data_JRN # _chem_comp.id JRN _chem_comp.name "prFMN cofactor and pentafluorocinnamic acid adduct" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H34 F5 N4 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2019-03-21 _chem_comp.pdbx_modified_date 2019-08-23 _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 720.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRN _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 6R3I _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 JRN F49 F1 F 0 1 N N N 19.922 12.470 28.171 6.485 -0.744 -1.852 F49 JRN 1 JRN C39 C1 C 0 1 Y N N 19.686 11.241 27.792 6.651 0.384 -1.128 C39 JRN 2 JRN C40 C2 C 0 1 Y N N 20.038 10.218 28.557 7.444 1.411 -1.617 C40 JRN 3 JRN F48 F2 F 0 1 N N N 20.693 10.490 29.713 8.050 1.283 -2.817 F48 JRN 4 JRN C46 C3 C 0 1 Y N N 19.882 8.814 28.143 7.613 2.569 -0.875 C46 JRN 5 JRN F47 F3 F 0 1 N N N 20.291 7.890 28.996 8.385 3.570 -1.351 F47 JRN 6 JRN C41 C4 C 0 1 Y N N 19.281 8.667 27.022 6.990 2.699 0.356 C41 JRN 7 JRN F45 F4 F 0 1 N N N 19.100 7.410 26.634 7.155 3.828 1.080 F45 JRN 8 JRN C42 C5 C 0 1 Y N N 18.858 9.708 26.238 6.198 1.672 0.844 C42 JRN 9 JRN F44 F5 F 0 1 N N N 18.274 9.337 25.145 5.586 1.801 2.041 F44 JRN 10 JRN C38 C6 C 0 1 Y N N 19.028 11.050 26.493 6.025 0.518 0.099 C38 JRN 11 JRN C37 C7 C 0 1 N N N 18.958 12.056 25.562 5.163 -0.599 0.630 C37 JRN 12 JRN C36 C8 C 0 1 N N N 18.736 11.986 24.162 3.718 -0.391 0.169 C36 JRN 13 JRN C19 C9 C 0 1 N N R 19.525 12.978 23.237 2.814 -1.457 0.818 C19 JRN 14 JRN N07 N1 N 1 1 Y N N 20.811 12.251 23.186 1.424 -1.170 0.482 N07 JRN 15 JRN C04 C10 C 0 1 Y N N 21.515 12.079 24.385 0.931 0.036 0.680 C04 JRN 16 JRN C03 C11 C 0 1 N N N 21.761 13.142 25.245 1.533 0.980 1.653 C03 JRN 17 JRN O24 O1 O 0 1 N N N 21.539 14.359 25.025 2.311 0.609 2.509 O24 JRN 18 JRN N02 N2 N 0 1 N N N 22.407 12.835 26.430 1.156 2.276 1.604 N02 JRN 19 JRN C21 C12 C 0 1 N N N 19.011 13.201 21.865 3.251 -2.802 0.251 C21 JRN 20 JRN C20 C13 C 0 1 N N N 19.972 12.957 20.710 2.259 -3.912 0.622 C20 JRN 21 JRN C22 C14 C 0 1 N N N 21.167 13.911 20.773 2.299 -4.147 2.132 C22 JRN 22 JRN C23 C15 C 0 1 N N N 19.246 13.276 19.392 2.754 -5.171 -0.107 C23 JRN 23 JRN C11 C16 C 0 1 Y N N 20.526 11.510 20.883 0.879 -3.512 0.181 C11 JRN 24 JRN C08 C17 C 0 1 Y N N 20.932 11.252 22.198 0.589 -2.126 0.060 C08 JRN 25 JRN C12 C18 C 0 1 Y N N 20.632 10.529 19.889 -0.127 -4.391 -0.034 C12 JRN 26 JRN C16 C19 C 0 1 N N N 20.276 10.720 18.447 -0.113 -5.814 0.473 C16 JRN 27 JRN C13 C20 C 0 1 Y