data_QT4 # _chem_comp.id QT4 _chem_comp.name "~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 B F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-17 _chem_comp.pdbx_modified_date 2020-05-01 _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 292.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QT4 _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 6V9V _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 QT4 C10 C1 C 0 1 Y N N 168.518 116.927 160.264 0.759 2.002 -0.004 C10 QT4 1 QT4 B01 B1 B 0 1 N N N 170.674 117.890 160.974 0.296 -0.435 0.603 B01 QT4 2 QT4 C03 C2 C 0 1 Y N N 170.105 115.604 161.660 2.589 0.381 -0.172 C03 QT4 3 QT4 C04 C3 C 0 1 Y N N 170.636 114.543 162.400 3.766 -0.167 -0.525 C04 QT4 4 QT4 C05 C4 C 0 1 N N N 169.980 113.188 162.637 5.003 0.579 -0.958 C05 QT4 5 QT4 C06 C5 C 0 1 Y N N 171.872 114.975 162.868 3.631 -1.565 -0.414 C06 QT4 6 QT4 C07 C6 C 0 1 Y N N 172.037 116.269 162.397 2.373 -1.818 0.003 C07 QT4 7 QT4 C08 C7 C 0 1 N N N 173.254 117.152 162.660 1.785 -3.182 0.258 C08 QT4 8 QT4 C09 C8 C 0 1 N N N 168.846 115.701 160.955 2.255 1.852 -0.136 C09 QT4 9 QT4 C12 C9 C 0 1 Y N N 168.851 118.951 159.570 -1.371 1.500 0.347 C12 QT4 10 QT4 C13 C10 C 0 1 N N N 169.519 120.296 159.339 -2.625 0.726 0.663 C13 QT4 11 QT4 C15 C11 C 0 1 N N N 167.700 121.938 158.913 -4.231 -0.682 -0.510 C15 QT4 12 QT4 C17 C12 C 0 1 N N N 167.549 122.139 160.417 -4.734 -1.356 -1.761 C17 QT4 13 QT4 C25 C13 C 0 1 Y N N 167.605 118.579 159.088 -1.309 2.810 0.032 C25 QT4 14 QT4 C26 C14 C 0 1 Y N N 167.383 117.280 159.525 0.046 3.129 -0.187 C26 QT4 15 QT4 F27 F1 F 0 1 N N N 170.652 119.085 162.135 -0.524 -1.288 -0.088 F27 QT4 16 QT4 F28 F2 F 0 1 N N N 171.857 118.097 159.821 0.197 -0.690 1.946 F28 QT4 17 QT4 N02 N1 N 0 1 Y N N 170.958 116.603 161.680 1.727 -0.629 0.153 N02 QT4 18 QT4 N11 N2 N 0 1 Y N N 169.356 117.940 160.267 -0.107 0.996 0.322 N11 QT4 19 QT4 N14 N3 N 0 1 N N N 168.692 121.018 158.402 -3.114 0.071 -0.553 N14 QT4 20 QT4 O16 O1 O 0 1 N N N 167.007 122.535 158.167 -4.831 -0.817 0.535 O16 QT4 21 QT4 H1 H1 H 0 1 N N N 170.276 112.492 161.838 5.615 0.805 -0.085 H1 QT4 22 QT4 H2 H2 H 0 1 N N N 170.304 112.789 163.609 5.574 -0.037 -1.652 H2 QT4 23 QT4 H3 H3 H 0 1 N N N 168.886 113.305 162.635 4.713 1.508 -1.450 H3 QT4 24 QT4 H4 H4 H 0 1 N N N 172.566 114.414 163.477 4.395 -2.300 -0.624 H4 QT4 25 QT4 H5 H5 H 0 1 N N N 173.093 117.734 163.579 1.958 -3.463 1.297 H5 QT4 26 QT4 H6 H6 H 0 1 N N N 174.147 116.520 162.778 0.713 -3.158 0.061 H6 QT4 27 QT4 H7 H7 H 0 1 N N N 173.399 