data_7FV # _chem_comp.id 7FV _chem_comp.name "[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2017-02-17 _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 424.491 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FV _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 5M4N _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 7FV C1 C1 C 0 1 Y N N 34.612 -37.809 10.318 -2.287 -3.489 0.975 C1 7FV 1 7FV C2 C2 C 0 1 Y N N 34.151 -37.489 11.602 -3.181 -3.432 -0.084 C2 7FV 2 7FV C3 C3 C 0 1 Y N N 33.182 -36.490 11.758 -3.674 -2.209 -0.506 C3 7FV 3 7FV C4 C4 C 0 1 Y N N 32.679 -35.809 10.645 -3.264 -1.034 0.143 C4 7FV 4 7FV C5 C5 C 0 1 Y N N 33.146 -36.145 9.355 -2.363 -1.109 1.209 C5 7FV 5 7FV C6 C6 C 0 1 Y N N 34.129 -37.133 9.187 -1.884 -2.321 1.616 C6 7FV 6 7FV O7 O1 O 0 1 N N N 35.546 -38.770 10.166 -1.809 -4.689 1.393 O7 7FV 7 7FV O8 O2 O 0 1 N N N 32.727 -36.175 12.994 -4.548 -2.147 -1.542 O8 7FV 8 7FV C9 C7 C 0 1 N N N 31.612 -34.718 10.785 -3.781 0.273 -0.298 C9 7FV 9 7FV O10 O3 O 0 1 N N N 30.598 -35.034 11.380 -4.959 0.399 -0.574 O10 7FV 10 7FV N11 N1 N 0 1 N N N 31.762 -33.469 10.309 -2.950 1.328 -0.395 N11 7FV 11 7FV C12 C8 C 0 1 N N S 30.669 -32.449 10.340 -3.481 2.680 -0.617 C12 7FV 12 7FV C13 C9 C 0 1 N N N 30.726 -31.417 9.179 -2.748 3.634 0.335 C13 7FV 13 7FV C14 C10 C 0 1 N N N 31.569 -31.889 7.995 -1.263 3.649 -0.030 C14 7FV 14 7FV C15 C11 C 0 1 N N N 30.555 -31.733 11.662 -4.982 2.702 -0.317 C15 7FV 15 7FV C16 C12 C 0 1 Y N N 32.947 -33.061 9.740 -1.566 1.156 -0.280 C16 7FV 16 7FV C17 C13 C 0 1 Y N N 32.900 -32.285 8.598 -0.725 2.245 -0.108 C17 7FV 17 7FV C18 C14 C 0 1 Y N N 34.093 -31.852 8.026 0.639 2.047 0.001 C18 7FV 18 7FV C19 C15 C 0 1 Y N N 35.316 -32.210 8.575 1.168 0.760 -0.069 C19 7FV 19 7FV C20 C16 C 0 1 Y N N 35.360 -32.970 9.724 0.320 -0.332 -0.251 C20 7FV 20 7FV C21 C17 C 0 1 Y N N 34.172 -33.376 10.327 -1.038 -0.131 -0.353 C21 7FV 21 7FV C22 C18 C 0 1 Y N N 36.467 -31.717 7.988 2.631 0.552 0.048 C22 7FV 22 7FV N23 N2 N 0 1 Y N N 36.730 -30.430 8.336 3.235 -0.268 -0.791 N23 7FV 23 7FV C24 C19 C 0 1 Y N N 38.433 -31.756 6.572 4.690 1.059 1.161 C24 7FV 24 7FV C25 C20 C 0 1 Y N N 37.314 -32.414 7.093 3.343 1.237 1.046 C25 7FV 25 7FV C26 C21 C 0 1 Y N N 38.676 -30.427 6.948 5.325 0.173 0.268 C26 7FV 26 7FV C27 C22 C 0 1 Y N N 37.799 -29.776 7.846 