N N 21.159 9.280 20.263 -1.316 -4.010 -0.665 C13 JRN 28 JRN C15 C21 C 0 1 N N N 21.240 8.128 19.261 -2.316 -5.076 -1.035 C15 JRN 29 JRN C14 C22 C 0 1 Y N N 21.610 9.040 21.564 -1.589 -2.712 -0.952 C14 JRN 30 JRN C09 C23 C 0 1 Y N N 21.438 10.019 22.543 -0.700 -1.720 -0.511 C09 JRN 31 JRN N10 N3 N 1 1 Y N N 21.776 9.758 23.916 -1.037 -0.424 -0.552 N10 JRN 32 JRN C05 C24 C 0 1 Y N N 21.942 10.809 24.782 -0.269 0.460 0.050 C05 JRN 33 JRN N06 N4 N 0 1 N N N 22.489 10.536 25.959 -0.586 1.806 0.088 N06 JRN 34 JRN C01 C25 C 0 1 N N N 22.719 11.567 26.784 0.151 2.670 0.811 C01 JRN 35 JRN O17 O2 O 0 1 N N N 23.333 11.388 27.903 -0.107 3.855 0.735 O17 JRN 36 JRN C18 C26 C 0 1 N N N 21.880 8.397 24.443 -2.258 -0.000 -1.243 C18 JRN 37 JRN C25 C27 C 0 1 N N S 23.304 7.896 24.690 -3.430 -0.009 -0.260 C25 JRN 38 JRN O33 O3 O 0 1 N N N 24.074 8.000 23.501 -3.683 -1.348 0.168 O33 JRN 39 JRN C26 C28 C 0 1 N N S 23.292 6.481 25.201 -4.677 0.552 -0.947 C26 JRN 40 JRN O34 O4 O 0 1 N N N 22.624 6.470 26.466 -4.424 1.891 -1.375 O34 JRN 41 JRN C27 C29 C 0 1 N N R 24.700 5.869 25.351 -5.849 0.543 0.037 C27 JRN 42 JRN O35 O5 O 0 1 N N N 24.583 4.615 26.047 -6.102 -0.796 0.465 O35 JRN 43 JRN C43 C30 C 0 1 N N N 25.636 6.743 26.125 -7.096 1.104 -0.650 C43 JRN 44 JRN O28 O6 O 0 1 N N N 26.983 6.214 26.040 -8.158 1.205 0.300 O28 JRN 45 JRN P29 P1 P 0 1 N N N 27.716 5.722 27.390 -9.623 1.757 -0.078 P29 JRN 46 JRN O30 O7 O 0 1 N N N 27.067 4.398 27.765 -10.520 1.855 1.255 O30 JRN 47 JRN O31 O8 O 0 1 N N N 29.131 5.513 26.904 -9.501 3.099 -0.690 O31 JRN 48 JRN O32 O9 O 0 1 N N N 27.520 6.757 28.433 -10.322 0.752 -1.123 O32 JRN 49 JRN H1 H1 H 0 1 N N N 19.922 12.577 25.656 5.531 -1.553 0.252 H1 JRN 50 JRN H2 H2 H 0 1 N N N 18.152 12.708 25.930 5.200 -0.600 1.719 H2 JRN 51 JRN H3 H3 H 0 1 N N N 17.664 12.164 23.992 3.382 0.602 0.468 H3 JRN 52 JRN H4 H4 H 0 1 N N N 18.994 10.966 23.841 3.666 -0.481 -0.916 H4 JRN 53 JRN H5 H5 H 0 1 N N N 19.648 13.938 23.760 2.958 -1.433 1.894 H5 JRN 54 JRN H6 H6 H 0 1 N N N 22.653 13.580 27.049 1.621 2.929 2.150 H6 JRN 55 JRN H7 H7 H 0 1 N N N 18.679 14.248 21.803 3.319 -2.733 -0.839 H7 JRN 56 JRN H8 H8 H 0 1 N N N 18.148 12.534 21.723 4.238 -3.060 0.645 H8 JRN 57 JRN H9 H9 H 0 1 N N N 21.732 13.732 21.700 1.601 -4.942 2.395 H9 JRN 58 JRN H10 H10 H 0 1 N N N 21.821 13.737 19.906 3.307 -4.435 2.429 H10 JRN 59 JRN H11 H11 H 0 1 N N N 20.807 14.950 20.758 2.016 -3.230 2.649 H11 JRN 60 JRN H12 H12 H 0 1 N N N 18.370 12.619 19.287 2.111 -6.014 0.146 H12 JRN 61 JRN H13 