data_JSH # _chem_comp.id JSH _chem_comp.name "prFMN cofactor and cinnamic acid adduct" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 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 2019-03-22 _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 628.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSH _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 6R3L _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JSH N1 N1 N 0 1 N N N 22.359 13.022 26.356 2.615 4.021 0.736 N1 JSH 1 JSH C2 C1 C 0 1 N N N 21.539 13.313 25.293 3.448 2.973 0.555 C2 JSH 2 JSH O2 O1 O 0 1 N N N 21.390 14.507 24.915 4.636 3.144 0.664 O2 JSH 3 JSH N3 N2 N 0 1 N N R 20.539 12.421 23.242 3.732 0.534 0.737 N3 JSH 4 JSH C4 C2 C 0 1 N N N 21.532 10.893 25.001 1.495 1.536 0.810 C4 JSH 5 JSH N4 N3 N 0 1 N N N 21.540 9.886 24.094 0.970 0.331 1.133 N4 JSH 6 JSH C5 C3 C 0 1 Y N N 20.750 11.374 22.226 3.114 -0.727 0.645 C5 JSH 7 JSH C6 C4 C 0 1 Y N N 21.254 10.123 22.696 1.735 -0.812 0.872 C6 JSH 8 JSH C1 C5 C 0 1 N N N 22.612 11.755 26.802 1.290 3.837 0.845 C1 JSH 9 JSH C3 C6 C 0 1 N N S 20.699 12.178 24.714 2.863 1.618 0.222 C3 JSH 10 JSH N2 N4 N 0 1 N N N 22.244 10.712 26.049 0.776 2.613 1.015 N2 JSH 11 JSH C7 C7 C 0 1 Y N N 20.435 11.584 20.859 3.829 -1.894 0.354 C7 JSH 12 JSH C8 C8 C 0 1 Y N N 20.547 10.527 19.929 3.155 -3.106 0.341 C8 JSH 13 JSH C9 C9 C 0 1 Y N N 21.026 9.295 20.403 1.789 -3.175 0.569 C9 JSH 14 JSH C10 C10 C 0 1 Y N N 21.358 9.105 21.740 1.076 -2.029 0.831 C10 JSH 15 JSH C11 C11 C 0 1 N N N 21.086 8.121 19.448 1.096 -4.514 0.526 C11 JSH 16 JSH C12 C12 C 0 1 N N N 20.259 10.704 18.462 3.802 -4.451 0.110 C12 JSH 17 JSH O1 O2 O 0 1 N N N 23.146 11.616 27.910 0.545 4.796 0.800 O1 JSH 18 JSH C13 C13 C 0 1 N N N 21.810 8.490 24.629 -0.374 0.263 1.715 C13 JSH 19 JSH C14 C14 C 0 1 N N R 19.256 13.150 23.116 4.858 0.610 -0.230 C14 JSH 20 JSH C15 C15 C 0 1 N N N 19.967 13.027 20.562 5.300 -1.862 0.053 C15 JSH 21 JSH C16 C16 C 0 1 N N N 18.888 13.279 21.642 5.879 -0.452 0.029 C16 JSH 22 JSH C17 C17 C 0 1 N N N 19.402 13.362 19.159 5.608 -2.478 -1.318 C17 JSH 23 JSH C18 C18 C 0 1 N N N 21.233 13.897 20.724 6.079 -2.628 1.135 C18 JSH 24 JSH C19 C19 C 0 1 N N S 23.188 8.056 24.815 -1.408 0.133 0.596 C19 JSH 25 JSH C20 C20 C 0 1 N N S 23.133 6.580 25.280 -2.811 0.062 1.203 C20 JSH 26 JSH C21 C21 C 0 1 N N R 24.491 5.999 25.475 -3.845 -0.069 0.083 C21 JSH 27 JSH O3 O3 O 0 1 N N N 26.773 6.378 26.117 -6.204 -0.378 -0.344 O3 JSH 28 JSH P1 P1 P 0 1 N N N 27.564 5.810 27.385 -7.784 -0.511 -0.065 P1 JSH 29 JSH O4 O4 O 0 1 N N N 26.927 4.428 27.689 -8.062 -1.818 0.833 O4 JSH 30 JSH O5 O5 O 0 1 N N N 28.987 5.653 26.965 -8.261 0.692 0.654 O5 JSH 31 JSH O6 O6 O 0 1 N N N 27.438 6.815 28.547 -8.567 -0.645 -1.465 O6 JSH 32 JSH O7 O7 O 0 1 N N N 23.906 8.044 23.611 -1.320 1.267 -0.269 O7 JSH 33 JSH O8 O8 O 0 1 N N N 22.641 6.568 26.575 -2.899 -1.072 2.068 O8 JSH 34 JSH O9 O9 O 0 1 N N N 24.393 4.757 26.168 -3.757 1.066 -0.781 O9 JSH 35 JSH C22 C22 C 0 1 N N N 18.351 12.434 24.160 4.120 0.545 -1.578 C22 JSH 36 JSH C23 C23 C 0 1 N