data_JQZ # _chem_comp.id JQZ _chem_comp.name "prFMN cofactor and phenylpropiolic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H36 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 671.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 6R32 _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 JQZ N1 N1 N 0 1 N N N 22.116 12.924 26.527 ? ? ? N1 JQZ 1 JQZ N3 N2 N 0 1 Y N N 20.647 12.420 23.186 ? ? ? N3 JQZ 2 JQZ C4 C1 C 0 1 Y N N 21.558 10.927 24.894 ? ? ? C4 JQZ 3 JQZ C5 C2 C 0 1 Y N N 20.751 11.400 22.236 ? ? ? C5 JQZ 4 JQZ C6 C3 C 0 1 Y N N 21.164 10.137 22.635 ? ? ? C6 JQZ 5 JQZ C7 C4 C 0 1 Y N N 20.422 11.665 20.868 ? ? ? C7 JQZ 6 JQZ C8 C5 C 0 1 Y N N 20.526 10.622 19.927 ? ? ? C8 JQZ 7 JQZ C10 C6 C 0 1 Y N N 21.321 9.151 21.651 ? ? ? C10 JQZ 8 JQZ C13 C7 C 0 1 N N N 21.641 8.504 24.504 ? ? ? C13 JQZ 9 JQZ C15 C8 C 0 1 N N N 19.947 13.104 20.639 ? ? ? C15 JQZ 10 JQZ C17 C9 C 0 1 N N N 21.187 13.992 20.646 ? ? ? C17 JQZ 11 JQZ C20 C10 C 0 1 N N S 23.097 6.605 25.300 ? ? ? C20 JQZ 12 JQZ C21 C11 C 0 1 N N R 24.467 6.000 25.443 ? ? ? C21 JQZ 13 JQZ C22 C12 C 0 1 N N N 18.549 13.185 24.260 ? ? ? C22 JQZ 14 JQZ C24 C13 C 0 1 Y N N 18.885 11.429 26.186 ? ? ? C24 JQZ 15 JQZ C26 C14 C 0 1 Y N N 19.451 10.700 28.435 ? ? ? C26 JQZ 16 JQZ C28 C15 C 0 1 Y N N 18.694 9.097 26.841 ? ? ? C28 JQZ 17 JQZ C1 C16 C 0 1 N N N 22.386 11.661 26.911 ? ? ? C1 JQZ 18 JQZ C2 C17 C 0 1 N N N 21.531 13.312 25.328 ? ? ? C2 JQZ 19 JQZ N2 N3 N 0 1 N N N 22.114 10.642 26.097 ? ? ? N2 JQZ 20 JQZ N4 N4 N 0 1 Y N N 21.492 9.861 23.986 ? ? ? N4 JQZ 21 JQZ C9 C19 C 0 1 Y N N 20.953 9.349 20.346 ? ? ? C9 JQZ 22 JQZ C11 C20 C 0 1 N N N 20.989 8.175 19.408 ? ? ? C11 JQZ 23 JQZ C12 C21 C 0 1 N N N 20.225 10.802 18.472 ? ? ? C12 JQZ 24 JQZ O1 O1 O 0 1 N N N 22.971 11.491 27.983 ? ? ? O1 JQZ 25 JQZ C14 C22 C 0 1 N N S 19.577 13.482 23.082 ? ? ? C14 JQZ 26 JQZ C16 C23 C 0 1 N N N 18.930 13.464 21.730 ? ? ? C16 JQZ 27 JQZ C18 C24 C 0 1 N N N 19.217 13.409 19.311 ? ? ? C18 JQZ 28 JQZ O2 O2 O 0 1 N N N 21.418 14.484 25.025 ? ? ? O2 JQZ 29 JQZ C19 C25 C 0 1 N N S 23.037 8.036 24.766 ? ? ? C19 JQZ 30 JQZ O3 O3 O 0 1 N N N 26.794 6.373 26.035 ? ? ? O3 JQZ 31 JQZ P1 P1 P 0 1 N N N 27.530 5.847 27.381 ? ? ? P1 JQZ 32 JQZ O4 O4 O 0 1 N N N 26.876 4.532 27.722 ? ? ? O4 JQZ 33 JQZ O5 O5 O 0 1 N N N 27.319 6.882 28.442 ? ? ? O5 JQZ 34 JQZ O6 O6 O 0 1 N N N 28.962 5.662 26.918 ? ? ? O6 JQZ 35 JQZ O7 O7 O 0 1 N N N 23.800 8.117 23.573 ? ? ? O7 JQZ 36 JQZ O8 O8 O 0 1 N N N 22.409 6.585 26.551 ? ? ? O8 JQZ 37 JQZ O9 O9 O 0 1 N N N 24.379 4.759 26.110 ? ? ? O9 JQZ 38 JQZ C23 C26 C 0 1 N N N 19.313 12.282 25.046 ? ? ? C23 JQZ 39 JQZ C25 C27 C 0 1 Y N N 19.323 11.709 27.500 ? ? ? C25 JQZ 40 JQZ C27 C28 C 0 1 Y N N 19.143 9.395 28.101 ? ? ? C27 JQZ 