data_O32 # _chem_comp.id O32 _chem_comp.name "(4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 387.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O32 _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 6XVC _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 O32 C4 C1 C 0 1 Y N N -3.430 7.654 -22.900 -0.005 3.065 -0.146 C4 O32 1 O32 C5 C2 C 0 1 Y N N -3.976 8.448 -25.134 1.324 1.109 0.485 C5 O32 2 O32 C6 C3 C 0 1 Y N N -3.538 7.390 -24.286 1.255 2.464 0.101 C6 O32 3 O32 C10 C4 C 0 1 Y N N -2.824 5.471 -22.472 1.014 5.078 -0.640 C10 O32 4 O32 C13 C5 C 0 1 N N N -5.940 9.112 -27.484 2.247 -1.107 2.482 C13 O32 5 O32 C15 C6 C 0 1 N N N -3.955 7.081 -29.058 4.221 -1.240 -0.856 C15 O32 6 O32 C20 C7 C 0 1 Y N N -4.393 11.295 -22.746 -2.306 0.155 0.516 C20 O32 7 O32 C21 C8 C 0 1 Y N N -4.006 12.493 -23.439 -2.668 -0.353 1.787 C21 O32 8 O32 C22 C9 C 0 1 Y N N -4.358 13.723 -22.999 -3.794 -1.100 1.915 C22 O32 9 O32 C28 C10 C 0 1 Y N N -6.396 13.033 -20.194 -5.167 -1.269 -1.323 C28 O32 10 O32 C1 C11 C 0 1 Y N N -4.056 9.963 -23.278 -1.074 0.967 0.367 C1 O32 11 O32 C11 C12 C 0 1 Y N N -2.912 5.124 -23.818 2.282 4.547 -0.417 C11 O32 12 O32 C12 C13 C 0 1 N N R -4.432 9.064 -27.479 2.530 -0.873 0.997 C12 O32 13 O32 C14 C14 C 0 1 N N R -3.810 8.587 -28.800 3.898 -1.458 0.641 C14 O32 14 O32 C16 C15 C 0 1 N N N -2.597 6.503 -28.733 4.943 -2.504 -1.268 C16 O32 15 O32 C18 C16 C 0 1 N N N -2.297 8.816 -28.898 3.882 -3.000 0.738 C18 O32 16 O32 C2 C17 C 0 1 Y N N -3.717 8.951 -22.414 -1.170 2.296 -0.005 C2 O32 17 O32 C23 C18 C 0 1 Y N N -5.230 11.380 -21.685 -3.085 -0.104 -0.570 C23 O32 18 O32 C25 C19 C 0 1 Y N N -5.160 13.815 -21.842 -4.587 -1.357 0.779 C25 O32 19 O32 C29 C20 C 0 1 N N N -7.062 12.083 -19.265 -5.207 -0.972 -2.800 C29 O32 20 O32 C3 C21 C 0 1 Y N N -4.216 9.704 -24.636 0.177 0.382 0.615 C3 O32 21 O32 C9 C22 C 0 1 Y N N -3.292 6.073 -24.720 2.418 3.240 -0.042 C9 O32 22 O32 N17 N1 N 0 1 N N N -1.724 7.499 -28.648 4.741 -3.470 -0.356 N17 O32 23 O32 N24 N2 N 0 1 Y N N -5.556 12.639 -21.207 -4.215 -0.853 -0.444 N24 O32 24 O32 N26 N3 N 0 1 Y N N -5.686 14.848 -21.204 -5.709 -2.033 0.589 N26 O32 25 O32 N27 N4 N 0 1 Y N N -6.453 14.339 -20.161 -6.041 -1.974 -0.652 N27 O32 26 O32 N7 N5 N 0 1 Y N N -3.079 6.681 -21.991 -0.070 4.352 -0.505 N7 O32 27 O32 O19 O1 O 0 1 N N N -2.339 5.310 -28.555 5.607 -2.627 -2.275 O19 O32 28 O32 O8 O2 O 0 1 N N N -4.044 8.094 -26.460 2.528 0.530 0.728 O8 O32 29 O32 H33 H1 H 0 1 N N N -2.528 4.703 -21.772 0.921 6.114 -0.931 H33 O32 30 O32 H36 H2 H 0 1 N N N -6.299 9.462 -26.505 2.249 -2.178 2.688 H36 O32 31 O32 H37 H3 H 0 1 N N N -6.282 9.803 -28.269 3.017 -0.621 3.080 H37 O32 32 O32 H38 H4 H 0 1 N N N -6.338 8.106 -27.682 1.272 -0.691 2.736 H38 O32 33 O32 H40 H5 H 0 1 N N N -4.727 6.648 -28.405 3.302 -1.121 -1.431 H40 O32 34 O32 H41 H6 H 0 1 N N N -4.216 6.891 -30.110 4.867 -0.372 -0.984 H41 O32 35 O32 H45 H7 H 0 1 N N N -3.416 12.409 -24.339 -2.051 -0.148 2.649 H45 O32 36 O32 H46 H8 H 0 1 N N N -4.033 14.612 -23.520 -4.080 -1.493 2.880 H46 O32 37 O32 H34 H9 H 0 1 N N N -2.683 4.119 -24.142 3.157 5.169 -0.536 H34 O32 38 O32 H35 H10 H 0 1 