data_D6Q # _chem_comp.id D6Q _chem_comp.name "2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 F5 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-03 _chem_comp.pdbx_modified_date 2018-11-23 _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 522.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D6Q _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 6FER _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 D6Q N3 N1 N 0 1 Y N N 51.067 -26.871 49.794 6.601 -0.808 0.669 N3 D6Q 1 D6Q C4 C1 C 0 1 Y N N 52.027 -26.679 48.829 6.234 -2.010 1.100 C4 D6Q 2 D6Q C7 C2 C 0 1 Y N N 53.582 -25.714 47.457 4.946 -3.907 1.274 C7 D6Q 3 D6Q C8 C3 C 0 1 Y N N 52.636 -25.412 48.502 5.057 -2.613 0.608 C8 D6Q 4 D6Q C10 C4 C 0 1 N N N 50.661 -23.322 50.965 3.934 0.090 -1.746 C10 D6Q 5 D6Q N12 N2 N 0 1 N N N 51.244 -22.928 52.186 2.611 0.274 -1.569 N12 D6Q 6 D6Q C13 C5 C 0 1 N N N 50.712 -21.694 52.772 1.838 1.097 -2.509 C13 D6Q 7 D6Q C15 C6 C 0 1 N N N 52.957 -20.560 52.137 0.266 1.520 -0.617 C15 D6Q 8 D6Q C17 C7 C 0 1 N N N 52.744 -23.040 52.352 1.915 -0.349 -0.435 C17 D6Q 9 D6Q C21 C8 C 0 1 N N N 53.384 -20.235 53.573 -0.770 0.600 -1.217 C21 D6Q 10 D6Q C24 C9 C 0 1 N N N 55.815 -18.560 54.918 -3.641 -0.568 -0.195 C24 D6Q 11 D6Q C28 C10 C 0 1 N N N 57.938 -19.142 57.456 -6.496 -2.905 0.268 C28 D6Q 12 D6Q C1 C11 C 0 1 Y N N 51.234 -24.439 50.179 4.713 -0.675 -0.752 C1 D6Q 13 D6Q C14 C12 C 0 1 N N N 51.397 -20.508 52.043 1.092 2.178 -1.719 C14 D6Q 14 D6Q C16 C13 C 0 1 N N N 53.521 -21.878 51.676 1.168 0.739 0.343 C16 D6Q 15 D6Q C18 C14 C 0 1 Y N N 53.533 -19.400 51.406 -0.536 2.554 0.131 C18 D6Q 16 D6Q C19 C15 C 0 1 Y N N 53.896 -18.389 52.310 -1.871 2.217 -0.056 C19 D6Q 17 D6Q C2 C16 C 0 1 Y N N 50.707 -25.740 50.434 5.894 -0.145 -0.215 C2 D6Q 18 D6Q C23 C17 C 0 1 N N N 54.317 -18.278 54.816 -3.246 0.453 -1.230 C23 D6Q 19 D6Q C27 C18 C 0 1 N N N 57.871 -18.229 56.221 -5.167 -2.260 0.668 C27 D6Q 20 D6Q C32 C19 C 0 1 Y N N 54.273 -17.148 51.906 -2.856 3.010 0.530 C32 D6Q 21 D6Q C33 C20 C 0 1 Y N N 54.319 -16.880 50.533 -2.506 4.112 1.282 C33 D6Q 22 D6Q C34 C21 C 0 1 Y N N 54.013 -17.862 49.622 -1.173 4.440 1.462 C34 D6Q 23 D6Q C35 C22 C 0 1 Y N N 53.623 -19.155 50.070 -0.186 3.656 0.882 C35 D6Q 24 D6Q C9 C23 C 0 1 Y N N 52.218 -24.254 49.206 4.282 -1.935 -0.335 C9 D6Q 25 D6Q F29 F1 F 0 1 N N N 57.656 -18.503 58.584 -6.862 -3.853 1.229 F29 D6Q 26 D6Q F30 F2 F 0 1 N N N 57.026 -20.113 57.332 -7.486 -1.920 0.184 F30 D6Q 27 D6Q F31 F3 F 0 1 N N N 59.119 -19.729 57.657 -6.355 -3.531 -0.975 F31 D6Q 28 D6Q F36 F4 F 0 1 N N N 53.403 -20.103 49.198 1.117 3.971 1.055 F36 D6Q 29 D6Q F37 F5 F 0 1 N N N 54.086 -17.596 48.307 -0.835 5.521 2.199 F37 D6Q 30 D6Q N20 N3 N 0 1 N N N 53.860 -18.910 53.604 -1.974 1.071 -0.847 N20 D6Q 31 D6Q N26 N4 N 0 1 N N N 56.462 -18.032 56.023 -4.784 -1.267 -0.339 N26 D6Q 32 D6Q N5 N5 N 0 1 Y N N 52.609 -27.614 47.996 6.777 -2.891 1.994 N5 D6Q 33 D6Q N6 N6 N 0 1 Y N N 53.546 -27.021 47.175 5.968 -4.028 2.072 N6 D6Q 34 D6Q O11 O1 O 0 1 N N N 49.685 -22.738 50.560 4.486 0.553 -2.725 O11 D6Q 35 D6Q O22 O2 O 0 1 N N N 53.373 -20.909 54.588 -0.557 -0.378 -1.903 O22 D6Q 36 D6Q O25 O3 O 0 1 N N N 56.405 -19.210 54.054 -2.929 -0.761 0.768 O25 D6Q 37 D6Q H1 H1 H 0 1 N N N 54.224 -24.992 46.974 4.160 -4.633 1.131 H1 D6Q 38 D6Q H2 H2 H 0 1 N N N 50.941 -21.658 53.847 2.513 1.568 -3.224 H2 D6Q 39 D6Q H3 H3 H 0 1 N N N 49.623 -21.647 52.627 1.122 0.470 -3.041 H3 D6Q 40 D6Q H4 H4 H 0 1 N N N 53.076 -23.989 51.905 1.203 -1.088 -0.805 H4 D6Q 41 D6Q H5 H5 H 0 1 N N N 52.978 -23.039 53.427 2.640 -0.835 0.217 H5 D6Q 42 D6Q H6 H6 H 0 1 N N N 51.049 -19.568 52.496 1.814 2.862 -1.273 H6 D6Q 43 D6Q H7 H7 H 0 1 N N N 51.108 -20.533 50.982 0.431 2.731 -2.387 H7 D6Q 44 D6Q H8 H8 H 0 1 N N N 53.421 -21.957 50.583 1.890 1.418 0.797 H8 D6Q 45 D6Q H9 H9 H 0 1 N N N 54.584 -21.938 51.952 0.558 0.282 1.123 H9 D6Q 46 D6Q H10 H10 H 0 1 N N N 49.956 -25.826 51.205 6.230 0.830 -0.536 H10 D6Q 47 D6Q H11 H11 H 0 1 N N N 54.137 -17.194 54.770 -3.136 -0.035 -2.198 H11 D6Q 48 D6Q H12 H12 H 0 1 N N N 53.791 -18.700 55.685 -4.017 1.221 -1.296 H12 D6Q 49 D6Q H13 H13 H 0 1 N N N 58.326 -18.717 55.347 -5.278 -1.771 1.636 H13 D6Q 50 D6Q H14 H14 H 0 1 N N N 58.378 -17.272 56.412 -4.396 -3.027 0.734 H14 D6Q 51 D6Q H15 H15 H 0 1 N N N 54.531 -16.386 52.627 -3.898 2.761 0.394 H15 D6Q 52 D6Q H16 H16 H 0 1 N N N 54.597 -15.895 50.187 -3.275 4.722 1.732 H16 D6Q 53 D6Q H17 H17 H 0 1 N N N 52.639 -23.281 49.000 3.376 -2.372 -0.729 H17 D6Q 54 D6Q H18 H18 H 0 1 N N N 55.940 -17.505 56.694 -5.353 -1.112 -1.109 H18 D6Q 55 D6Q H19 H19 H 0 1 N N N 52.382 -28.588 47.989 7.595 -2.749 2.495 H19 D6Q 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 D6Q N6 C7 DOUB