data_5QQ # _chem_comp.id 5QQ _chem_comp.name "6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H11 F3 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-11 _chem_comp.pdbx_modified_date 2016-10-14 _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 392.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QQ _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 5EOB _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 5QQ C13 C1 C 0 1 N N N 1.780 11.680 30.616 1.138 0.673 0.299 C13 5QQ 1 5QQ C17 C2 C 0 1 Y N N 0.586 13.763 29.884 3.249 0.462 1.635 C17 5QQ 2 5QQ C21 C3 C 0 1 Y N N -4.126 14.378 30.624 7.488 0.369 -0.395 C21 5QQ 3 5QQ C22 C4 C 0 1 Y N N -4.235 13.124 31.233 6.941 0.484 -1.670 C22 5QQ 4 5QQ C24 C5 C 0 1 Y N N -1.859 12.806 30.862 4.782 0.535 -0.672 C24 5QQ 5 5QQ C28 C6 C 0 1 Y N N -1.661 7.954 29.217 -4.333 1.267 -0.014 C28 5QQ 6 5QQ F01 F1 F 0 1 N N N -4.120 5.300 28.922 -7.878 2.020 -0.190 F01 5QQ 7 5QQ C02 C7 C 0 1 Y N N -3.051 6.074 28.665 -6.724 1.317 -0.161 C02 5QQ 8 5QQ C03 C8 C 0 1 Y N N -2.237 5.787 27.584 -6.756 -0.066 -0.247 C03 5QQ 9 5QQ C04 C9 C 0 1 Y N N -1.137 6.589 27.315 -5.581 -0.788 -0.206 C04 5QQ 10 5QQ C05 C10 C 0 1 Y N N -0.848 7.667 28.133 -4.360 -0.124 -0.094 C05 5QQ 11 5QQ C06 C11 C 0 1 Y N N 0.262 8.473 27.881 -3.094 -0.896 -0.062 C06 5QQ 12 5QQ C07 C12 C 0 1 Y N N 1.010 8.317 26.700 -3.121 -2.306 -0.150 C07 5QQ 13 5QQ N08 N1 N 0 1 Y N N 2.085 9.111 26.478 -2.012 -3.001 -0.123 N08 5QQ 14 5QQ C09 C13 C 0 1 Y N N 2.436 10.050 27.420 -0.825 -2.394 -0.012 C09 5QQ 15 5QQ N10 N2 N 0 1 Y N N 3.462 10.974 27.440 0.422 -2.833 0.039 N10 5QQ 16 5QQ N11 N3 N 0 1 Y N N 3.352 11.675 28.597 1.226 -1.835 0.150 N11 5QQ 17 5QQ C12 C14 C 0 1 Y N N 2.283 11.212 29.272 0.555 -0.712 0.177 C12 5QQ 18 5QQ F14 F2 F 0 1 N N N 2.717 12.455 31.164 0.783 1.429 -0.823 F14 5QQ 19 5QQ F15 F3 F 0 1 N N N 1.546 10.617 31.396 0.640 1.288 1.452 F15 5QQ 20 5QQ C16 C15 C 0 1 Y N N 0.524 12.505 30.486 2.639 0.579 0.387 C16 5QQ 21 5QQ C18 C16 C 0 1 Y N N -0.559 14.547 29.767 4.602 0.381 1.750 C18 5QQ 22 5QQ C19 C17 C 0 1 Y N N -1.794 14.050 30.277 5.404 0.416 0.596 C19 5QQ 23 5QQ N20 N4 N 0 1 Y N N -2.933 14.817 30.161 6.736 0.338 0.679 N20 5QQ 24 5QQ C23 C18 C 0 1 Y N N -3.109 12.311 31.361 5.586 0.568 -1.826 C23 5QQ 25 5QQ C25 C19 C 0 1 Y N N -0.683 12.013 30.980 3.382 0.610 -0.753 C25 5QQ 26 5QQ N26 N5 N 0 1 Y N N 1.719 10.198 28.542 -0.762 -1.022 0.076 N26 5QQ 27 5QQ N27 N6 N 0 1 Y N N 0.616 9.401 28.793 -1.939 -0.269 0.043 N27 5QQ 28 5QQ C29 C20 C 0 1 Y N N -2.766 7.159 29.480 -5.514 