26H,2,6-8,11H2,1H3/t12-/m1/s1" MZN InChIKey InChI 1.03 RWOYGQRZJZBHOJ-GFCCVEGCSA-N MZN SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F" MZN SMILES CACTVS 3.385 "CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ncc3C2)c4c(O)cccc4F" MZN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ncc3C2)c4c(cccc4F)O" MZN SMILES "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC(C1)C2=NC(=O)c3cc(ncc3C2)c4c(cccc4F)O" # _pdbx_chem_comp_identifier.comp_id MZN _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 "7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZN "Create component" 2019-10-30 PDBE MZN "Initial release" 2020-04-08 RCSB ##