data_D60 # _chem_comp.id D60 _chem_comp.name "2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 F2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-04 _chem_comp.pdbx_modified_date 2020-04-10 _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 436.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D60 _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 6KC6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D60 C10 C1 C 0 1 N N N -22.270 -0.353 45.609 -8.409 3.156 -0.361 C10 D60 1 D60 N1 N1 N 0 1 Y N N -23.506 0.266 45.048 -7.154 2.518 0.043 N1 D60 2 D60 C8 C2 C 0 1 Y N N -24.690 0.336 45.656 -6.590 1.444 -0.543 C8 D60 3 D60 N2 N2 N 0 1 Y N N -23.586 0.803 43.919 -6.331 2.923 1.101 N2 D60 4 D60 C9 C3 C 0 1 Y N N -24.820 1.267 43.712 -5.304 2.118 1.161 C9 D60 5 D60 C1 C4 C 0 1 Y N N -25.489 0.987 44.820 -5.435 1.165 0.131 C1 D60 6 D60 C2 C5 C 0 1 Y N N -26.777 1.228 45.024 -4.491 0.061 -0.167 C2 D60 7 D60 C6 C6 C 0 1 Y N N -27.379 0.688 46.147 -3.343 -0.103 0.609 C6 D60 8 D60 C7 C7 C 0 1 Y N N -27.528 1.945 44.108 -4.754 -0.816 -1.221 C7 D60 9 D60 C5 C8 C 0 1 Y N N -28.889 2.136 44.348 -3.888 -1.834 -1.498 C5 D60 10 D60 C3 C9 C 0 1 Y N N -29.511 1.603 45.479 -2.733 -2.002 -0.728 C3 D60 11 D60 C11 C10 C 0 1 N N N -30.890 1.849 45.624 -1.798 -3.102 -1.030 C11 D60 12 D60 O2 O1 O 0 1 N N N -31.685 1.018 46.137 -2.110 -4.012 -1.973 O2 D60 13 D60 O1 O2 O 0 1 N N N -31.346 2.917 45.177 -0.746 -3.188 -0.427 O1 D60 14 D60 C4 C11 C 0 1 Y N N -28.727 0.882 46.400 -2.468 -1.129 0.331 C4 D60 15 D60 C12 C12 C 0 1 N N N -29.229 0.259 47.545 -1.227 -1.310 1.168 C12 D60 16 D60 C13 C13 C 0 1 N N N -28.657 0.863 48.826 -0.032 -0.680 0.450 C13 D60 17 D60 C14 C14 C 0 1 N N N -29.176 2.300 49.006 1.208 -0.861 1.286 C14 D60 18 D60 O3 O3 O 0 1 N N N -28.387 3.242 48.996 1.143 -1.438 2.352 O3 D60 19 D60 C15 C15 C 0 1 Y N N -30.558 2.540 49.136 2.494 -0.341 0.813 C15 D60 20 D60 C19 C16 C 0 1 Y N N -31.458 1.694 49.785 3.651 -0.509 1.590 C19 D60 21 D60 F1 F1 F 0 1 N N N -31.062 0.558 50.333 3.581 -1.151 2.777 F1 D60 22 D60 C20 C17 C 0 1 Y N N -32.814 2.024 49.861 4.857 -0.018 1.141 C20 D60 23 D60 C16 C18 C 0 1 Y N N -31.043 3.719 48.585 2.573 0.322 -0.422 C16 D60 24 D60 F2 F2 F 0 1 N N N -30.183 4.550 47.958 1.464 0.482 -1.177 F2 D60 25 D60 C17 C19 C 0 1 Y N N -32.384 4.054 48.669 3.784 0.810 -0.863 C17 D60 26 D60 C18 C20 C 0 1 Y N N -33.285 3.203 49.299 4.930 0.646 -0.084 C18 D60 27 D60 C21 C21 C 0 1 Y N N -34.579 3.539 49.376 6.230 1.172 -0.563 C21 D60 28 D60 C22 C22 C 0 1 Y N N -35.122 4.612 48.806 7.428 1.081 0.088 C22 D60 29 D60 N3 N3 N 0 1 Y N N -36.424 4.591 49.133 8.356 1.682 -0.681 N3 D60 30 D60 N4 N4 N 0 1 Y N N -36.675 3.551 49.873 7.727 2.160 -1.836 N4 D60 31 D60 C23 C23 C 0 1 Y N N -35.532 2.874 50.038 6.458 1.854 -1.775 C23 D60 32 D60 H1 H1 H 0 1 N N N -21.451 -0.263 44.880 -9.240 2.695 0.173 H1 D60 33 D60 H2 H2 H 0 1 N N N -21.991 0.163 46.539 -8.369 4.219 -0.124 H2 D60 34 D60 H3 H3 H 0 1 N N N -22.456 -1.416 45.821 -8.552 3.029 -1.434 H3 D60 35 D60 H4 H4 H 0 1 N N N -24.946 -0.056 46.629 -6.981 0.901 -1.391 H4 D60 36 D60 H5 H5 H 0 1 N N N -25.193 1.765 42.829 -4.494 2.175 1.873 H5 D60 37 D60 H6 H6 H 0 1 N N N -26.788 