41 JQZ C29 C29 C 0 1 Y N N 18.553 10.123 25.899 ? ? ? C29 JQZ 42 JQZ C30 C30 C 0 1 N N N 17.255 13.752 24.272 ? ? ? C30 JQZ 43 JQZ O10 O10 O 0 1 N N N 17.256 15.049 24.249 ? ? ? O10 JQZ 44 JQZ O11 O11 O 0 1 N N N 16.209 13.027 24.036 ? ? ? O11 JQZ 45 JQZ C31 C31 C 0 1 N N N 25.457 6.934 26.109 ? ? ? C31 JQZ 46 JQZ H1 H1 H 0 1 N N N 22.360 13.653 27.167 ? ? ? H1 JQZ 47 JQZ H2 H2 H 0 1 N N N 21.748 8.200 21.932 ? ? ? H2 JQZ 48 JQZ H3 H3 H 0 1 N N N 21.086 8.446 25.452 ? ? ? H3 JQZ 49 JQZ H4 H4 H 0 1 N N N 21.190 7.817 23.773 ? ? ? H4 JQZ 50 JQZ H5 H5 H 0 1 N N N 20.890 15.039 20.484 ? ? ? H5 JQZ 51 JQZ H6 H6 H 0 1 N N N 21.697 13.902 21.616 ? ? ? H6 JQZ 52 JQZ H7 H7 H 0 1 N N N 21.869 13.676 19.843 ? ? ? H7 JQZ 53 JQZ H8 H8 H 0 1 N N N 22.537 5.976 24.592 ? ? ? H8 JQZ 54 JQZ H9 H9 H 0 1 N N N 24.842 5.814 24.426 ? ? ? H9 JQZ 55 JQZ H10 H10 H 0 1 N N N 19.794 10.932 29.432 ? ? ? H10 JQZ 56 JQZ H11 H11 H 0 1 N N N 18.451 8.078 26.577 ? ? ? H11 JQZ 57 JQZ H13 H13 H 0 1 N N N 21.353 7.287 19.945 ? ? ? H13 JQZ 58 JQZ H14 H14 H 0 1 N N N 19.977 7.982 19.024 ? ? ? H14 JQZ 59 JQZ H15 H15 H 0 1 N N N 21.664 8.397 18.568 ? ? ? H15 JQZ 60 JQZ H16 H16 H 0 1 N N N 20.378 9.849 17.945 ? ? ? H16 JQZ 61 JQZ H17 H17 H 0 1 N N N 19.180 11.124 18.351 ? ? ? H17 JQZ 62 JQZ H18 H18 H 0 1 N N N 20.895 11.566 18.051 ? ? ? H18 JQZ 63 JQZ H19 H19 H 0 1 N N N 20.028 14.470 23.259 ? ? ? H19 JQZ 64 JQZ H20 H20 H 0 1 N N N 18.512 14.459 21.518 ? ? ? H20 JQZ 65 JQZ H21 H21 H 0 1 N N N 18.121 12.718 21.728 ? ? ? H21 JQZ 66 JQZ H22 H22 H 0 1 N N N 18.935 14.472 19.283 ? ? ? H22 JQZ 67 JQZ H23 H23 H 0 1 N N N 19.884 13.184 18.466 ? ? ? H23 JQZ 68 JQZ H24 H24 H 0 1 N N N 18.312 12.788 19.239 ? ? ? H24 JQZ 69 JQZ H25 H25 H 0 1 N N N 23.483 8.696 25.525 ? ? ? H25 JQZ 70 JQZ H26 H26 H 0 1 N N N 26.802 6.512 29.148 ? ? ? H26 JQZ 71 JQZ H27 H27 H 0 1 N N N 29.182 4.738 26.930 ? ? ? H27 JQZ 72 JQZ H28 H28 H 0 1 N N N 24.686 7.819 23.742 ? ? ? H28 JQZ 73 JQZ H29 H29 H 0 1 N N N 21.547 6.970 26.445 ? ? ? H29 JQZ 74 JQZ H30 H30 H 0 1 N N N 25.154 4.630 26.644 ? ? ? H30 JQZ 75 JQZ H32 H32 H 0 1 N N N 19.561 12.725 27.777 ? ? ? H32 JQZ 76 JQZ H33 H33 H 0 1 N N N 19.256 8.609 28.833 ? ? ? H33 JQZ 77 JQZ H34 H34 H 0 1 N N N 18.172 9.883 24.917 ? ? ? H34 JQZ 78 JQZ H35 H35 H 0 1 N N N 15.468 13.591 23.849 ? ? ? H35 JQZ 79 JQZ H36 H36 H 0 1 N N N 25.441 7.907 25.597 ? ? ? H36 JQZ 80 JQZ H37 H37 H 0 1 N N N 25.177 7.070 27.164 ? ? ? H37 JQZ 81 JQZ C32 C32 C 0 1 Y N N ? ? ? ? ? ? C32 JQZ 82 # # 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 JQZ N1 C1 SING N N 1 JQZ N1 C2 SING N N 2 JQZ N3 C5 SING Y N 3 JQZ N3 C32 SING Y N 4 JQZ N3 C14 SING N N 5 JQZ C4 C32 SING Y N 6 JQZ C4 N2 DOUB N N 7 JQZ C4 N4 SING Y N 8 JQZ C5 C6 DOUB Y N 9 JQZ C5 C7 SING Y N 10 