data_JRK # _chem_comp.id JRK _chem_comp.name "prFMN cofactor and butynoic acid adduct" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H33 N4 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 608.534 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRK _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 6R3N _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 JRK C1 C1 C 0 1 N N N 21.479 11.230 27.083 0.882 -3.767 -0.836 C1 JRK 1 JRK C3 C2 C 0 1 N N S 20.448 11.951 24.534 2.537 -1.551 -0.424 C3 JRK 2 JRK C5 C3 C 0 1 Y N N 20.597 11.249 22.137 2.722 0.792 -0.783 C5 JRK 3 JRK C8 C4 C 0 1 Y N N 20.426 10.526 19.793 2.791 3.153 -0.370 C8 JRK 4 JRK N2 N1 N 0 1 N N N 21.562 10.295 26.201 0.355 -2.540 -0.938 N2 JRK 5 JRK N4 N2 N 0 1 N N N 21.128 9.598 23.829 0.545 -0.261 -1.064 N4 JRK 6 JRK C9 C5 C 0 1 Y N N 20.749 9.215 20.175 1.405 3.214 -0.383 C9 JRK 7 JRK C10 C6 C 0 1 Y N N 20.998 8.930 21.507 0.668 2.073 -0.595 C10 JRK 8 JRK N1 N3 N 0 1 N N N 21.494 12.537 26.698 2.209 -3.950 -0.922 N1 JRK 9 JRK C2 C7 C 0 1 N N N 21.193 12.926 25.409 3.064 -2.913 -0.785 C2 JRK 10 JRK C4 C8 C 0 1 N N N 21.000 10.572 24.884 1.099 -1.470 -0.808 C4 JRK 11 JRK N3 N4 N 0 1 N N R 20.491 12.282 23.116 3.325 -0.455 -1.042 N3 JRK 12 JRK C6 C9 C 0 1 Y N N 20.926 9.914 22.498 1.325 0.876 -0.813 C6 JRK 13 JRK C7 C10 C 0 1 Y N N 20.342 11.560 20.779 3.461 1.949 -0.526 C7 JRK 14 JRK O1 O1 O 0 1 N N N 21.326 10.923 28.246 0.150 -4.727 -0.707 O1 JRK 15 JRK O2 O2 O 0 1 N N N 21.512 14.011 24.985 4.238 -3.127 -0.980 O2 JRK 16 JRK C11 C11 C 0 1 N N N 20.847 8.109 19.158 0.719 4.540 -0.166 C11 JRK 17 JRK C12 C12 C 0 1 N N N 20.210 10.764 18.316 3.460 4.499 -0.220 C12 JRK 18 JRK C13 C13 C 0 1 N N N 21.367 8.214 24.286 -0.820 -0.172 -1.588 C13 JRK 19 JRK C14 C14 C 0 1 N N S 22.818 7.932 24.692 -1.809 -0.090 -0.424 C14 JRK 20 JRK C15 C15 C 0 1 N N S 22.915 6.504 25.244 -3.235 0.003 -0.971 C15 JRK 21 JRK O3 O3 O 0 1 N N N 23.660 8.029 23.553 -1.686 -1.259 0.389 O3 JRK 22 JRK C16 C16 C 0 1 N N R 24.338 5.951 25.379 -4.223 0.085 0.194 C16 JRK 23 JRK O4 O4 O 0 1 N N N 22.241 6.451 26.504 -3.358 1.172 -1.783 O4 JRK 24 JRK C17 C17 C 0 1 N N N 25.276 6.880 26.120 -5.649 0.178 -0.354 C17 JRK 25 JRK O5 O5 O 0 1 N N N 24.302 4.680 26.041 -4.101 -1.084 1.006 O5 JRK 26 JRK O6 O6 O 0 1 N N N 26.621 6.346 25.997 -6.563 0.372 0.728 O6 JRK 27 JRK P1 P1 P 0 1 N N N 27.379 5.847 27.325 -8.153 0.513 0.518 P1 JRK 28 JRK O7 O7 O 0 1 N N N 26.700 4.523 27.738 -8.743 -0.870 -0.058 O7 JRK 29 JRK O8 O8 O 0 1 N N N 27.242 6.954 28.363 -8.853 0.849 1.929 O8 JRK 30 JRK O9 O9 O 0 1 N N N 28.821 5.647 26.842 -8.429 1.605 -0.442 O9 JRK 31 JRK C18 C18 C 0 1 N N S 19.472 13.357 22.980 4.548 -0.603 -0.212 C18 JRK 32 JRK C19 C19 C 0 1 N N N 18.939 13.480 21.558 5.533 0.497 -0.455 C19 JRK 33 JRK C20 C20 C 0 1 N N N 19.992 13.039 20.523 4.957 1.905 -0.404 C20 JRK 34 JRK C21 C21 C 0 1 N N N 21.262 13.893 