data_5VS # _chem_comp.id 5VS _chem_comp.name "2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 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 2015-12-11 _chem_comp.pdbx_modified_date 2016-05-06 _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 399.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VS _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 5F9E _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 5VS C5 C1 C 0 1 N N N 27.571 75.942 26.111 3.299 1.776 -0.990 C5 5VS 1 5VS C7 C2 C 0 1 Y N N 26.778 76.172 27.355 1.861 1.454 -0.925 C7 5VS 2 5VS C8 C3 C 0 1 Y N N 25.871 75.211 27.838 0.942 2.056 -1.783 C8 5VS 3 5VS C10 C4 C 0 1 Y N N 25.279 76.679 29.648 -0.821 0.815 -0.739 C10 5VS 4 5VS C15 C5 C 0 1 Y N N 26.753 80.615 27.986 1.795 -2.322 0.118 C15 5VS 5 5VS C17 C6 C 0 1 Y N N 25.635 82.546 28.884 0.028 -3.293 -1.174 C17 5VS 6 5VS C20 C7 C 0 1 Y N N 25.703 80.385 27.135 1.542 -3.220 1.138 C20 5VS 7 5VS C22 C8 C 0 1 Y N N 24.077 78.213 31.223 -3.020 0.799 0.418 C22 5VS 8 5VS C24 C9 C 0 1 Y N N 23.498 80.535 31.335 -3.924 1.571 2.480 C24 5VS 9 5VS C1 C10 C 0 1 N N N 30.124 77.407 27.308 4.493 0.060 2.041 C1 5VS 10 5VS C2 C11 C 0 1 N N N 28.913 77.924 26.581 3.435 0.834 1.253 C2 5VS 11 5VS C3 C12 C 0 1 N N N 29.340 79.122 25.680 2.861 1.941 2.138 C3 5VS 12 5VS N4 N1 N 0 1 N N N 28.536 76.790 25.760 4.061 1.438 0.077 N4 5VS 13 5VS O6 O1 O 0 1 N N N 27.365 75.035 25.341 3.782 2.318 -1.966 O6 5VS 14 5VS C9 C13 C 0 1 Y N N 25.129 75.471 28.966 -0.384 1.736 -1.688 C9 5VS 15 5VS C11 C14 C 0 1 Y N N 26.202 77.628 29.186 0.083 0.205 0.120 C11 5VS 16 5VS C12 C15 C 0 1 Y N N 26.946 77.400 28.042 1.430 0.518 0.033 C12 5VS 17 5VS N13 N2 N 0 1 N N N 27.852 78.346 27.525 2.358 -0.081 0.869 N13 5VS 18 5VS C14 C16 C 0 1 N N N 27.970 79.726 28.014 2.898 -1.306 0.265 C14 5VS 19 5VS C16 C17 C 0 1 Y N N 26.732 81.693 28.870 1.040 -2.361 -1.039 C16 5VS 20 5VS C18 C18 C 0 1 Y N N 24.582 82.316 28.017 -0.229 -4.186 -0.151 C18 5VS 21 5VS C19 C19 C 0 1 Y N N 24.602 81.236 27.145 0.530 -4.152 1.004 C19 5VS 22 5VS N21 N3 N 0 1 N N N 24.565 76.952 30.825 -2.179 0.501 -0.653 N21 5VS 23 5VS C23 C20 C 0 1 Y N N 24.098 79.466 30.651 -2.833 1.441 1.632 C23 5VS 24 5VS C25 C21 C 0 1 Y N N 22.899 80.308 32.577 -5.148 1.063 2.091 C25 5VS 25 5VS N26 N4 N 0 1 Y N N 22.894 79.079 33.111 -5.297 0.451 0.931 N26 5VS 26 5VS C27 C22 C 0 1 Y N N 23.455 78.040 32.479 -4.287 0.308 0.089 C27 5VS 27 5VS N28 N5 N 0 1 N N N 23.571 76.681 32.803 -4.175 -0.271 -1.169 N28 5VS 28 5VS C30 C23 C 0 1 N N N 24.240 76.059 31.805 -2.903 -0.141 -1.589 C30 5VS 29 5VS O31 O2 O 0 1 N N N 24.501 74.868 31.794 -2.472 -0.544 -2.653 O31 5VS 30 5VS H1 H1 H 0 1 N N N 25.758 74.269 27.323 1.276 2.772 -2.519 H1 5VS 31 5VS H2 H2 H 0 1 N N N 25.605 83.382 29.567 -0.562 -3.322 -2.078 H2 5VS 32 5VS H3 H3 H 0 1 N N N 25.730 79.544 26.458 2.135 -3.193 2.040 H3 5VS 33 5VS H4 H4 H 0 1 N N N 23.499 81.526 30.905 -3.818 2.069 3.433 H4 5VS 34 5VS H5 H5 H 0 1 N N N 29.835 76.560 27.948 4.976 -0.666 1.387 H5 5VS 35 5VS H6 H6 H 0 1 N N N 30.876 77.074 26.577 5.240 0.754 2.426 H6 5VS 36 5VS H7 H7 H 0 1 N N N 30.548 78.209 27.931 4.018 -0.461 