H13 H 0 1 N N N 18.917 14.326 19.399 2.725 -5.002 -1.184 H13 JRN 62 JRN H14 H14 H 0 1 N N N 19.931 13.112 18.547 3.777 -5.389 0.199 H14 JRN 63 JRN H15 H15 H 0 1 N N N 19.225 10.437 18.288 0.267 -6.474 -0.307 H15 JRN 64 JRN H16 H16 H 0 1 N N N 20.417 11.776 18.171 0.531 -5.881 1.350 H16 JRN 65 JRN H17 H17 H 0 1 N N N 20.925 10.088 17.823 -1.125 -6.115 0.741 H17 JRN 66 JRN H18 H18 H 0 1 N N N 22.209 8.161 18.741 -3.009 -5.227 -0.208 H18 JRN 67 JRN H19 H19 H 0 1 N N N 21.142 7.171 19.794 -2.869 -4.763 -1.921 H19 JRN 68 JRN H20 H20 H 0 1 N N N 20.427 8.223 18.526 -1.791 -6.008 -1.245 H20 JRN 69 JRN H21 H21 H 0 1 N N N 22.088 8.103 21.810 -2.476 -2.483 -1.521 H21 JRN 70 JRN H22 H22 H 0 1 N N N 22.720 9.599 26.220 -1.336 2.171 -0.403 H22 JRN 71 JRN H23 H23 H 0 1 N N N 21.337 8.361 25.399 -2.122 1.007 -1.638 H23 JRN 72 JRN H24 H24 H 0 1 N N N 21.401 7.717 23.723 -2.468 -0.686 -2.064 H24 JRN 73 JRN H25 H25 H 0 1 N N N 23.753 8.534 25.466 -3.184 0.608 0.604 H25 JRN 74 JRN H26 H26 H 0 1 N N N 24.956 7.687 23.666 -3.910 -1.954 -0.550 H26 JRN 75 JRN H27 H27 H 0 1 N N N 22.729 5.861 24.488 -4.924 -0.065 -1.811 H27 JRN 76 JRN H28 H28 H 0 1 N N N 22.605 5.584 26.807 -4.197 2.497 -0.656 H28 JRN 77 JRN H29 H29 H 0 1 N N N 25.115 5.701 24.346 -5.602 1.160 0.901 H29 JRN 78 JRN H30 H30 H 0 1 N N N 25.444 4.226 26.147 -6.328 -1.403 -0.254 H30 JRN 79 JRN H31 H31 H 0 1 N N N 25.616 7.760 25.707 -6.875 2.091 -1.055 H31 JRN 80 JRN H32 H32 H 0 1 N N N 25.321 6.773 27.179 -7.394 0.438 -1.460 H32 JRN 81 JRN H33 H33 H 0 1 N N N 27.684 3.690 27.619 -11.417 2.181 1.102 H33 JRN 82 JRN H34 H34 H 0 1 N N N 28.357 7.152 28.649 -10.435 -0.148 -0.789 H34 JRN 83 # # 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 JRN C16 C12 SING N N 1 JRN C15 C13 SING N N 2 JRN C23 C20 SING N N 3 JRN C12 C13 DOUB Y N 4 JRN C12 C11 SING Y N 5 JRN C13 C14 SING Y N 6 JRN C20 C22 SING N N 7 JRN C20 C11 SING N N 8 JRN C20 C21 SING N N 9 JRN C11 C08 DOUB Y N 10 JRN C14 C09 DOUB Y N 11 JRN C21 C19 SING N N 12 JRN C08 C09 SING Y N 13 JRN C08 N07 SING Y N 14 JRN C09 N10 SING Y N 15 JRN N07 C19 SING N N 16 JRN N07 C04 DOUB Y N 17 JRN C19 C36 SING N N 18 JRN O33 C25 SING N N 19 JRN N10 C18 SING N N 20 JRN N10 C05 DOUB Y N 21 JRN C36 C37 SING N N 22 JRN C04 C05 SING Y N 23 JRN C04 C03 SING N N 24 JRN C18 C25 SING N N 25 JRN C25 C26 SING N N 26 JRN C05 N06 SING N N 27 JRN O24 C03 DOUB N N 28 JRN F44 C42 SING N N 29 JRN C26 C27 SING N N 30 JRN C26 O34 SING N N 31 JRN C03 N02 SING N N 32 JRN C27 O35 SING N N 33 JRN C27 C43 