20.704 5.599 2.680 -1.570 C21 JRK 35 JRK C22 C22 C 0 1 N N N 19.390 13.354 19.147 5.432 2.523 0.920 C22 JRK 36 JRK C23 C23 C 0 1 N N N 18.963 12.096 24.862 2.778 -1.333 1.058 C23 JRK 37 JRK C24 C24 C 0 1 N N N 18.440 13.040 24.043 4.003 -0.765 1.182 C24 JRK 38 JRK C25 C25 C 0 1 N N N 18.333 11.322 25.976 1.840 -1.682 2.185 C25 JRK 39 JRK C26 C26 C 0 1 N N N 17.242 13.690 24.080 4.655 -0.419 2.453 C26 JRK 40 JRK O10 O10 O 0 1 N N N 17.242 14.933 24.104 5.894 0.112 2.452 O10 JRK 41 JRK O11 O11 O 0 1 N N N 16.244 12.976 24.021 4.078 -0.613 3.505 O11 JRK 42 JRK H1 H1 H 0 1 N N N 21.255 7.919 21.788 -0.410 2.133 -0.574 H1 JRK 43 JRK H2 H2 H 0 1 N N N 21.731 13.237 27.372 2.564 -4.840 -1.066 H2 JRK 44 JRK H3 H3 H 0 1 N N N 21.876 8.054 18.774 0.571 5.034 -1.126 H3 JRK 45 JRK H4 H4 H 0 1 N N N 20.580 7.152 19.630 -0.248 4.375 0.310 H4 JRK 46 JRK H5 H5 H 0 1 N N N 20.156 8.313 18.327 1.337 5.169 0.475 H5 JRK 47 JRK H6 H6 H 0 1 N N N 19.148 10.616 18.072 3.512 4.764 0.836 H6 JRK 48 JRK H7 H7 H 0 1 N N N 20.504 11.794 18.064 4.468 4.452 -0.632 H7 JRK 49 JRK H8 H8 H 0 1 N N N 20.821 10.056 17.737 2.883 5.253 -0.756 H8 JRK 50 JRK H9 H9 H 0 1 N N N 20.721 8.021 25.155 -0.914 0.720 -2.208 H9 JRK 51 JRK H10 H10 H 0 1 N N N 21.097 7.529 23.469 -1.037 -1.056 -2.188 H10 JRK 52 JRK H11 H11 H 0 1 N N N 23.125 8.646 25.471 -1.591 0.794 0.176 H11 JRK 53 JRK H12 H12 H 0 1 N N N 22.381 5.850 24.539 -3.452 -0.881 -1.571 H12 JRK 54 JRK H13 H13 H 0 1 N N N 24.559 7.854 23.807 -1.866 -2.085 -0.081 H13 JRK 55 JRK H14 H14 H 0 1 N N N 24.737 5.811 24.364 -4.006 0.969 0.794 H14 JRK 56 JRK H15 H15 H 0 1 N N N 22.295 5.570 26.856 -3.178 1.998 -1.314 H15 JRK 57 JRK H16 H16 H 0 1 N N N 25.231 7.887 25.678 -5.720 1.019 -1.043 H16 JRK 58 JRK H17 H17 H 0 1 N N N 24.990 6.932 27.181 -5.898 -0.744 -0.878 H17 JRK 59 JRK H18 H18 H 0 1 N N N 25.185 4.340 26.123 -4.280 -1.910 0.537 H18 JRK 60 JRK H19 H19 H 0 1 N N N 27.308 3.803 27.617 -8.598 -1.631 0.521 H19 JRK 61 JRK H20 H20 H 0 1 N N N 28.095 7.336 28.534 -9.813 0.948 1.878 H20 JRK 62 JRK H21 H21 H 0 1 N N N 19.945 14.314 23.245 5.059 -1.542 -0.486 H21 JRK 63 JRK H22 H22 H 0 1 N N N 18.667 14.529 21.367 6.350 0.428 0.276 H22 JRK 64 JRK H23 H23 H 0 1 N N N 18.047 12.845 21.454 5.991 0.352 -1.446 H23 JRK 65 JRK H24 H24 H 0 1 N N N 21.710 13.682 21.686 5.521 3.750 -1.381 H24 JRK 66 JRK H25 H25 H 0 1 N N N 21.984 13.648 19.912 6.649 2.401 -1.657 H25 JRK 67 JRK H26 H26 H 0 1 N N N 20.998 14.959 20.643 5.080 2.436 -2.497 H26 JRK 68 JRK H27 H27 H 0 1 N N N 18.481 12.753 18.998 5.130 3.569 0.961 H27 JRK 69 JRK H28 H28 H 0 1 N N N 19.136 14.423 19.094 4.984 1.982 1.754 H28 JRK 70 JRK H29 H29 H 0 1 N N N 20.122 13.112 18.362 6.518 2.455 0.984 H29 JRK 71 JRK H30 H30 H 0 1 N N N 19.076 10.640 26.415 2.043 -2.698 2.524 H30 JRK 72 JRK H31 H31 H 0 1 N N N 17.973 12.018 26.748 1.990 -0.987 3.011 H31 JRK 73 JRK H32 H32 H 0 1 N N N 17.487 10.739 25.584 