N S 19.229 12.306 25.412 2.894 1.469 -1.311 C23 JSH 37 JSH C24 C24 C 0 1 Y N N 19.079 11.170 26.373 1.627 0.859 -1.854 C24 JSH 38 JSH C25 C25 C 0 1 Y N N 19.653 11.318 27.637 0.640 1.670 -2.382 C25 JSH 39 JSH C26 C26 C 0 1 Y N N 19.908 10.220 28.431 -0.521 1.110 -2.880 C26 JSH 40 JSH C27 C27 C 0 1 Y N N 19.488 8.955 28.042 -0.696 -0.261 -2.850 C27 JSH 41 JSH C28 C28 C 0 1 Y N N 18.858 8.812 26.847 0.291 -1.072 -2.322 C28 JSH 42 JSH C29 C29 C 0 1 Y N N 18.702 9.910 26.000 1.455 -0.513 -1.829 C29 JSH 43 JSH C30 C30 C 0 1 N N N 25.407 6.889 26.272 -5.248 -0.139 0.691 C30 JSH 44 JSH H1 H1 H 0 1 N N N 22.798 13.784 26.833 2.981 4.917 0.768 H1 JSH 45 JSH H4 H4 H 0 1 N N N 21.710 8.133 22.054 0.011 -2.109 0.989 H4 JSH 46 JSH H5 H5 H 0 1 N N N 22.078 8.084 18.973 1.103 -4.959 1.521 H5 JSH 47 JSH H6 H6 H 0 1 N N N 20.910 7.188 20.003 0.066 -4.379 0.196 H6 JSH 48 JSH H7 H7 H 0 1 N N N 20.313 8.238 18.674 1.617 -5.171 -0.169 H7 JSH 49 JSH H8 H8 H 0 1 N N N 19.205 10.460 18.263 3.675 -4.742 -0.933 H8 JSH 50 JSH H9 H9 H 0 1 N N N 20.455 11.747 18.173 4.865 -4.388 0.342 H9 JSH 51 JSH H10 H10 H 0 1 N N N 20.907 10.034 17.878 3.333 -5.195 0.754 H10 JSH 52 JSH H11 H11 H 0 1 N N N 21.316 8.420 25.609 -0.441 -0.602 2.375 H11 JSH 53 JSH H12 H12 H 0 1 N N N 21.341 7.781 23.930 -0.569 1.171 2.286 H12 JSH 54 JSH H13 H13 H 0 1 N N N 19.420 14.170 23.493 5.350 1.586 -0.154 H13 JSH 55 JSH H14 H14 H 0 1 N N N 18.520 14.305 21.493 6.654 -0.410 -0.747 H14 JSH 56 JSH H15 H15 H 0 1 N N N 18.073 12.565 21.452 6.369 -0.263 0.992 H15 JSH 57 JSH H16 H16 H 0 1 N N N 18.492 12.771 18.979 5.306 -3.526 -1.321 H16 JSH 58 JSH H17 H17 H 0 1 N N N 19.159 14.434 19.108 5.058 -1.939 -2.090 H17 JSH 59 JSH H18 H18 H 0 1 N N N 20.154 13.119 18.394 6.677 -2.408 -1.516 H18 JSH 60 JSH H19 H19 H 0 1 N N N 21.687 13.706 21.708 5.851 -3.691 1.063 H19 JSH 61 JSH H20 H20 H 0 1 N N N 21.954 13.645 19.933 7.148 -2.475 0.990 H20 JSH 62 JSH H21 H21 H 0 1 N N N 20.960 14.960 20.647 5.790 -2.260 2.120 H21 JSH 63 JSH H22 H22 H 0 1 N N N 23.690 8.665 25.581 -1.214 -0.775 0.025 H22 JSH 64 JSH H23 H23 H 0 1 N N N 22.533 5.976 24.583 -3.006 0.970 1.774 H23 JSH 65 JSH H24 H24 H 0 1 N N N 24.945 5.831 24.487 -3.651 -0.977 -0.487 H24 JSH 66 JSH H25 H25 H 0 1 N N N 27.571 3.744 27.548 -7.774 -2.645 0.423 H25 JSH 67 JSH H26 H26 H 0 1 N N N 28.299 7.145 28.775 -9.526 -0.729 -1.373 H26 JSH 68 JSH H27 H27 H 0 1 N N N 24.796 7.756 23.776 -1.483 2.112 0.172 H27 JSH 69 JSH H28 H28 H 0 1 N N N 22.596 5.672 26.889 -2.736 -1.917 1.626 H28 JSH 70 JSH H29 H29 H 0 1 N N N 25.262 4.392 26.289 -3.920 1.910 -0.340 H29 JSH 71 JSH H30 H30 H 0 1 N N N 17.455 13.035 24.374 4.736 0.951 -2.378 H30 JSH 72 JSH H31 H31 H 0 1 N N N 18.048 11.441 23.795 3.791 -0.464 -1.807 H31 JSH 73 JSH H32 H32 H 0 1 N N N 19.202 13.257 25.964 3.064 2.447 -1.777 H32 JSH 74 JSH H33 H33 H 0 1 N N N 19.901 12.305 27.998 0.776 2.741 -2.405 H33 JSH 75 JSH H34 H34 H 0 1 N N N 20.439 10.345 29.363 -1.293 1.743 -3.292 H34 JSH 76 JSH H35 H35 H 0 1 N N N 19.659 8.099 28.679 -1.604 -0.699 -3.239 H35 JSH 77 JSH H36 H36 H 0 1 N N