1.981 -0.044 C29 5QQ 29 5QQ H1 H1 H 0 1 N N N 1.529 14.131 29.506 2.637 0.439 2.525 H1 5QQ 30 5QQ H2 H2 H 0 1 N N N -5.002 15.002 30.522 8.561 0.303 -0.287 H2 5QQ 31 5QQ H3 H3 H 0 1 N N N -5.191 12.785 31.604 7.587 0.507 -2.536 H3 5QQ 32 5QQ H4 H4 H 0 1 N N N -1.435 8.795 29.856 -3.390 1.785 0.077 H4 5QQ 33 5QQ H5 H5 H 0 1 N N N -2.457 4.940 26.951 -7.701 -0.579 -0.338 H5 5QQ 34 5QQ H6 H6 H 0 1 N N N -0.506 6.372 26.466 -5.606 -1.866 -0.273 H6 5QQ 35 5QQ H7 H7 H 0 1 N N N 0.729 7.568 25.974 -4.068 -2.817 -0.241 H7 5QQ 36 5QQ H8 H8 H 0 1 N N N -0.512 15.518 29.296 5.058 0.291 2.725 H8 5QQ 37 5QQ H9 H9 H 0 1 N N N -3.177 11.337 31.823 5.145 0.658 -2.807 H9 5QQ 38 5QQ H10 H10 H 0 1 N N N -0.725 11.040 31.447 2.898 0.701 -1.714 H10 5QQ 39 5QQ H11 H11 H 0 1 N N N -3.405 7.385 30.321 -5.494 3.058 0.023 H11 5QQ 40 # 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 5QQ N08 C07 DOUB Y N 1 5QQ N08 C09 SING Y N 2 5QQ C07 C06 SING Y N 3 5QQ C04 C03 DOUB Y N 4 5QQ C04 C05 SING Y N 5 5QQ C09 N10 DOUB Y N 6 5QQ C09 N26 SING Y N 7 5QQ N10 N11 SING Y N 8 5QQ C03 C02 SING Y N 9 5QQ C06 C05 SING N N 10 5QQ C06 N27 DOUB Y N 11 5QQ C05 C28 DOUB Y N 12 5QQ N26 N27 SING Y N 13 5QQ N26 C12 SING Y N 14 5QQ N11 C12 DOUB Y N 15 5QQ C02 F01 SING N N 16 5QQ C02 C29 DOUB Y N 17 5QQ C28 C29 SING Y N 18 5QQ C12 C13 SING N N 19 5QQ C18 C17 DOUB Y N 20 5QQ C18 C19 SING Y N 21 5QQ C17 C16 SING Y N 22 5QQ N20 C19 DOUB Y N 23 5QQ N20 C21 SING Y N 24 5QQ C19 C24 SING Y N 25 5QQ C16 C13 SING N N 26 5QQ C16 C25 DOUB Y N 27 5QQ C13 F14 SING N N 28 5QQ C13 F15 SING N N 29 5QQ C21 C22 DOUB Y N 30 5QQ C24 C25 SING Y N 31 5QQ C24 C23 DOUB Y N 32 5QQ C22 C23 SING Y N 33 5QQ C17 H1 SING N N 34 5QQ C21 H2 SING N N 35 5QQ C22 H3 SING N N 36 5QQ C28 H4 SING N N 37 5QQ C03 H5 SING N N 38 5QQ C04 H6 SING N N 39 5QQ C07 H7 SING N N 40 5QQ C18 H8 SING N N 41 5QQ C23 H9 SING N N 42 5QQ C25 H10 SING N N 43 5QQ C29 H11 SING N N 44 # 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 5QQ InChI InChI 1.03 "InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H" 5QQ InChIKey InChI 1.03 XQEJWZGYFBXKIF-UHFFFAOYSA-N 5QQ SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4" 5QQ SMILES CACTVS 3.385 "Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4" 5QQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F" 5QQ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F" # 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 5QQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5QQ "Create component" 2015-11-11 RCSB 5QQ "Initial release" 2016-10-19 RCSB #