data_BOF # _chem_comp.id BOF _chem_comp.name "(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-26 _chem_comp.pdbx_modified_date 2020-02-21 _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 387.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BOF _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 6JI4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BOF C11 C1 C 0 1 N N N 14.049 43.984 1.320 2.762 3.143 1.077 C11 BOF 1 BOF C12 C2 C 0 1 N N N 15.657 39.759 0.521 5.536 -0.126 -1.269 C12 BOF 2 BOF C14 C3 C 0 1 N N N 14.586 39.615 -2.390 3.980 -1.239 0.684 C14 BOF 3 BOF C15 C4 C 0 1 Y N N 9.541 39.215 -0.700 -1.494 -1.675 -0.062 C15 BOF 4 BOF C01 C5 C 0 1 Y N N 10.491 41.228 0.810 -0.563 0.578 0.445 C01 BOF 5 BOF C02 C6 C 0 1 Y N N 10.656 40.159 -0.304 -0.353 -0.740 0.034 C02 BOF 6 BOF C03 C7 C 0 1 Y N N 11.974 39.928 -1.070 0.934 -1.174 -0.286 C03 BOF 7 BOF C04 C8 C 0 1 Y N N 13.161 40.818 -0.716 2.000 -0.296 -0.195 C04 BOF 8 BOF C05 C9 C 0 1 Y N N 13.029 41.876 0.363 1.781 1.021 0.214 C05 BOF 9 BOF C06 C10 C 0 1 Y N N 11.710 42.112 1.136 0.502 1.451 0.533 C06 BOF 10 BOF N07 N1 N 0 1 N N N 14.439 40.673 -1.395 3.292 -0.728 -0.509 N07 BOF 11 BOF C08 C11 C 0 1 N N R 15.569 40.912 -0.538 4.078 0.324 -1.159 C08 BOF 12 BOF C09 C12 C 0 1 N N N 15.518 42.255 0.171 4.007 1.595 -0.352 C09 BOF 13 BOF N10 N2 N 0 1 N N N 14.215 42.705 0.621 2.865 1.906 0.299 N10 BOF 14 BOF O13 O1 O 0 1 N N N 16.492 42.903 0.345 4.968 2.332 -0.288 O13 BOF 15 BOF N16 N3 N 0 1 Y N N 8.855 38.449 0.105 -1.428 -2.987 -0.108 N16 BOF 16 BOF N17 N4 N 0 1 Y N N 7.999 37.730 -0.671 -2.613 -3.480 -0.189 N17 BOF 17 BOF C18 C13 C 0 1 Y N N 8.206 38.073 -1.932 -3.499 -2.520 -0.199 C18 BOF 18 BOF N19 N5 N 0 1 Y N N 9.180 38.973 -1.962 -2.822 -1.339 -0.113 N19 BOF 19 BOF C20 C14 C 0 1 Y N N 9.684 39.652 -3.147 -3.371 -0.049 -0.090 C20 BOF 20 BOF C21 C15 C 0 1 Y N N 10.440 38.925 -4.259 -4.115 0.371 1.004 C21 BOF 21 BOF C22 C16 C 0 1 Y N N 10.909 39.746 -5.460 -4.654 1.642 1.024 C22 BOF 22 BOF C23 C17 C 0 1 Y N N 10.619 41.247 -5.520 -4.453 2.497 -0.045 C23 BOF 23 BOF C24 C18 C 0 1 Y N N 9.863 41.965 -4.409 -3.713 2.081 -1.137 C24 BOF 24 BOF C25 C19 C 0 1 Y N N 9.394 41.152 -3.211 -3.167 0.812 -1.160 C25 BOF 25 BOF C26 C20 C 0 1 N N N 11.091 42.071 -6.720 -5.043 3.883 -0.021 C26 BOF 26 BOF C27 C21 C 0 1 N N N 7.495 37.532 -3.183 -4.994 -2.688 -0.285 C27 BOF 27 BOF C28 C22 C 0 1 N N N 14.099 39.664 -3.837 3.301 -2.367 1.463 C28 BOF 28 BOF C29 C23 C 0 1 N N N 15.591 39.531 -3.531 4.545 -2.659 0.621 C29 BOF 29 BOF H1 H1 H 0 1 N N N 12.988 44.130 1.571 3.076 2.954 2.104 H1 BOF 30 BOF H2 H2 H 0 1 N N N 14.646 43.977 2.244 3.404 3.905 0.635 H2 BOF 31 BOF H3 H3 H 0 1 N N N 14.388 44.804 0.670 1.729 3.490 1.072 H3 BOF 32 BOF H4 H4 H 0 1 N N N 16.519 39.933 1.182 5.591 -1.040 -1.861 H4 BOF 33 BOF H5 H5 H 0 1 N N N 14.734 39.740 1.119 6.123 0.655 -1.753 H5 BOF 34 BOF H6 H6 H 0 1 N N N 15.779 38.796 0.005 5.935 -0.315 -0.272 H6 BOF 35 BOF H7 H7 H 0 1 N N N 14.408 38.621 -1.954 4.541 -0.499 1.256 H7 BOF 36 BOF H8 H8 H 0 1 N N N 9.556 41.347 1.337 -1.559 0.915 0.689 H8 BOF 37 BOF H9 H9 H 0 1 N N N 12.054 39.164 -1.829 1.098 -2.193 -0.604 H9 BOF 38 BOF H10 H10 H 0 1 N N N 11.645 42.882 1.890 0.338 2.471 0.847 H10 BOF 39 BOF H11 H11 H 0 1 N N N 16.490 40.879 -1.139 3.682 0.507 -2.158 H11 BOF 40 BOF H12 H12 H 0 1 N N N 10.637 37.865 -4.198 -4.273 -0.296 1.839 H12 BOF 41 BOF H13 H13 H 0 1 N N N 11.445 39.267 -6.266 -5.233 1.970 1.875 H13 BOF 42 BOF H14 H14 H 0 1 N N N 9.665 43.025 -4.470 -3.559 2.750 -1.970 H14 BOF 43 BOF H15 H15 H 0 1 N N N 8.857 41.634 -2.407 -2.588 0.488 -2.012 H15 BOF 44 BOF H16 H16 H 0 1 N N N 10.308 42.076 -7.493 -4.330 4.573 0.430 H16 BOF 45 BOF H17 H17 H 0 1 N N N 11.295 43.103 -6.398 -5.263 4.202 -1.039 H17 BOF 46 BOF H18 H18 H 0 1 N N N 12.009 41.627 -7.131 -5.962 3.877 0.565 H18 BOF 47 BOF H19 H19 H 0 1 N N N 6.749 36.781 -2.885 -5.409 -2.767 0.719 H19 BOF 48 BOF H20 H20 H 0 1 N N N 6.993 38.359 -3.706 -5.428 -1.825 -0.791 H20 BOF 49 BOF H21 H21 H 0 1 N N N 8.234 37.069 -3.853 -5.226 -3.593 -0.847 H21 BOF 50 BOF H22 H22 H 0 1 N N N 13.704 40.602 -4.254 3.415 -2.370 2.547 H22 BOF 51 BOF H23 H23 H 0 1 N N N 13.546 38.813 -4.261 2.343 -2.731 1.090 H23 BOF 52 BOF H24 H24 H 0 1 N N N 16.112 38.584 -3.736 4.406 -3.215 -0.307 H24 BOF 53 BOF H25 H25 H 0 1 N N N 16.270 40.374 -3.729 5.477 -2.854 1.150 H25 BOF 54 # # 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 BOF C26 C23 SING N N 1 BOF C23 C22 DOUB Y N 2 BOF C23 C24 SING Y N 3 BOF C22 C21 SING Y N 4 BOF C24 C25 DOUB Y N 5 BOF C21 C20 DOUB Y N 6 BOF C28 C29 SING N N 7 BOF C28 C14 SING N N 8 BOF C29 C14 SING N N 9 BOF C25 C20 SING Y N 10 BOF C27 C18 SING N N 11 BOF C20 N19 SING N N 12 BOF C14 N07 SING N N 13 BOF N19 C18 SING Y N 14 BOF N19 C15 SING Y N 15 BOF C18 N17 DOUB Y N 16 BOF N07 C04 SING N N 17 BOF N07 C08 SING N N 18 BOF C03 C04 DOUB Y N 19 BOF C03 C02 SING Y N 20 BOF C04 C05 SING Y N 21 BOF C15 C02 SING N N 22 BOF C15 N16 DOUB Y N 23 BOF N17 N16 SING Y N 24 BOF C08 C09 SING N N 25 BOF C08 C12 SING N N 26 BOF C02 C01 DOUB Y N 27 BOF C09 O13 DOUB N N 28 BOF C09 N10 SING N N 29 BOF C05 N10 SING N N 30 BOF C05 C06 DOUB Y N 31 BOF N10 C11 SING N N 32 BOF C01 C06 SING Y N 33 BOF C11 H1 SING N N 34 BOF C11 H2 SING N N 35 BOF C11 H3 SING N N 36 BOF C12 H4 SING N N 37 BOF C12 H5 SING N N 38 BOF C12 H6 SING N N 39 BOF C14 H7 SING N N 40 BOF C01 H8 SING N N 41 BOF C03 H9 SING N N 42 BOF C06 H10 SING N N 43 BOF C08 H11 SING N N 44 BOF C21 H12 SING N N 45 BOF C22 H13 SING N N 46 BOF C24 H14 SING N N 47 BOF C25 H15 SING N N 48 BOF C26 H16 SING N N 49 BOF C26 H17 SING N N 50 BOF C26 H18 SING N N 51 BOF C27 H19 SING N N 52 BOF C27 H20 SING N N 53 BOF C27 H21 SING N N 54 BOF C28 H22 SING N N 55 BOF C28 H23 SING N N 56 BOF C29 H24 SING N N 57 BOF C29 H25 SING N N 58 # # 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 BOF SMILES ACDLabs 12.01 "CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O" BOF InChI InChI 1.03 "InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1" BOF InChIKey InChI 1.03 FHWAFMUGPZBZHB-OAHLLOKOSA-N BOF SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5" BOF SMILES CACTVS 3.385 "C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5" BOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N([C@@H](C(=O)N4C)C)C5CC5)C" BOF SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N(C(C(=O)N4C)C)C5CC5)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 BOF "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one" BOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3~{H}-quinoxalin-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 BOF "Create component" 2019-02-26 PDBJ BOF "Initial release" 2020-02-26 RCSB ##