N N N -4.033 10.058 -27.230 1.760 -1.360 0.399 H35 O32 39 O32 H39 H11 H 0 1 N N N -4.296 9.128 -29.626 4.679 -1.035 1.273 H39 O32 40 O32 H43 H12 H 0 1 N N N -2.021 9.179 -29.899 4.285 -3.322 1.698 H43 O32 41 O32 H44 H13 H 0 1 N N N -1.961 9.539 -28.140 2.868 -3.376 0.609 H44 O32 42 O32 H30 H14 H 0 1 N N N -3.669 9.147 -21.353 -2.138 2.740 -0.185 H30 O32 43 O32 H47 H15 H 0 1 N N N -5.633 10.490 -21.224 -2.804 0.286 -1.537 H47 O32 44 O32 H50 H16 H 0 1 N N N -7.634 12.645 -18.513 -5.762 -0.050 -2.970 H50 O32 45 O32 H48 H17 H 0 1 N N N -7.743 11.432 -19.833 -4.190 -0.859 -3.175 H48 O32 46 O32 H49 H18 H 0 1 N N N -6.301 11.468 -18.762 -5.698 -1.793 -3.323 H49 O32 47 O32 H31 H19 H 0 1 N N N -4.530 10.495 -25.301 0.232 -0.656 0.909 H31 O32 48 O32 H32 H20 H 0 1 N N N -3.404 5.816 -25.763 3.394 2.814 0.139 H32 O32 49 O32 H42 H21 H 0 1 N N N -0.758 7.358 -28.431 5.115 -4.363 -0.413 H42 O32 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 O32 C15 C14 SING N N 1 O32 C15 C16 SING N N 2 O32 C18 C14 SING N N 3 O32 C18 N17 SING N N 4 O32 C14 C12 SING N N 5 O32 C16 N17 SING N N 6 O32 C16 O19 DOUB N N 7 O32 C13 C12 SING N N 8 O32 C12 O8 SING N N 9 O32 O8 C5 SING N N 10 O32 C5 C3 DOUB Y N 11 O32 C5 C6 SING Y N 12 O32 C9 C6 SING Y N 13 O32 C9 C11 DOUB Y N 14 O32 C3 C1 SING Y N 15 O32 C6 C4 DOUB Y N 16 O32 C11 C10 SING Y N 17 O32 C21 C22 DOUB Y N 18 O32 C21 C20 SING Y N 19 O32 C1 C20 SING N N 20 O32 C1 C2 DOUB Y N 21 O32 C22 C25 SING Y N 22 O32 C4 C2 SING Y N 23 O32 C4 N7 SING Y N 24 O32 C20 C23 DOUB Y N 25 O32 C10 N7 DOUB Y N 26 O32 C25 N24 SING Y N 27 O32 C25 N26 DOUB Y N 28 O32 C23 N24 SING Y N 29 O32 N24 C28 SING Y N 30 O32 N26 N27 SING Y N 31 O32 C28 N27 DOUB Y N 32 O32 C28 C29 SING N N 33 O32 C10 H33 SING N N 34 O32 C13 H36 SING N N 35 O32 C13 H37 SING N N 36 O32 C13 H38 SING N N 37 O32 C15 H40 SING N N 38 O32 C15 H41 SING N N 39 O32 C21 H45 SING N N 40 O32 C22 H46 SING N N 41 O32 C11 H34 SING N N 42 O32 C12 H35 SING N N 43 O32 C14 H39 SING N N 44 O32 C18 H43 SING N N 45 O32 C18 H44 SING N N 46 O32 C2 H30 SING N N 47 O32 C23 H47 SING N N 48 O32 C29 H50 SING N N 49 O32 C29 H48 SING N N 50 O32 C29 H49 SING N N 51 O32 C3 H31 SING N N 52 O32 C9 H32 SING N N 53 O32 N17 H42 SING N N 54 # # 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 O32 InChI InChI 1.03 "InChI=1S/C22H21N5O2/c1-13(17-10-22(28)24-11-17)29-20-9-16(8-19-18(20)4-3-7-23-19)15-5-6-21-26-25-14(2)27(21)12-15/h3-9,12-13,17H,10-11H2,1-2H3,(H,24,28)/t13-,17-/m1/s1" O32 InChIKey InChI 1.03 SWYIYUTZOKDDCD-CXAGYDPISA-N O32 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[C@H]5CNC(=O)C5" O32 SMILES CACTVS 3.385 "C[CH](Oc1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CNC(=O)C5" O32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)O[C@H](C)[C@@H]5CC(=O)NC5" O32 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)OC(C)C5CC(=O)NC5" # _pdbx_chem_comp_identifier.comp_id O32 _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 "(4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-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 O32 "Create component" 2020-01-21 PDBE O32 "Initial release" 2020-07-08 RCSB ##