JQZ C6 C10 SING Y N 11 JQZ C6 N4 SING Y N 12 JQZ C7 C8 DOUB Y N 13 JQZ C7 C15 SING N N 14 JQZ C8 C9 SING Y N 15 JQZ C8 C12 SING N N 16 JQZ C10 C9 DOUB Y N 17 JQZ C13 N4 SING N N 18 JQZ C13 C19 SING N N 19 JQZ C15 C17 SING N N 20 JQZ C15 C16 SING N N 21 JQZ C15 C18 SING N N 22 JQZ C20 C21 SING N N 23 JQZ C20 C19 SING N N 24 JQZ C20 O8 SING N N 25 JQZ C21 O9 SING N N 26 JQZ C21 C31 SING N N 27 JQZ C22 C14 SING N N 28 JQZ C22 C23 DOUB N N 29 JQZ C22 C30 SING N N 30 JQZ C24 C23 SING N N 31 JQZ C24 C25 DOUB Y N 32 JQZ C24 C29 SING Y N 33 JQZ C26 C25 SING Y N 34 JQZ C26 C27 DOUB Y N 35 JQZ C28 C27 SING Y N 36 JQZ C28 C29 DOUB Y N 37 JQZ C1 N2 SING N N 38 JQZ C1 O1 DOUB N N 39 JQZ C2 C32 SING N N 40 JQZ C2 O2 DOUB N N 41 JQZ C9 C11 SING N N 42 JQZ C14 C16 SING N N 43 JQZ C19 O7 SING N N 44 JQZ O3 P1 SING N N 45 JQZ O3 C31 SING N N 46 JQZ P1 O4 DOUB N N 47 JQZ P1 O5 SING N N 48 JQZ P1 O6 SING N N 49 JQZ C30 O10 DOUB N N 50 JQZ C30 O11 SING N N 51 JQZ N1 H1 SING N N 52 JQZ C10 H2 SING N N 53 JQZ C13 H3 SING N N 54 JQZ C13 H4 SING N N 55 JQZ C17 H5 SING N N 56 JQZ C17 H6 SING N N 57 JQZ C17 H7 SING N N 58 JQZ C20 H8 SING N N 59 JQZ C21 H9 SING N N 60 JQZ C26 H10 SING N N 61 JQZ C28 H11 SING N N 62 JQZ C11 H13 SING N N 63 JQZ C11 H14 SING N N 64 JQZ C11 H15 SING N N 65 JQZ C12 H16 SING N N 66 JQZ C12 H17 SING N N 67 JQZ C12 H18 SING N N 68 JQZ C14 H19 SING N N 69 JQZ C16 H20 SING N N 70 JQZ C16 H21 SING N N 71 JQZ C18 H22 SING N N 72 JQZ C18 H23 SING N N 73 JQZ C18 H24 SING N N 74 JQZ C19 H25 SING N N 75 JQZ O5 H26 SING N N 76 JQZ O6 H27 SING N N 77 JQZ O7 H28 SING N N 78 JQZ O8 H29 SING N N 79 JQZ O9 H30 SING N N 80 JQZ C25 H32 SING N N 81 JQZ C27 H33 SING N N 82 JQZ C29 H34 SING N N 83 JQZ O11 H35 SING N N 84 JQZ C31 H36 SING N N 85 JQZ C31 H37 SING N N 86 JQZ C23 C32 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 JQZ InChI InChI 1.03 "InChI=1S/C31H36N4O11P/c1-14-10-17-24-22(15(14)2)30(3,4)11-18-21(26(39)40)23(16-8-6-5-7-9-16)31(35(18)24)27(32-29(42)33-28(31)41)34(17)12-19(36)25(38)20(37)13-46-47(43,44)45/h5-10,18-20,25,36-38H,11-13H2,1-4H3,(H,39,40)(H2,43,44,45)(H2,32,33,41,42)/t18-,19-,20+,25-/m0/s1" JQZ InChIKey InChI 1.03 ADKLHBNMILEONB-KSYXXAMZSA-N JQZ SMILES_CANONICAL CACTVS 3.385 "Cc1cc2c3c(c1C)C(C)(C)C[C@H]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[n]34)C(O)=O" JQZ SMILES CACTVS 3.385 "Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O" JQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=CC2=[N](C3=C4(C(=C([C@H]5[N]4=C2C(=C1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O" JQZ SMILES "OpenEye OEToolkits" 2.0.7 "CC1=CC2=[N](C3=C4(C(=C(C5[N]4=C2C(=C1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQZ "Create component" 2019-03-21 RCSB JQZ "Initial release" 2019-08-28 RCSB ##