data_JQH # _chem_comp.id JQH _chem_comp.name "prFMN cofactor and phenylpropiolic acid adduct" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H35 N4 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-20 _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 626.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQH _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 6R33 _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 JQH C1 C1 C 0 1 N N N 22.484 11.580 26.882 1.008 -3.393 -1.148 C1 JQH 1 JQH N1 N1 N 0 1 N N N 22.167 12.859 26.522 1.880 -3.127 -2.132 N1 JQH 2 JQH C2 C2 C 0 1 N N N 21.564 13.229 25.348 2.586 -1.974 -2.154 C2 JQH 3 JQH C3 C3 C 0 1 N N S 21.002 12.120 24.567 2.426 -0.966 -1.054 C3 JQH 4 JQH C4 C4 C 0 1 N N N 21.685 10.841 24.860 1.181 -1.259 -0.287 C4 JQH 5 JQH N2 N2 N 0 1 N N N 22.266 10.572 26.023 0.587 -2.424 -0.327 N2 JQH 6 JQH N3 N3 N 0 1 N N R 20.694 12.389 23.215 2.410 0.441 -1.546 N3 JQH 7 JQH C5 C5 C 0 1 Y N N 20.790 11.372 22.236 2.240 1.308 -0.439 C5 JQH 8 JQH C6 C6 C 0 1 Y N N 21.245 10.104 22.614 1.319 0.936 0.548 C6 JQH 9 JQH N4 N4 N 0 1 N N N 21.584 9.817 23.961 0.613 -0.270 0.448 N4 JQH 10 JQH C7 C7 C 0 1 Y N N 20.385 11.653 20.910 2.940 2.506 -0.291 C7 JQH 11 JQH C8 C8 C 0 1 Y N N 20.511 10.636 19.930 2.665 3.314 0.803 C8 JQH 12 JQH C9 C9 C 0 1 Y N N 20.986 9.379 20.322 1.751 2.929 1.774 C9 JQH 13 JQH C10 C10 C 0 1 Y N N 21.377 9.129 21.629 1.082 1.735 1.651 C10 JQH 14 JQH C11 C11 C 0 1 N N N 21.059 8.214 19.342 1.503 3.829 2.958 C11 JQH 15 JQH C12 C12 C 0 1 N N N 20.218 10.830 18.472 3.284 4.670 1.048 C12 JQH 16 JQH O1 O1 O 0 1 N N N 23.089 11.426 27.955 0.567 -4.518 -1.023 O1 JQH 17 JQH C13 C13 C 0 1 N N N 21.729 8.438 24.453 -0.693 -0.471 1.081 C13 JQH 18 JQH C14 C14 C 0 1 N N S 19.465 13.251 23.185 3.839 0.498 -1.962 C14 JQH 19 JQH C15 C15 C 0 1 N N N 19.853 13.070 20.681 3.994 2.925 -1.276 C15 JQH 20 JQH C16 C16 C 0 1 N N N 18.821 13.273 21.821 4.226 1.888 -2.369 C16 JQH 21 JQH C17 C17 C 0 1 N N N 19.089 13.366 19.394 5.347 3.140 -0.584 C17 JQH 22 JQH C18 C18 C 0 1 N N N 21.005 14.064 20.726 3.576 4.221 -1.989 C18 JQH 23 JQH O2 O2 O 0 1 N N N 21.446 14.409 25.029 3.336 -1.818 -3.091 O2 JQH 24 JQH C19 C19 C 0 1 N N S 23.154 7.960 24.705 -1.800 -0.060 0.108 C19 JQH 25 JQH C20 C20 C 0 1 N N S 23.154 6.537 25.236 -3.163 -0.269 0.769 C20 JQH 26 JQH C21 C21 C 0 1 N N R 24.556 5.951 25.372 -4.271 0.142 -0.204 C21 JQH 27 JQH O3 O3 O 0 1 N N N 26.853 6.298 26.018 -6.669 0.206 -0.489 O3 JQH 28 JQH P1 P1 P 0 1 N N N 27.588 5.800 27.353 -8.235 0.086 -0.134 P1 JQH 29 JQH O4 O4 O 0 1 N N N 26.923 4.478 27.704 -8.620 1.187 0.975 O4 JQH 30 JQH O5 O5 O 0 1 N N N 27.403 6.840 28.419 -9.107 0.336 -1.464 O5 JQH 31 JQH O6 O6 O 0 1 N N N 29.019 5.602 26.866 -8.519 -1.267 0.394 O6 JQH 32 JQH O7 O7 O 0 1 N N N 23.921 8.045 23.517 -1.644 1.319 -0.236 O7 JQH 33 JQH O8 O8 O 0 1 N N N 22.483 6.542 26.498 -3.319 -1.647 1.113 O8 JQH 34 JQH O9 O9 O 0 1 N N N 24.447 4.707 26.074 -4.115 1.520 -0.548 O9 JQH 35 JQH C22 C22 C 0 1 N N N 18.654 