117.838 161.812 2.259 -3.911 -0.399 H7 QT4 28 QT4 H8 H8 H 0 1 N N N 168.050 115.525 161.693 2.590 2.326 -1.059 H8 QT4 29 QT4 H9 H9 H 0 1 N N N 168.835 114.896 160.205 2.746 2.318 0.718 H9 QT4 30 QT4 H10 H10 H 0 1 N N N 170.526 120.152 158.922 -2.405 -0.028 1.419 H10 QT4 31 QT4 H11 H11 H 0 1 N N N 169.591 120.851 160.286 -3.387 1.408 1.040 H11 QT4 32 QT4 H12 H12 H 0 1 N N N 166.751 122.871 160.611 -4.069 -1.121 -2.592 H12 QT4 33 QT4 H13 H13 H 0 1 N N N 167.290 121.181 160.891 -4.757 -2.435 -1.608 H13 QT4 34 QT4 H14 H14 H 0 1 N N N 168.497 122.510 160.834 -5.739 -1.000 -1.987 H14 QT4 35 QT4 H15 H15 H 0 1 N N N 166.938 119.182 158.490 -2.145 3.492 -0.036 H15 QT4 36 QT4 H16 H16 H 0 1 N N N 166.514 116.668 159.334 0.440 4.099 -0.453 H16 QT4 37 QT4 H17 H17 H 0 1 N N N 168.803 120.884 157.417 -2.633 0.179 -1.389 H17 QT4 38 # # 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 QT4 O16 C15 DOUB N N 1 QT4 N14 C15 SING N N 2 QT4 N14 C13 SING N N 3 QT4 C15 C17 SING N N 4 QT4 C25 C26 SING Y N 5 QT4 C25 C12 DOUB Y N 6 QT4 C13 C12 SING N N 7 QT4 C26 C10 DOUB Y N 8 QT4 C12 N11 SING Y N 9 QT4 F28 B01 SING N N 10 QT4 C10 N11 SING Y N 11 QT4 C10 C09 SING N N 12 QT4 N11 B01 SING N N 13 QT4 C09 C03 SING N N 14 QT4 B01 N02 SING N N 15 QT4 B01 F27 SING N N 16 QT4 C03 N02 SING Y N 17 QT4 C03 C04 DOUB Y N 18 QT4 N02 C07 SING Y N 19 QT4 C07 C08 SING N N 20 QT4 C07 C06 DOUB Y N 21 QT4 C04 C05 SING N N 22 QT4 C04 C06 SING Y N 23 QT4 C05 H1 SING N N 24 QT4 C05 H2 SING N N 25 QT4 C05 H3 SING N N 26 QT4 C06 H4 SING N N 27 QT4 C08 H5 SING N N 28 QT4 C08 H6 SING N N 29 QT4 C08 H7 SING N N 30 QT4 C09 H8 SING N N 31 QT4 C09 H9 SING N N 32 QT4 C13 H10 SING N N 33 QT4 C13 H11 SING N N 34 QT4 C17 H12 SING N N 35 QT4 C17 H13 SING N N 36 QT4 C17 H14 SING N N 37 QT4 C25 H15 SING N N 38 QT4 C26 H16 SING N N 39 QT4 N14 H17 SING N N 40 # # 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 QT4 InChI InChI 1.03 "InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)" QT4 InChIKey InChI 1.03 ICEVSDSYCIWMTJ-UHFFFAOYSA-N QT4 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12" QT4 SMILES CACTVS 3.385 "CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12" QT4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F" QT4 SMILES "OpenEye OEToolkits" 2.0.7 "B1(n2c(cc(c2Cc3n1c(cc3)CNC(=O)C)C)C)(F)F" # _pdbx_chem_comp_identifier.comp_id QT4 _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 "~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QT4 "Create component" 2019-12-17 RCSB QT4 "Initial release" 2020-05-06 RCSB ##