data_F7F # _chem_comp.id F7F _chem_comp.name "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N4 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-10 _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 472.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7F _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 7BSR _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 F7F C13 C1 C 0 1 N N S 24.272 -10.382 23.172 -2.872 -0.112 -0.231 C13 F7F 1 F7F C15 C2 C 0 1 N N N 22.819 -9.923 23.109 -4.257 -0.090 0.418 C15 F7F 2 F7F C21 C3 C 0 1 N N N 29.529 -8.975 23.286 2.510 1.307 0.394 C21 F7F 3 F7F C22 C4 C 0 1 N N S 30.874 -9.086 23.997 3.939 1.398 -0.077 C22 F7F 4 F7F C26 C5 C 0 1 N N N 30.765 -9.066 21.106 2.237 3.579 0.047 C26 F7F 5 F7F C28 C6 C 0 1 N N N 32.100 -9.276 23.270 4.283 2.723 -0.720 C28 F7F 6 F7F C01 C7 C 0 1 N N N 27.999 -9.084 29.646 4.705 -4.690 -0.709 C01 F7F 7 F7F C02 C8 C 0 1 Y N N 28.112 -9.016 28.120 4.003 -3.413 -0.325 C02 F7F 8 F7F C03 C9 C 0 1 Y N N 26.968 -8.972 27.357 2.766 -3.465 0.291 C03 F7F 9 F7F C04 C10 C 0 1 N N N 25.596 -8.989 28.032 2.127 -4.797 0.589 C04 F7F 10 F7F C05 C11 C 0 1 Y N N 27.056 -8.910 25.982 2.117 -2.295 0.633 C05 F7F 11 F7F C06 C12 C 0 1 Y N N 28.325 -8.880 25.340 2.703 -1.063 0.361 C06 F7F 12 F7F N07 N1 N 0 1 N N N 28.322 -8.844 24.011 1.983 0.098 0.671 N07 F7F 13 F7F C08 C13 C 0 1 N N N 27.025 -8.660 23.368 0.661 -0.002 1.295 C08 F7F 14 F7F C09 C14 C 0 1 N N R 26.550 -9.718 22.367 -0.413 -0.068 0.207 C09 F7F 15 F7F O10 O1 O 0 1 N N N 26.853 -11.001 22.840 -0.257 -1.274 -0.543 O10 F7F 16 F7F C11 C15 C 0 1 N N R 25.046 -9.613 22.130 -1.798 -0.046 0.857 C11 F7F 17 F7F O12 O2 O 0 1 N N N 24.709 -10.163 20.886 -1.954 1.160 1.607 O12 F7F 18 F7F O14 O3 O 0 1 N N N 24.861 -10.107 24.412 -2.716 -1.318 -0.982 O14 F7F 19 F7F O16 O4 O 0 1 N N N 21.993 -11.048 23.332 -5.259 -0.034 -0.600 O16 F7F 20 F7F P17 P1 P 0 1 N N N 21.294 -11.108 24.753 -6.836 0.001 -0.277 P17 F7F 21 F7F O18 O5 O 0 1 N N N 20.979 -12.536 25.152 -7.668 -0.070 -1.653 O18 F7F 22 F7F O19 O6 O 0 1 N N N 20.006 -10.316 24.787 -7.192 -1.156 0.575 O19 F7F 23 F7F O20 O7 O 0 1 N N N 22.277 -10.506 25.728 -7.194 1.367 0.496 O20 F7F 24 F7F N23 N2 N 0 1 N N N 30.814 -8.921 25.460 4.624 0.190 -0.497 N23 F7F 25 F7F O24 O8 O 0 1 N N N 31.207 -7.805 24.624 4.951 0.846 0.775 O24 F7F 26 F7F N25 N3 N 0 1 N N N 29.507 -8.937 21.868 1.785 2.393 0.468 N25 F7F 27 F7F N27 N4 N 0 1 N N N 32.075 -9.231 21.826 3.404 3.739 -0.595 N27 F7F 28 F7F O29 O9 O 0 1 N N N 33.170 -9.443 23.842 5.320 2.868 -1.330 O29 F7F 29 F7F O30 O10 O 0 1 N N N 30.730 -9.040 19.888 1.555 4.564 0.256 O30 F7F 30 F7F C31 C16 C 0 1 Y N N 29.439 -8.953 26.086 3.956 -1.007 -0.238 C31 F7F 31 F7F C32 C17 C 0 1 Y N N 29.354 -9.000 27.506 4.595 -2.195 -0.589 C32 F7F 32 F7F H1 H1 H 0 1 N N N 24.321 -11.457 22.943 -2.769 0.746 -0.896 H1 F7F 33 F7F H2 H2 H 0 1 N N N 22.634 -9.165 23.884 -4.394 -0.993 1.013 H2 F7F 34 F7F H3 H3 H 0 1 N N N 22.606 -9.495 22.119 -4.343 0.785 1.061 H3 F7F 35 F7F H4 H4 H 0 1 N N N 27.963 -10.136 29.965 4.416 -4.974 -1.721 H4 F7F 36 F7F H5 H5 H 0 1 N N N 28.872 -8.593 30.100 5.784 -4.537 -0.669 H5 F7F 37 F7F H6 H6 H 0 1 N N N 27.081 -8.571 29.969 4.424 -5.482 -0.015 H6 F7F 38 F7F H7 H7 H 0 1 N N N 25.257 -10.029 28.148 2.431 -5.132 1.580 H7 F7F 39 F7F H8 H8 H 0 1 N N N 