0.811 -1.614 1.834 H32 JRK 74 JRK H33 H33 H 0 1 N N N 16.347 15.251 24.070 6.282 0.323 3.312 H33 JRK 75 # # 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 JRK C12 C8 SING N N 1 JRK C22 C20 SING N N 2 JRK C11 C9 SING N N 3 JRK C8 C9 DOUB Y N 4 JRK C8 C7 SING Y N 5 JRK C9 C10 SING Y N 6 JRK C20 C21 SING N N 7 JRK C20 C7 SING N N 8 JRK C20 C19 SING N N 9 JRK C7 C5 DOUB Y N 10 JRK C10 C6 DOUB Y N 11 JRK C19 C18 SING N N 12 JRK C5 C6 SING Y N 13 JRK C5 N3 SING N N 14 JRK C6 N4 SING N N 15 JRK C18 N3 SING N N 16 JRK C18 C24 SING N N 17 JRK N3 C3 SING N N 18 JRK O3 C14 SING N N 19 JRK N4 C13 SING N N 20 JRK N4 C4 SING N N 21 JRK O11 C26 DOUB N N 22 JRK C24 C26 SING N N 23 JRK C24 C23 DOUB N N 24 JRK C26 O10 SING N N 25 JRK C13 C14 SING N N 26 JRK C3 C23 SING N N 27 JRK C3 C4 SING N N 28 JRK C3 C2 SING N N 29 JRK C14 C15 SING N N 30 JRK C23 C25 SING N N 31 JRK C4 N2 DOUB N N 32 JRK O2 C2 DOUB N N 33 JRK C15 C16 SING N N 34 JRK C15 O4 SING N N 35 JRK C16 O5 SING N N 36 JRK C16 C17 SING N N 37 JRK C2 N1 SING N N 38 JRK O6 C17 SING N N 39 JRK O6 P1 SING N N 40 JRK N2 C1 SING N N 41 JRK N1 C1 SING N N 42 JRK O9 P1 DOUB N N 43 JRK C1 O1 DOUB N N 44 JRK P1 O7 SING N N 45 JRK P1 O8 SING N N 46 JRK C10 H1 SING N N 47 JRK N1 H2 SING N N 48 JRK C11 H3 SING N N 49 JRK C11 H4 SING N N 50 JRK C11 H5 SING N N 51 JRK C12 H6 SING N N 52 JRK C12 H7 SING N N 53 JRK C12 H8 SING N N 54 JRK C13 H9 SING N N 55 JRK C13 H10 SING N N 56 JRK C14 H11 SING N N 57 JRK C15 H12 SING N N 58 JRK O3 H13 SING N N 59 JRK C16 H14 SING N N 60 JRK O4 H15 SING N N 61 JRK C17 H16 SING N N 62 JRK C17 H17 SING N N 63 JRK O5 H18 SING N N 64 JRK O7 H19 SING N N 65 JRK O8 H20 SING N N 66 JRK C18 H21 SING N N 67 JRK C19 H22 SING N N 68 JRK C19 H23 SING N N 69 JRK C21 H24 SING N N 70 JRK C21 H25 SING N N 71 JRK C21 H26 SING N N 72 JRK C22 H27 SING N N 73 JRK C22 H28 SING N N 74 JRK C22 H29 SING N N 75 JRK C25 H30 SING N N 76 JRK C25 H31 SING N N 77 JRK C25 H32 SING N N 78 JRK O10 H33 SING N N 79 # # 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 JRK InChI InChI 1.03 "InChI=1S/C26H33N4O11P/c1-10-6-13-19-18(11(10)2)25(4,5)7-14-17(21(34)35)12(3)26(30(14)19)22(27-24(37)28-23(26)36)29(13)8-15(31)20(33)16(32)9-41-42(38,39)40/h6,14-16,20,31-33H,7-9H2,1-5H3,(H,34,35)(H,28,36,37)(H2,38,39,40)/t14-,15-,16+,20-,26-/m0/s1" JRK InChIKey InChI 1.03 YDFPPSZXINEINN-HHMFRQPQSA-N JRK 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@@]34[N@@]5[C@@H](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O" JRK SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O" JRK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4C(=O)O)C)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C" JRK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(CC4N3C5(C(=C4C(=O)O)C)C(=O)NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JRK "Create component" 2019-03-21 RCSB JRK "Initial release" 2019-08-28 RCSB ##