Y N 1 D6Q N6 N5 SING Y N 2 D6Q C7 C8 SING Y N 3 D6Q N5 C4 SING Y N 4 D6Q F37 C34 SING N N 5 D6Q C8 C4 DOUB Y N 6 D6Q C8 C9 SING Y N 7 D6Q C4 N3 SING Y N 8 D6Q F36 C35 SING N N 9 D6Q C9 C1 DOUB Y N 10 D6Q C34 C35 DOUB Y N 11 D6Q C34 C33 SING Y N 12 D6Q N3 C2 DOUB Y N 13 D6Q C35 C18 SING Y N 14 D6Q C1 C2 SING Y N 15 D6Q C1 C10 SING N N 16 D6Q C33 C32 DOUB Y N 17 D6Q O11 C10 DOUB N N 18 D6Q C10 N12 SING N N 19 D6Q C18 C15 SING N N 20 D6Q C18 C19 DOUB Y N 21 D6Q C16 C15 SING N N 22 D6Q C16 C17 SING N N 23 D6Q C32 C19 SING Y N 24 D6Q C14 C15 SING N N 25 D6Q C14 C13 SING N N 26 D6Q C15 C21 SING N N 27 D6Q N12 C17 SING N N 28 D6Q N12 C13 SING N N 29 D6Q C19 N20 SING N N 30 D6Q C21 N20 SING N N 31 D6Q C21 O22 DOUB N N 32 D6Q N20 C23 SING N N 33 D6Q O25 C24 DOUB N N 34 D6Q C23 C24 SING N N 35 D6Q C24 N26 SING N N 36 D6Q N26 C27 SING N N 37 D6Q C27 C28 SING N N 38 D6Q F30 C28 SING N N 39 D6Q C28 F31 SING N N 40 D6Q C28 F29 SING N N 41 D6Q C7 H1 SING N N 42 D6Q C13 H2 SING N N 43 D6Q C13 H3 SING N N 44 D6Q C17 H4 SING N N 45 D6Q C17 H5 SING N N 46 D6Q C14 H6 SING N N 47 D6Q C14 H7 SING N N 48 D6Q C16 H8 SING N N 49 D6Q C16 H9 SING N N 50 D6Q C2 H10 SING N N 51 D6Q C23 H11 SING N N 52 D6Q C23 H12 SING N N 53 D6Q C27 H13 SING N N 54 D6Q C27 H14 SING N N 55 D6Q C32 H15 SING N N 56 D6Q C33 H16 SING N N 57 D6Q C9 H17 SING N N 58 D6Q N26 H18 SING N N 59 D6Q N5 H19 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 D6Q InChI InChI 1.03 "InChI=1S/C23H19F5N6O3/c24-14-1-2-15-17(18(14)25)22(21(37)34(15)10-16(35)30-11-23(26,27)28)3-5-33(6-4-22)20(36)13-7-12-9-31-32-19(12)29-8-13/h1-2,7-9H,3-6,10-11H2,(H,30,35)(H,29,31,32)" D6Q InChIKey InChI 1.03 IJPAFYMYOCLEBL-UHFFFAOYSA-N D6Q SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4cnc5[nH]ncc5c4)c2c1F" D6Q SMILES CACTVS 3.385 "Fc1ccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4cnc5[nH]ncc5c4)c2c1F" D6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c2c1N(C(=O)C23CCN(CC3)C(=O)c4cc5cn[nH]c5nc4)CC(=O)NCC(F)(F)F)F)F" D6Q SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c2c1N(C(=O)C23CCN(CC3)C(=O)c4cc5cn[nH]c5nc4)CC(=O)NCC(F)(F)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 D6Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]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 D6Q "Create component" 2018-01-03 RCSB D6Q "Initial release" 2018-11-28 RCSB #