0.105 46.838 -3.142 0.573 1.426 H6 D60 38 D60 H7 H7 H 0 1 N N N -27.067 2.351 43.220 -5.645 -0.689 -1.817 H7 D60 39 D60 H8 H8 H 0 1 N N N -29.474 2.709 43.644 -4.095 -2.511 -2.314 H8 D60 40 D60 H9 H9 H 0 1 N N N -32.570 1.361 46.100 -1.465 -4.715 -2.135 H9 D60 41 D60 H10 H10 H 0 1 N N N -30.323 0.370 47.558 -1.367 -0.827 2.134 H10 D60 42 D60 H11 H11 H 0 1 N N N -28.969 -0.809 47.510 -1.042 -2.374 1.316 H11 D60 43 D60 H12 H12 H 0 1 N N N -28.967 0.253 49.687 0.108 -1.163 -0.517 H12 D60 44 D60 H13 H13 H 0 1 N N N -27.559 0.877 48.764 -0.217 0.384 0.301 H13 D60 45 D60 H14 H14 H 0 1 N N N -33.501 1.357 50.361 5.748 -0.146 1.739 H14 D60 46 D60 H15 H15 H 0 1 N N N -32.732 4.983 48.242 3.846 1.320 -1.813 H15 D60 47 D60 H16 H16 H 0 1 N N N -34.617 5.351 48.202 7.600 0.611 1.045 H16 D60 48 D60 H17 H17 H 0 1 N N N -37.099 5.272 48.850 9.299 1.769 -0.470 H17 D60 49 D60 H18 H18 H 0 1 N N N -35.403 1.961 50.601 5.713 2.086 -2.522 H18 D60 50 # # 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 D60 C9 N2 DOUB Y N 1 D60 C9 C1 SING Y N 2 D60 N2 N1 SING Y N 3 D60 C7 C5 DOUB Y N 4 D60 C7 C2 SING Y N 5 D60 C5 C3 SING Y N 6 D60 C1 C2 SING N N 7 D60 C1 C8 DOUB Y N 8 D60 C2 C6 DOUB Y N 9 D60 N1 C10 SING N N 10 D60 N1 C8 SING Y N 11 D60 O1 C11 DOUB N N 12 D60 C3 C11 SING N N 13 D60 C3 C4 DOUB Y N 14 D60 C11 O2 SING N N 15 D60 C6 C4 SING Y N 16 D60 C4 C12 SING N N 17 D60 C12 C13 SING N N 18 D60 F2 C16 SING N N 19 D60 C16 C17 DOUB Y N 20 D60 C16 C15 SING Y N 21 D60 C17 C18 SING Y N 22 D60 C22 N3 SING Y N 23 D60 C22 C21 DOUB Y N 24 D60 C13 C14 SING N N 25 D60 O3 C14 DOUB N N 26 D60 C14 C15 SING N N 27 D60 N3 N4 SING Y N 28 D60 C15 C19 DOUB Y N 29 D60 C18 C21 SING N N 30 D60 C18 C20 DOUB Y N 31 D60 C21 C23 SING Y N 32 D60 C19 C20 SING Y N 33 D60 C19 F1 SING N N 34 D60 N4 C23 DOUB Y N 35 D60 C10 H1 SING N N 36 D60 C10 H2 SING N N 37 D60 C10 H3 SING N N 38 D60 C8 H4 SING N N 39 D60 C9 H5 SING N N 40 D60 C6 H6 SING N N 41 D60 C7 H7 SING N N 42 D60 C5 H8 SING N N 43 D60 O2 H9 SING N N 44 D60 C12 H10 SING N N 45 D60 C12 H11 SING N N 46 D60 C13 H12 SING N N 47 D60 C13 H13 SING N N 48 D60 C20 H14 SING N N 49 D60 C17 H15 SING N N 50 D60 C22 H16 SING N N 51 D60 N3 H17 SING N N 52 D60 C23 H18 SING N N 53 # # 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 D60 InChI InChI 1.03 "InChI=1S/C23H18F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2,4,6-12H,3,5H2,1H3,(H,26,27)(H,31,32)" D60 InChIKey InChI 1.03 NNCTWMTXMLKLDE-UHFFFAOYSA-N D60 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2" D60 SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc(C(O)=O)c(CCC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2" D60 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(c(c2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O" D60 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2ccc(c(c2)CCC(=O)c3c(cc(cc3F)c4c[nH]nc4)F)C(=O)O" # _pdbx_chem_comp_identifier.comp_id D60 _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 "2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-propyl]-4-(1-methylpyrazol-4-yl)benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D60 "Create component" 2019-07-04 PDBJ D60 "Initial release" 2020-04-15 RCSB ##