data_JRH # _chem_comp.id JRH _chem_comp.name "prFMN cofactor and crotonic acid adduct" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 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 2019-03-21 _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 566.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRH _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 6R3J _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 JRH O9 O1 O 0 1 N N N 26.963 4.454 27.816 -8.532 -0.659 -1.745 O9 JRH 1 JRH C7 C1 C 0 1 N N N 21.421 10.601 25.035 1.520 1.564 0.525 C7 JRH 2 JRH O8 O2 O 0 1 N N N 27.395 6.867 28.431 -8.040 -1.777 0.583 O8 JRH 3 JRH C5 C2 C 0 1 Y N N 20.999 9.183 20.335 1.812 -3.159 0.440 C5 JRH 4 JRH N1 N1 N 0 1 N N N 21.426 9.617 24.066 0.995 0.366 0.874 N1 JRH 5 JRH C4 C3 C 0 1 Y N N 20.591 10.466 19.953 3.169 -3.097 0.159 C4 JRH 6 JRH C2 C4 C 0 1 Y N N 20.804 11.192 22.294 3.137 -0.708 0.397 C2 JRH 7 JRH N3 N2 N 0 1 N N N 21.916 10.359 26.202 0.805 2.646 0.718 N3 JRH 8 JRH C1 C5 C 0 1 Y N N 21.166 9.908 22.670 1.760 -0.784 0.649 C1 JRH 9 JRH C3 C6 C 0 1 Y N N 20.492 11.498 20.932 3.842 -1.885 0.119 C3 JRH 10 JRH C6 C7 C 0 1 Y N N 21.322 8.918 21.672 1.105 -2.004 0.675 C6 JRH 11 JRH C8 C8 C 0 1 N N S 20.757 11.934 24.705 2.886 1.632 -0.068 C8 JRH 12 JRH N2 N3 N 0 1 N N R 20.641 12.215 23.294 3.757 0.555 0.449 N2 JRH 13 JRH C9 C9 C 0 1 N N N 22.227 11.420 26.992 1.325 3.866 0.541 C9 JRH 14 JRH N4 N4 N 0 1 N N N 21.941 12.690 26.649 2.656 4.039 0.460 N4 JRH 15 JRH C10 C10 C 0 1 N N N 21.465 13.060 25.441 3.472 2.994 0.219 C10 JRH 16 JRH C11 C11 C 0 1 N N R 19.670 13.325 23.159 4.863 0.600 -0.548 C11 JRH 17 JRH C12 C12 C 0 1 N N N 19.106 13.440 21.766 5.881 -0.453 -0.232 C12 JRH 18 JRH C13 C13 C 0 1 N N N 20.096 12.977 20.670 5.295 -1.863 -0.270 C13 JRH 19 JRH C14 C14 C 0 1 N N N 21.072 8.069 19.334 1.124 -4.500 0.484 C14 JRH 20 JRH C15 C15 C 0 1 N N N 20.309 10.752 18.493 3.803 -4.445 -0.091 C15 JRH 21 JRH C16 C16 C 0 1 N N N 21.372 13.852 20.713 6.126 -2.673 0.743 C16 JRH 22 JRH C17 C17 C 0 1 N N N 19.360 13.318 19.366 5.522 -2.427 -1.672 C17 JRH 23 JRH O1 O3 O 0 1 N N N 22.826 11.325 28.049 0.592 4.831 0.481 O1 JRH 24 JRH O2 O4 O 0 1 N N N 21.514 14.235 25.092 4.667 3.171 0.258 O2 JRH 25 JRH C18 C18 C 0 1 N N N 21.601 8.221 24.478 -0.352 0.314 1.451 C18 JRH 26 JRH C19 C19 C 0 1 N N S 23.044 7.831 24.803 -1.382 0.158 0.330 C19 JRH 27 JRH O3 O5 O 0 1 N N N 23.831 8.001 23.614 -1.288 1.271 -0.562 O3 JRH 28 JRH C20 C20 C 0 1 N N S 23.135 6.396 25.337 -2.787 0.104 0.932 C20 JRH 29 JRH C21 C21 C 0 1 N N R 24.576 5.876 25.435 -3.817 -0.052 -0.188 C21 JRH 30 JRH O4 O6 O 0 1 N N N 24.532 4.628 26.122 -3.723 1.061 -1.080 O4 JRH 31 JRH O5 O7 O 0 1 N N N 22.506 6.418 26.636 -2.881 -1.009 1.824 O5 JRH 32 JRH C22 C22 C 0 1 N N N 25.513 6.806 26.185 -5.222 -0.106 0.414 C22 JRH 33 JRH O6 O8 O 0 1 N N N 26.879 6.266 26.054 -6.174 -0.368 -0.619 O6 JRH 34 JRH P1 P1 P 0 1 N N N 27.597 5.750 27.417 -7.755 -0.492 -0.345 P1 JRH 35 JRH O7 O9 O 0 1 N N N 29.038 5.610 26.949 -8.233 0.728 0.343 O7 JRH 36 JRH C23 C23 C 0 1 N N R 19.323 12.102 25.292 2.896 1.457 -1.603 C23 JRH 37 JRH C24 C24 C 0 1 N N N 18.665 13.092 24.322 4.079 0.472 -1.862 C24 JRH 38 JRH C25 C25 C 0 1 N N N 18.480 10.856 25.572 1.582 0.887 -2.126 C25 JRH 39 JRH H1 H1 H 0 1 N N N 27.588 3.748 27.705 -9.491 -0.739 -1.655 H1 JRH 40 JRH H3 H3 H 0 1 N N N 28.226 7.295 28.601 -7.751 -2.614 0.195 H3 JRH 41 JRH H5 H5 H 0 1 N N N 21.696 7.942 21.945 0.046 -2.081 0.866 H5 JRH 42 JRH H6 H6 H 0 1 N N N 22.091 13.405 27.332 3.031 4.927 0.550 H6 JRH 43 JRH H7 H7 H 0 1 N N N 20.201 14.263 23.378 5.352 1.577 -0.524 H7 JRH 44 JRH H8 H8 H 0 1 N N N 18.845 14.492 21.580 6.703 -0.400 -0.953 H8 JRH 45 JRH H9 H9 H 0 1 N N N 18.199 12.820 21.703 6.294 -0.277 0.766 H9 JRH 46 JRH H10 H10 H 0 1 N N N 22.078 8.040 18.889 0.850 -4.801 -0.527 H10 JRH 47 JRH H11 H11 H 0 1 N N N 20.866 7.112 19.835 1.798 -5.241 0.914 H11 JRH 48 JRH H12 H12 H 0 1 N N N 20.326 8.237 18.543 0.226 -4.428 1.097 H12 JRH 49 JRH H13 H13 H 0 1 N N N 19.246 10.566 18.281 3.300 -4.933 -0.925 H13 JRH 50 JRH H14 H14 H 0 1 N N N 20.548 11.803 18.272 4.858 -4.311 -0.330 H14 JRH 51 JRH H15 H15 H 0 1 N N N 20.928 10.095 17.865 3.708 -5.062 0.803 H15 JRH 52 JRH H16 H16 H 0 1 N N N 21.932 13.639 21.635 5.756 -3.697 0.781 H16 JRH 53 JRH H17 H17 H 0 1 N N N 22.002 13.624 19.840 7.172 -2.675 0.435 H17 JRH 54 JRH H18 H18 H 0 1 N N N 21.089 14.915 20.693 6.039 -2.219 1.730 H18 JRH 55 JRH H19 H19 H 0 1 N N N 18.442 12.716 19.294 5.317 -3.497 -1.671 H19 JRH 56 JRH H20 H20 H 0 1 N N N 19.099 14.386 19.361 4.854 -1.929 -2.376 H20 JRH 57 JRH H21 H21 H 0 1 N N N 20.012 13.096 18.508 6.556 -2.255 -1.970 H21 JRH 58 JRH H22 H22 H 0 1 N N N 20.988 8.048 25.375 -0.424 -0.534 2.131 H22 JRH 59 JRH H23 H23 H 0 1 N N N 21.246 7.575 23.662 -0.548 1.236 1.998 H23 JRH 60 JRH H24 H24 H 0 1 N N N 23.414 8.510 25.585 -1.186 -0.764 -0.218 H24 JRH 61 JRH H25 H25 H 0 1 N N N 24.733 7.764 23.794 -1.451 2.126 -0.141 H25 JRH 62 JRH H26 H26 H 0 1 N N N 22.571 5.736 24.662 -2.983 1.026 1.480 H26 JRH 63 JRH H27 H27 H 0 1 N N N 24.964 5.731 24.416 -3.621 -0.974 -0.736 H27 JRH 64 JRH H28 H28 H 0 1 N N N 25.412 4.278 26.200 -3.886 1.916 -0.660 H28 JRH 65 JRH H29 H29 H 0 1 N N N 22.534 5.548 27.017 -2.718 -1.864 1.404 H29 JRH 66 JRH H30 H30 H 0 1 N N N 25.466 7.816 25.751 -5.268 -0.900 1.160 H30 JRH 67 JRH H31 H31 H 0 1 N N N 25.227 6.850 27.246 -5.452 0.849 0.886 H31 JRH 68 JRH H32 H32 H 0 1 N N N 19.439 12.628 26.251 3.109 2.418 -2.083 H32 JRH 69 JRH H33 H33 H 0 1 N N N 18.455 14.042 24.836 4.672 0.804 -2.711 H33 JRH 70 JRH H34 H34 H 0 1 N N N 17.727 12.671 23.932 3.694 -0.532 -2.013 H34 JRH 71 JRH H35 H35 H 0 1 N N N 19.017 10.199 26.272 0.766 1.561 -1.867 H35 JRH 72 JRH H36 H36 H 0 1 N N N 