SING N N 34 JRN C37 C38 SING N N 35 JRN N06 C01 SING N N 36 JRN O28 C43 SING N N 37 JRN O28 P29 SING N N 38 JRN C42 C38 DOUB Y N 39 JRN C42 C41 SING Y N 40 JRN N02 C01 SING N N 41 JRN C38 C39 SING Y N 42 JRN F45 C41 SING N N 43 JRN C01 O17 DOUB N N 44 JRN O31 P29 DOUB N N 45 JRN C41 C46 DOUB Y N 46 JRN P29 O30 SING N N 47 JRN P29 O32 SING N N 48 JRN C39 F49 SING N N 49 JRN C39 C40 DOUB Y N 50 JRN C46 C40 SING Y N 51 JRN C46 F47 SING N N 52 JRN C40 F48 SING N N 53 JRN C37 H1 SING N N 54 JRN C37 H2 SING N N 55 JRN C36 H3 SING N N 56 JRN C36 H4 SING N N 57 JRN C19 H5 SING N N 58 JRN N02 H6 SING N N 59 JRN C21 H7 SING N N 60 JRN C21 H8 SING N N 61 JRN C22 H9 SING N N 62 JRN C22 H10 SING N N 63 JRN C22 H11 SING N N 64 JRN C23 H12 SING N N 65 JRN C23 H13 SING N N 66 JRN C23 H14 SING N N 67 JRN C16 H15 SING N N 68 JRN C16 H16 SING N N 69 JRN C16 H17 SING N N 70 JRN C15 H18 SING N N 71 JRN C15 H19 SING N N 72 JRN C15 H20 SING N N 73 JRN C14 H21 SING N N 74 JRN N06 H22 SING N N 75 JRN C18 H23 SING N N 76 JRN C18 H24 SING N N 77 JRN C25 H25 SING N N 78 JRN O33 H26 SING N N 79 JRN C26 H27 SING N N 80 JRN O34 H28 SING N N 81 JRN C27 H29 SING N N 82 JRN O35 H30 SING N N 83 JRN C43 H31 SING N N 84 JRN C43 H32 SING N N 85 JRN O30 H33 SING N N 86 JRN O32 H34 SING N N 87 # # 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 JRN InChI InChI 1.03 "InChI=1S/C30H32F5N4O9P/c1-11-7-15-24-18(12(11)2)30(3,4)8-13(5-6-14-19(31)21(33)23(35)22(34)20(14)32)39(24)25-27(36-29(44)37-28(25)43)38(15)9-16(40)26(42)17(41)10-48-49(45,46)47/h7,13,16-17,26,40-42H,5-6,8-10H2,1-4H3,(H2-,37,43,44,45,46,47)/p+2/t13-,16+,17-,26+/m1/s1" JRN InChIKey InChI 1.03 FIWWNQSCRCYESI-SZRLCVSRSA-P JRN SMILES_CANONICAL CACTVS 3.385 "Cc1cc2c3c(c1C)C(C)(C)C[C@@H](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" JRN SMILES CACTVS 3.385 "Cc1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" JRN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C" JRN SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(CC([n+]3c4c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C" # _pdbx_chem_comp_identifier.comp_id JRN _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~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-16-[2-[2,3,4,5,6-pentakis(fluoranyl)phenyl]ethyl]-4,6-diaza-1,8-diazoniatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,7,9,11,13(17)-pentaen-8-yl]pentyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JRN "Create component" 2019-03-21 RCSB JRN "Initial release" 2019-08-28 RCSB ##