12.673 24.333 4.539 -0.087 -0.761 C22 JQH 36 JQH C23 C23 C 0 1 N N N 19.456 11.960 25.159 3.687 -0.977 -0.210 C23 JQH 37 JQH C24 C24 C 0 1 Y N N 19.174 11.068 26.314 3.939 -1.807 0.988 C24 JQH 38 JQH C25 C25 C 0 1 Y N N 18.853 9.726 26.048 4.018 -3.195 0.874 C25 JQH 39 JQH C26 C26 C 0 1 Y N N 18.974 8.764 27.019 4.254 -3.964 1.995 C26 JQH 40 JQH C27 C27 C 0 1 Y N N 19.352 9.115 28.284 4.411 -3.361 3.230 C27 JQH 41 JQH C28 C28 C 0 1 Y N N 19.604 10.426 28.595 4.333 -1.985 3.350 C28 JQH 42 JQH C29 C29 C 0 1 Y N N 19.521 11.395 27.622 4.104 -1.204 2.235 C29 JQH 43 JQH C30 C30 C 0 1 N N N 25.526 6.884 26.065 -5.634 -0.067 0.458 C30 JQH 44 JQH H1 H1 H 0 1 N N N 22.394 13.587 27.169 2.024 -3.779 -2.835 H1 JQH 45 JQH H2 H2 H 0 1 N N N 21.790 8.165 21.886 0.393 1.436 2.427 H2 JQH 46 JQH H3 H3 H 0 1 N N N 22.045 8.205 18.855 0.693 4.520 2.726 H3 JQH 47 JQH H4 H4 H 0 1 N N N 20.910 7.269 19.884 1.228 3.224 3.822 H4 JQH 48 JQH H5 H5 H 0 1 N N N 20.274 8.327 18.579 2.408 4.392 3.182 H5 JQH 49 JQH H6 H6 H 0 1 N N N 19.167 10.575 18.272 4.131 4.566 1.726 H6 JQH 50 JQH H7 H7 H 0 1 N N N 20.400 11.880 18.198 3.626 5.091 0.102 H7 JQH 51 JQH H8 H8 H 0 1 N N N 20.873 10.177 17.876 2.542 5.333 1.493 H8 JQH 52 JQH H9 H9 H 0 1 N N N 21.176 8.360 25.401 -0.812 -1.522 1.343 H9 JQH 53 JQH H10 H10 H 0 1 N N N 21.277 7.767 23.708 -0.757 0.138 1.982 H10 JQH 54 JQH H11 H11 H 0 1 N N N 19.753 14.279 23.450 4.010 -0.146 -2.828 H11 JQH 55 JQH H12 H12 H 0 1 N N N 18.324 14.244 21.680 5.288 1.903 -2.641 H12 JQH 56 JQH H13 H13 H 0 1 N N N 18.074 12.468 21.769 3.652 2.180 -3.255 H13 JQH 57 JQH H14 H14 H 0 1 N N N 18.238 12.674 19.305 5.258 3.945 0.145 H14 JQH 58 JQH H15 H15 H 0 1 N N N 18.719 14.402 19.417 5.645 2.223 -0.078 H15 JQH 59 JQH H16 H16 H 0 1 N N N 19.759 13.236 18.532 6.097 3.405 -1.329 H16 JQH 60 JQH H17 H17 H 0 1 N N N 21.597 13.899 21.638 3.814 5.076 -1.357 H17 JQH 61 JQH H18 H18 H 0 1 N N N 21.646 13.923 19.843 4.115 4.306 -2.933 H18 JQH 62 JQH H19 H19 H 0 1 N N N 20.605 15.089 20.729 2.504 4.199 -2.183 H19 JQH 63 JQH H20 H20 H 0 1 N N N 23.599 8.610 25.473 -1.736 -0.669 -0.794 H20 JQH 64 JQH H21 H21 H 0 1 N N N 22.591 5.910 24.529 -3.227 0.340 1.671 H21 JQH 65 JQH H22 H22 H 0 1 N N N 24.938 5.757 24.359 -4.207 -0.467 -1.105 H22 JQH 66 JQH H23 H23 H 0 1 N N N 27.533 3.766 27.552 -8.460 2.099 0.696 H23 JQH 67 JQH H24 H24 H 0 1 N N N 28.243 7.229 28.632 -10.063 0.279 -1.325 H24 JQH 68 JQH H25 H25 H 0 1 N N N 24.806 7.744 23.689 -1.690 1.920 0.519 H25 JQH 69 JQH H26 H26 H 0 1 N N N 22.469 5.661 26.853 -3.273 -2.249 0.358 H26 JQH 70 JQH H27 H27 H 0 1 N N N 25.310 4.321 26.172 -4.161 2.122 0.208 H27 JQH 71 JQH H28 H28 H 0 1 N N N 17.592 12.811 24.470 5.530 0.150 -0.405 H28 JQH 72 JQH H31 H31 H 0 1 N N N 18.506 9.447 25.064 3.895 -3.667 -0.090 H31 JQH 73 JQH H32 H32 H 0 1 N N N 18.771 7.730 26.783 4.316 -5.039 1.908 H32 JQH 74 JQH H33 H33 H 0 1 N N N 19.453 8.354 29.044 4.595 -3.967 4.105 H33 JQH 75 JQH H34 H34 H 0 1 N N N 19.868 10.699 29.606 4.456 -1.520 4.317 H34 JQH 76 JQH H35 H35 H 0 1 