2.873 H7 5VS 37 5VS H8 H8 H 0 1 N N N 29.623 79.975 26.314 3.661 2.618 2.440 H8 5VS 38 5VS H9 H9 H 0 1 N N N 30.198 78.826 25.059 2.106 2.497 1.582 H9 5VS 39 5VS H10 H10 H 0 1 N N N 28.500 79.410 25.031 2.406 1.499 3.025 H10 5VS 40 5VS H11 H11 H 0 1 N N N 29.019 76.639 24.897 5.018 1.596 0.061 H11 5VS 41 5VS H12 H12 H 0 1 N N N 24.425 74.735 29.327 -1.097 2.202 -2.353 H12 5VS 42 5VS H13 H13 H 0 1 N N N 26.334 78.551 29.731 -0.262 -0.509 0.853 H13 5VS 43 5VS H14 H14 H 0 1 N N N 28.305 79.670 29.060 3.683 -1.711 0.904 H14 5VS 44 5VS H15 H15 H 0 1 N N N 28.744 80.219 27.407 3.312 -1.075 -0.717 H15 5VS 45 5VS H16 H16 H 0 1 N N N 27.562 81.864 29.539 1.240 -1.662 -1.838 H16 5VS 46 5VS H17 H17 H 0 1 N N N 23.734 82.985 28.018 -1.020 -4.914 -0.256 H17 5VS 47 5VS H18 H18 H 0 1 N N N 23.770 81.058 26.480 0.333 -4.854 1.801 H18 5VS 48 5VS H19 H19 H 0 1 N N N 24.569 79.623 29.692 -1.864 1.829 1.911 H19 5VS 49 5VS H20 H20 H 0 1 N N N 22.438 81.127 33.109 -5.999 1.167 2.748 H20 5VS 50 5VS H21 H21 H 0 1 N N N 23.219 76.245 33.631 -4.894 -0.697 -1.662 H21 5VS 51 # 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 5VS O6 C5 DOUB N N 1 5VS C3 C2 SING N N 2 5VS N4 C5 SING N N 3 5VS N4 C2 SING N N 4 5VS C5 C7 SING N N 5 5VS C2 C1 SING N N 6 5VS C2 N13 SING N N 7 5VS C20 C19 DOUB Y N 8 5VS C20 C15 SING Y N 9 5VS C19 C18 SING Y N 10 5VS C7 C8 DOUB Y N 11 5VS C7 C12 SING Y N 12 5VS N13 C14 SING N N 13 5VS N13 C12 SING N N 14 5VS C8 C9 SING Y N 15 5VS C15 C14 SING N N 16 5VS C15 C16 DOUB Y N 17 5VS C18 C17 DOUB Y N 18 5VS C12 C11 DOUB Y N 19 5VS C16 C17 SING Y N 20 5VS C9 C10 DOUB Y N 21 5VS C11 C10 SING Y N 22 5VS C10 N21 SING N N 23 5VS C23 C22 DOUB Y N 24 5VS C23 C24 SING Y N 25 5VS N21 C22 SING N N 26 5VS N21 C30 SING N N 27 5VS C22 C27 SING Y N 28 5VS C24 C25 DOUB Y N 29 5VS O31 C30 DOUB N N 30 5VS C30 N28 SING N N 31 5VS C27 N28 SING N N 32 5VS C27 N26 DOUB Y N 33 5VS C25 N26 SING Y N 34 5VS C8 H1 SING N N 35 5VS C17 H2 SING N N 36 5VS C20 H3 SING N N 37 5VS C24 H4 SING N N 38 5VS C1 H5 SING N N 39 5VS C1 H6 SING N N 40 5VS C1 H7 SING N N 41 5VS C3 H8 SING N N 42 5VS C3 H9 SING N N 43 5VS C3 H10 SING N N 44 5VS N4 H11 SING N N 45 5VS C9 H12 SING N N 46 5VS C11 H13 SING N N 47 5VS C14 H14 SING N N 48 5VS C14 H15 SING N N 49 5VS C16 H16 SING N N 50 5VS C18 H17 SING N N 51 5VS C19 H18 SING N N 52 5VS C23 H19 SING N N 53 5VS C25 H20 SING N N 54 5VS N28 H21 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 5VS InChI InChI 1.03 "InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)" 5VS InChIKey InChI 1.03 LOPPJVYTMBRTCK-UHFFFAOYSA-N 5VS SMILES_CANONICAL CACTVS 3.385 "CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45" 5VS SMILES CACTVS 3.385 "CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45" 5VS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)C" 5VS SMILES "OpenEye OEToolkits" 2.0.4 "CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)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 5VS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-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 5VS "Create component" 2015-12-11 RCSB 5VS "Initial release" 2016-05-11 RCSB #