4.551 -0.485 -0.721 C27 7FV 27 7FV C28 C23 C 0 1 Y N N 38.024 -28.454 8.237 5.187 -1.368 -1.611 C28 7FV 28 7FV C29 C24 C 0 1 Y N N 39.133 -27.780 7.722 6.528 -1.579 -1.511 C29 7FV 29 7FV C30 C25 C 0 1 Y N N 40.004 -28.415 6.829 7.287 -0.931 -0.538 C30 7FV 30 7FV C31 C26 C 0 1 Y N N 39.779 -29.739 6.436 6.706 -0.068 0.341 C31 7FV 31 7FV C32 C27 C 0 1 N N N 37.072 -33.858 6.657 2.621 2.167 1.986 C32 7FV 32 7FV H1 H1 H 0 1 N N N 34.540 -38.009 12.465 -3.492 -4.341 -0.578 H1 7FV 33 7FV H2 H2 H 0 1 N N N 32.743 -35.638 8.491 -2.045 -0.207 1.711 H2 7FV 34 7FV H3 H3 H 0 1 N N N 34.507 -37.369 8.203 -1.188 -2.374 2.440 H3 7FV 35 7FV H4 H4 H 0 1 N N N 35.770 -39.132 11.015 -0.996 -4.964 0.948 H4 7FV 36 7FV H5 H5 H 0 1 N N N 31.903 -35.709 12.919 -5.476 -2.206 -1.277 H5 7FV 37 7FV H6 H6 H 0 1 N N N 29.726 -32.999 10.205 -3.307 2.980 -1.650 H6 7FV 38 7FV H7 H7 H 0 1 N N N 31.157 -30.481 9.564 -3.159 4.638 0.233 H7 7FV 39 7FV H8 H8 H 0 1 N N N 29.701 -31.231 8.826 -2.870 3.291 1.362 H8 7FV 40 7FV H9 H9 H 0 1 N N N 31.701 -31.076 7.265 -1.140 4.136 -0.998 H9 7FV 41 7FV H10 H10 H 0 1 N N N 31.096 -32.751 7.502 -0.709 4.206 0.725 H10 7FV 42 7FV H11 H11 H 0 1 N N N 30.515 -32.471 12.477 -5.165 2.240 0.653 H11 7FV 43 7FV H12 H12 H 0 1 N N N 31.429 -31.079 11.801 -5.334 3.733 -0.302 H12 7FV 44 7FV H13 H13 H 0 1 N N N 29.638 -31.126 11.672 -5.515 2.147 -1.090 H13 7FV 45 7FV H14 H14 H 0 1 N N N 34.066 -31.230 7.144 1.296 2.893 0.142 H14 7FV 46 7FV H15 H15 H 0 1 N N N 36.310 -33.249 10.154 0.726 -1.331 -0.308 H15 7FV 47 7FV H16 H16 H 0 1 N N N 34.200 -33.935 11.250 -1.695 -0.975 -0.498 H16 7FV 48 7FV H17 H17 H 0 1 N N N 39.100 -32.264 5.891 5.253 1.574 1.924 H17 7FV 49 7FV H18 H18 H 0 1 N N N 37.352 -27.962 8.925 4.614 -1.879 -2.371 H18 7FV 50 7FV H19 H19 H 0 1 N N N 39.321 -26.758 8.016 7.012 -2.258 -2.197 H19 7FV 51 7FV H20 H20 H 0 1 N N N 40.857 -27.879 6.440 8.349 -1.115 -0.481 H20 7FV 52 7FV H21 H21 H 0 1 N N N 40.451 -30.224 5.744 7.305 0.428 1.091 H21 7FV 53 7FV H22 H22 H 0 1 N N N 37.583 -34.542 7.351 2.535 3.152 1.528 H22 7FV 54 7FV H23 H23 H 0 1 N N N 35.992 -34.067 6.665 1.626 1.774 2.193 H23 7FV 55 7FV H24 H24 H 0 1 N N N 37.467 -34.005 5.641 3.181 2.247 2.918 H24 7FV 56 # 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 7FV C31 C30 DOUB Y N 1 7FV C31 C26 SING Y N 2 7FV C24 C26 DOUB Y N 3 