17.519 11.156 26.015 1.637 0.782 -3.209 H36 JRH 73 JRH H37 H37 H 0 1 N N N 18.298 10.317 24.630 1.404 -0.089 -1.674 H37 JRH 74 # # 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 JRH C15 C4 SING N N 1 JRH C14 C5 SING N N 2 JRH C17 C13 SING N N 3 JRH C4 C5 DOUB Y N 4 JRH C4 C3 SING Y N 5 JRH C5 C6 SING Y N 6 JRH C13 C16 SING N N 7 JRH C13 C3 SING N N 8 JRH C13 C12 SING N N 9 JRH C3 C2 DOUB Y N 10 JRH C6 C1 DOUB Y N 11 JRH C12 C11 SING N N 12 JRH C2 C1 SING Y N 13 JRH C2 N2 SING N N 14 JRH C1 N1 SING N N 15 JRH C11 N2 SING N N 16 JRH C11 C24 SING N N 17 JRH N2 C8 SING N N 18 JRH O3 C19 SING N N 19 JRH N1 C18 SING N N 20 JRH N1 C7 SING N N 21 JRH C24 C23 SING N N 22 JRH C18 C19 SING N N 23 JRH C8 C7 SING N N 24 JRH C8 C23 SING N N 25 JRH C8 C10 SING N N 26 JRH C19 C20 SING N N 27 JRH C7 N3 DOUB N N 28 JRH O2 C10 DOUB N N 29 JRH C23 C25 SING N N 30 JRH C20 C21 SING N N 31 JRH C20 O5 SING N N 32 JRH C21 O4 SING N N 33 JRH C21 C22 SING N N 34 JRH C10 N4 SING N N 35 JRH O6 C22 SING N N 36 JRH O6 P1 SING N N 37 JRH N3 C9 SING N N 38 JRH N4 C9 SING N N 39 JRH O7 P1 DOUB N N 40 JRH C9 O1 DOUB N N 41 JRH P1 O9 SING N N 42 JRH P1 O8 SING N N 43 JRH O9 H1 SING N N 44 JRH O8 H3 SING N N 45 JRH C6 H5 SING N N 46 JRH N4 H6 SING N N 47 JRH C11 H7 SING N N 48 JRH C12 H8 SING N N 49 JRH C12 H9 SING N N 50 JRH C14 H10 SING N N 51 JRH C14 H11 SING N N 52 JRH C14 H12 SING N N 53 JRH C15 H13 SING N N 54 JRH C15 H14 SING N N 55 JRH C15 H15 SING N N 56 JRH C16 H16 SING N N 57 JRH C16 H17 SING N N 58 JRH C16 H18 SING N N 59 JRH C17 H19 SING N N 60 JRH C17 H20 SING N N 61 JRH C17 H21 SING N N 62 JRH C18 H22 SING N N 63 JRH C18 H23 SING N N 64 JRH C19 H24 SING N N 65 JRH O3 H25 SING N N 66 JRH C20 H26 SING N N 67 JRH C21 H27 SING N N 68 JRH O4 H28 SING N N 69 JRH O5 H29 SING N N 70 JRH C22 H30 SING N N 71 JRH C22 H31 SING N N 72 JRH C23 H32 SING N N 73 JRH C24 H33 SING N N 74 JRH C24 H34 SING N N 75 JRH C25 H35 SING N N 76 JRH C25 H36 SING N N 77 JRH C25 H37 SING N N 78 # # 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 JRH InChI InChI 1.03 "InChI=1S/C25H35N4O9P/c1-11-6-15-19-18(13(11)3)24(4,5)8-14-7-12(2)25(29(14)19)21(26-23(34)27-22(25)33)28(15)9-16(30)20(32)17(31)10-38-39(35,36)37/h6,12,14,16-17,20,30-32H,7-10H2,1-5H3,(H,27,33,34)(H2,35,36,37)/t12-,14-,16+,17-,20+,25+/m1/s1" JRH InChIKey InChI 1.03 FBBFRJDRDBTJFO-VOBMUHBHSA-N JRH SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C@]15[N@]2c34" JRH SMILES CACTVS 3.385 "C[CH]1C[CH]2CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[N]2c34" JRH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H](C4)C)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C" JRH SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)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 JRH "Create component" 2019-03-21 RCSB JRH "Other modification" 2019-03-29 EBI JRH "Initial release" 2019-08-28 RCSB ##