25.669 -8.515 29.022 1.042 -4.694 0.557 H8 F7F 40 F7F H9 H9 H 0 1 N N N 24.876 -8.435 27.412 2.444 -5.527 -0.155 H9 F7F 41 F7F H10 H10 H 0 1 N N N 26.154 -8.884 25.388 1.151 -2.336 1.113 H10 F7F 42 F7F H11 H11 H 0 1 N N N 27.061 -7.699 22.833 0.615 -0.903 1.906 H11 F7F 43 F7F H12 H12 H 0 1 N N N 26.271 -8.607 24.167 0.489 0.872 1.923 H12 F7F 44 F7F H13 H13 H 0 1 N N N 27.063 -9.540 21.410 -0.310 0.790 -0.457 H13 F7F 45 F7F H14 H14 H 0 1 N N N 27.789 -11.071 22.989 -0.337 -2.079 -0.014 H14 F7F 46 F7F H15 H15 H 0 1 N N N 24.753 -8.554 22.176 -1.901 -0.904 1.521 H15 F7F 47 F7F H16 H16 H 0 1 N N N 23.771 -10.091 20.751 -1.874 1.965 1.078 H16 F7F 48 F7F H17 H17 H 0 1 N N N 24.397 -10.577 25.095 -2.796 -2.124 -0.453 H17 F7F 49 F7F H18 H18 H 0 1 N N N 20.050 -12.617 25.334 -8.627 -0.053 -1.535 H18 F7F 50 F7F H19 H19 H 0 1 N N N 21.880 -9.757 26.157 -6.987 2.168 -0.004 H19 F7F 51 F7F H20 H20 H 0 1 N N N 32.926 -9.309 21.307 3.620 4.603 -0.979 H20 F7F 52 F7F H21 H21 H 0 1 N N N 30.254 -9.023 28.103 5.562 -2.162 -1.070 H21 F7F 53 # # 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 F7F O30 C26 DOUB N N 1 F7F O12 C11 SING N N 2 F7F C26 N27 SING N N 3 F7F C26 N25 SING N N 4 F7F N27 C28 SING N N 5 F7F N25 C21 DOUB N N 6 F7F C11 C09 SING N N 7 F7F C11 C13 SING N N 8 F7F C09 O10 SING N N 9 F7F C09 C08 SING N N 10 F7F C15 C13 SING N N 11 F7F C15 O16 SING N N 12 F7F C13 O14 SING N N 13 F7F C28 O29 DOUB N N 14 F7F C28 C22 SING N N 15 F7F C21 C22 SING N N 16 F7F C21 N07 SING N N 17 F7F O16 P17 SING N N 18 F7F C08 N07 SING N N 19 F7F C22 O24 SING N N 20 F7F C22 N23 SING N N 21 F7F N07 C06 SING N N 22 F7F O24 N23 SING N N 23 F7F P17 O19 DOUB N N 24 F7F P17 O18 SING N N 25 F7F P17 O20 SING N N 26 F7F C06 C05 DOUB Y N 27 F7F C06 C31 SING Y N 28 F7F N23 C31 SING N N 29 F7F C05 C03 SING Y N 30 F7F C31 C32 DOUB Y N 31 F7F C03 C04 SING N N 32 F7F C03 C02 DOUB Y N 33 F7F C32 C02 SING Y N 34 F7F C02 C01 SING N N 35 F7F C13 H1 SING N N 36 F7F C15 H2 SING N N 37 F7F C15 H3 SING N N 38 F7F C01 H4 SING N N 39 F7F C01 H5 SING N N 40 F7F C01 H6 SING N N 41 F7F C04 H7 SING N N 42 F7F C04 H8 SING N N 43 F7F C04 H9 SING N N 44 F7F C05 H10 SING N N 45 F7F C08 H11 SING N N 46 F7F C08 H12 SING N N 47 F7F C09 H13 SING N N 48 F7F O10 H14 SING N N 49 F7F C11 H15 SING N N 50 F7F O12 H16 SING N N 51 F7F O14 H17 SING N N 52 F7F O18 H18 SING N N 53 F7F O20 H19 SING N N 54 F7F N27 H20 SING N N 55 F7F C32 H21 SING N N 56 # # 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 F7F InChI InChI 1.03 "InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21-17(31-21)14(18-16(26)19-15(17)25)20(9)5-11(22)13(24)12(23)6-30-32(27,28)29/h3-4,11-13,22-24H,5-6H2,1-2H3,(H,19,25,26)(H2,27,28,29)/t11-,12+,13-,17+,21+/m1/s1" F7F InChIKey InChI 1.03 SBINLJVNHAXUDP-YRTJRJKOSA-N F7F SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C@@]34ON4c2cc1C" F7F SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34ON4c2cc1C" F7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3[C@@]4(O3)C(=O)NC(=O)N=C4N2C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O" F7F SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C4(O3)C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)O)O)O)O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F7F "Create component" 2020-04-06 PDBJ F7F "Initial release" 2020-07-15 RCSB ##