7FV C24 C25 SING Y N 4 7FV C32 C25 SING N N 5 7FV C30 C29 SING Y N 6 7FV C26 C27 SING Y N 7 7FV C25 C22 DOUB Y N 8 7FV C29 C28 DOUB Y N 9 7FV C27 C28 SING Y N 10 7FV C27 N23 DOUB Y N 11 7FV C22 N23 SING Y N 12 7FV C22 C19 SING N N 13 7FV C14 C17 SING N N 14 7FV C14 C13 SING N N 15 7FV C18 C19 DOUB Y N 16 7FV C18 C17 SING Y N 17 7FV C19 C20 SING Y N 18 7FV C17 C16 DOUB Y N 19 7FV C13 C12 SING N N 20 7FV C6 C5 DOUB Y N 21 7FV C6 C1 SING Y N 22 7FV C5 C4 SING Y N 23 7FV C20 C21 DOUB Y N 24 7FV C16 N11 SING N N 25 7FV C16 C21 SING Y N 26 7FV O7 C1 SING N N 27 7FV N11 C12 SING N N 28 7FV N11 C9 SING N N 29 7FV C1 C2 DOUB Y N 30 7FV C12 C15 SING N N 31 7FV C4 C9 SING N N 32 7FV C4 C3 DOUB Y N 33 7FV C9 O10 DOUB N N 34 7FV C2 C3 SING Y N 35 7FV C3 O8 SING N N 36 7FV C2 H1 SING N N 37 7FV C5 H2 SING N N 38 7FV C6 H3 SING N N 39 7FV O7 H4 SING N N 40 7FV O8 H5 SING N N 41 7FV C12 H6 SING N N 42 7FV C13 H7 SING N N 43 7FV C13 H8 SING N N 44 7FV C14 H9 SING N N 45 7FV C14 H10 SING N N 46 7FV C15 H11 SING N N 47 7FV C15 H12 SING N N 48 7FV C15 H13 SING N N 49 7FV C18 H14 SING N N 50 7FV C20 H15 SING N N 51 7FV C21 H16 SING N N 52 7FV C24 H17 SING N N 53 7FV C28 H18 SING N N 54 7FV C29 H19 SING N N 55 7FV C30 H20 SING N N 56 7FV C31 H21 SING N N 57 7FV C32 H22 SING N N 58 7FV C32 H23 SING N N 59 7FV C32 H24 SING N N 60 # 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 7FV InChI InChI 1.03 "InChI=1S/C27H24N2O3/c1-16-13-18-5-3-4-6-23(18)28-26(16)20-9-12-24-19(14-20)8-7-17(2)29(24)27(32)22-11-10-21(30)15-25(22)31/h3-6,9-15,17,30-31H,7-8H2,1-2H3/t17-/m0/s1" 7FV InChIKey InChI 1.03 ZPNZQVNPYMEKML-KRWDZBQOSA-N 7FV SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C" 7FV SMILES CACTVS 3.385 "C[CH]1CCc2cc(ccc2N1C(=O)c3ccc(O)cc3O)c4nc5ccccc5cc4C" 7FV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2ccccc2nc1c3ccc4c(c3)CC[C@@H](N4C(=O)c5ccc(cc5O)O)C" 7FV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2ccccc2nc1c3ccc4c(c3)CCC(N4C(=O)c5ccc(cc5O)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 7FV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(oxidanyl)phenyl]-[(2~{S})-2-methyl-6-(3-methylquinolin-2-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]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 7FV "Create component" 2016-10-19 RCSB 7FV "Initial release" 2017-02-22 RCSB #