N 18.477 7.846 26.552 0.155 -2.143 -2.299 H36 JSH 78 JSH H37 H37 H 0 1 N N N 18.271 9.760 25.021 2.229 -1.147 -1.421 H37 JSH 79 JSH H38 H38 H 0 1 N N N 25.348 7.921 25.895 -5.289 -0.951 1.417 H38 JSH 80 JSH H39 H39 H 0 1 N N N 25.118 6.869 27.333 -5.477 0.804 1.187 H39 JSH 81 # # 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 JSH C12 C8 SING N N 1 JSH C17 C15 SING N N 2 JSH C11 C9 SING N N 3 JSH C8 C9 DOUB Y N 4 JSH C8 C7 SING Y N 5 JSH C9 C10 SING Y N 6 JSH C15 C18 SING N N 7 JSH C15 C7 SING N N 8 JSH C15 C16 SING N N 9 JSH C7 C5 DOUB Y N 10 JSH C16 C14 SING N N 11 JSH C10 C6 DOUB Y N 12 JSH C5 C6 SING Y N 13 JSH C5 N3 SING N N 14 JSH C6 N4 SING N N 15 JSH C14 N3 SING N N 16 JSH C14 C22 SING N N 17 JSH N3 C3 SING N N 18 JSH O7 C19 SING N N 19 JSH N4 C13 SING N N 20 JSH N4 C4 SING N N 21 JSH C22 C23 SING N N 22 JSH C13 C19 SING N N 23 JSH C3 C4 SING N N 24 JSH C3 C2 SING N N 25 JSH C3 C23 SING N N 26 JSH C19 C20 SING N N 27 JSH O2 C2 DOUB N N 28 JSH C4 N2 DOUB N N 29 JSH C20 C21 SING N N 30 JSH C20 O8 SING N N 31 JSH C2 N1 SING N N 32 JSH C23 C24 SING N N 33 JSH C21 O9 SING N N 34 JSH C21 C30 SING N N 35 JSH C29 C24 DOUB Y N 36 JSH C29 C28 SING Y N 37 JSH N2 C1 SING N N 38 JSH O3 C30 SING N N 39 JSH O3 P1 SING N N 40 JSH N1 C1 SING N N 41 JSH C24 C25 SING Y N 42 JSH C1 O1 DOUB N N 43 JSH C28 C27 DOUB Y N 44 JSH O5 P1 DOUB N N 45 JSH P1 O4 SING N N 46 JSH P1 O6 SING N N 47 JSH C25 C26 DOUB Y N 48 JSH C27 C26 SING Y N 49 JSH N1 H1 SING N N 50 JSH C10 H4 SING N N 51 JSH C11 H5 SING N N 52 JSH C11 H6 SING N N 53 JSH C11 H7 SING N N 54 JSH C12 H8 SING N N 55 JSH C12 H9 SING N N 56 JSH C12 H10 SING N N 57 JSH C13 H11 SING N N 58 JSH C13 H12 SING N N 59 JSH C14 H13 SING N N 60 JSH C16 H14 SING N N 61 JSH C16 H15 SING N N 62 JSH C17 H16 SING N N 63 JSH C17 H17 SING N N 64 JSH C17 H18 SING N N 65 JSH C18 H19 SING N N 66 JSH C18 H20 SING N N 67 JSH C18 H21 SING N N 68 JSH C19 H22 SING N N 69 JSH C20 H23 SING N N 70 JSH C21 H24 SING N N 71 JSH O4 H25 SING N N 72 JSH O6 H26 SING N N 73 JSH O7 H27 SING N N 74 JSH O8 H28 SING N N 75 JSH O9 H29 SING N N 76 JSH C22 H30 SING N N 77 JSH C22 H31 SING N N 78 JSH C23 H32 SING N N 79 JSH C25 H33 SING N N 80 JSH C26 H34 SING N N 81 JSH C27 H35 SING N N 82 JSH C28 H36 SING N N 83 JSH C29 H37 SING N N 84 JSH C30 H38 SING N N 85 JSH C30 H39 SING N N 86 # # 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 JSH InChI InChI 1.03 "InChI=1S/C30H37N4O9P/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/h5-10,18-19,21-22,25,35-37H,11-14H2,1-4H3,(H,32,38,39)(H2,40,41,42)/t18-,19+,21+,22-,25+,30+/m1/s1" JSH InChIKey InChI 1.03 WCKFFLZBWSLRDK-BEFVXGCNSA-N JSH 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[C@@H](C[C@@H]5CC(C)(C)c(c1C)c2[N@]45)c6ccccc6" JSH SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC(C)(C)c(c1C)c2[N]45)c6ccccc6" JSH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C" JSH 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 JSH "Create component" 2019-03-22 RCSB JSH "Other modification" 2019-03-30 EBI JSH "Initial release" 2019-08-28 RCSB ##