N N N 19.728 12.424 27.876 4.049 -0.130 2.329 H35 JQH 77 JQH H36 H36 H 0 1 N N N 25.533 7.857 25.552 -5.718 -1.099 0.800 H36 JQH 78 JQH H37 H37 H 0 1 N N N 25.220 7.024 27.112 -5.733 0.607 1.308 H37 JQH 79 # # 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 JQH C12 C8 SING N N 1 JQH C11 C9 SING N N 2 JQH C17 C15 SING N N 3 JQH C8 C9 DOUB Y N 4 JQH C8 C7 SING Y N 5 JQH C9 C10 SING Y N 6 JQH C15 C18 SING N N 7 JQH C15 C7 SING N N 8 JQH C15 C16 SING N N 9 JQH C7 C5 DOUB Y N 10 JQH C10 C6 DOUB Y N 11 JQH C16 C14 SING N N 12 JQH C5 C6 SING Y N 13 JQH C5 N3 SING N N 14 JQH C6 N4 SING N N 15 JQH C14 N3 SING N N 16 JQH C14 C22 SING N N 17 JQH N3 C3 SING N N 18 JQH O7 C19 SING N N 19 JQH N4 C13 SING N N 20 JQH N4 C4 SING N N 21 JQH C22 C23 DOUB N N 22 JQH C13 C19 SING N N 23 JQH C3 C4 SING N N 24 JQH C3 C23 SING N N 25 JQH C3 C2 SING N N 26 JQH C19 C20 SING N N 27 JQH C4 N2 DOUB N N 28 JQH O2 C2 DOUB N N 29 JQH C23 C24 SING N N 30 JQH C20 C21 SING N N 31 JQH C20 O8 SING N N 32 JQH C2 N1 SING N N 33 JQH C21 C30 SING N N 34 JQH C21 O9 SING N N 35 JQH O3 C30 SING N N 36 JQH O3 P1 SING N N 37 JQH N2 C1 SING N N 38 JQH C25 C24 DOUB Y N 39 JQH C25 C26 SING Y N 40 JQH C24 C29 SING Y N 41 JQH N1 C1 SING N N 42 JQH O6 P1 DOUB N N 43 JQH C1 O1 DOUB N N 44 JQH C26 C27 DOUB Y N 45 JQH P1 O4 SING N N 46 JQH P1 O5 SING N N 47 JQH C29 C28 DOUB Y N 48 JQH C27 C28 SING Y N 49 JQH N1 H1 SING N N 50 JQH C10 H2 SING N N 51 JQH C11 H3 SING N N 52 JQH C11 H4 SING N N 53 JQH C11 H5 SING N N 54 JQH C12 H6 SING N N 55 JQH C12 H7 SING N N 56 JQH C12 H8 SING N N 57 JQH C13 H9 SING N N 58 JQH C13 H10 SING N N 59 JQH C14 H11 SING N N 60 JQH C16 H12 SING N N 61 JQH C16 H13 SING N N 62 JQH C17 H14 SING N N 63 JQH C17 H15 SING N N 64 JQH C17 H16 SING N N 65 JQH C18 H17 SING N N 66 JQH C18 H18 SING N N 67 JQH C18 H19 SING N N 68 JQH C19 H20 SING N N 69 JQH C20 H21 SING N N 70 JQH C21 H22 SING N N 71 JQH O4 H23 SING N N 72 JQH O5 H24 SING N N 73 JQH O7 H25 SING N N 74 JQH O8 H26 SING N N 75 JQH O9 H27 SING N N 76 JQH C22 H28 SING N N 77 JQH C25 H31 SING N N 78 JQH C26 H32 SING N N 79 JQH C27 H33 SING N N 80 JQH C28 H34 SING N N 81 JQH C29 H35 SING N N 82 JQH C30 H36 SING N N 83 JQH C30 H37 SING N N 84 # # 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 JQH InChI InChI 1.03 "InChI=1S/C30H35N4O9P/c1-15-10-20-24-23(16(15)2)29(3,4)12-18-11-19(17-8-6-5-7-9-17)30(34(18)24)26(31-28(39)32-27(30)38)33(20)13-21(35)25(37)22(36)14-43-44(40,41)42/h5-11,18,21-22,25,35-37H,12-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,21+,22-,25+,30+/m1/s1" JQH InChIKey InChI 1.03 PESIXFCXBGLILZ-QNFINUSWSA-N JQH 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=C4c6ccccc6" JQH 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=C4c6ccccc6" JQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C" JQH SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(CC4N3C5(C(=C4)c6ccccc6)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 JQH "Create component" 2019-03-20 RCSB JQH "Initial release" 2019-08-28 RCSB ##