data_4MJ # _chem_comp.id 4MJ _chem_comp.name ;1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1 ,8-fg]pteridin-7-yl]-D-ribitol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H37 N4 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "phenylpyruvate derived adduct to prenylated FMN cofactor" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 644.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4MJ _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 4ZA9 _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 4MJ C1 C9 C 0 1 Y N N 21.457 9.045 21.740 -0.794 1.335 -2.687 C1 4MJ 1 4MJ C2 C8 C 0 1 Y N N 21.061 9.261 20.405 -1.639 0.748 -3.608 C2 4MJ 2 4MJ C3 C7 C 0 1 Y N N 20.623 10.522 19.983 -2.913 0.326 -3.251 C3 4MJ 3 4MJ C4 C10 C 0 1 N N N 21.817 10.892 24.886 -0.912 2.466 0.798 C4 4MJ 4 4MJ C5 C6 C 0 1 Y N N 20.481 11.625 20.940 -3.366 0.475 -1.949 C5 4MJ 5 4MJ N1 N3 N 0 1 N N N 22.354 12.899 26.518 -1.929 3.192 3.231 N1 4MJ 6 4MJ C6 C2 C 0 1 N N N 22.656 11.662 26.856 -0.717 3.622 2.846 C6 4MJ 7 4MJ O1 O1P O 0 1 N N N 27.450 6.796 28.498 8.641 -0.099 0.779 O1 4MJ 8 4MJ P1 P P 0 1 N N N 27.644 5.751 27.398 7.895 -1.110 -0.229 P1 4MJ 9 4MJ O2 O3P O 0 1 N N N 29.048 5.582 26.933 8.262 -0.777 -1.623 O2 4MJ 10 4MJ O3 O2P O 0 1 N N N 26.976 4.412 27.742 8.344 -2.621 0.098 O3 4MJ 11 4MJ O4 O5* O 0 1 N N N 26.916 6.266 26.079 6.302 -0.971 -0.045 O4 4MJ 12 4MJ C7 C5* C 0 1 N N N 25.575 6.859 26.130 5.583 0.223 -0.362 C7 4MJ 13 4MJ C8 C4* C 0 1 N N R 24.604 5.944 25.410 4.095 0.014 -0.072 C8 4MJ 14 4MJ O5 O4* O 0 1 N N N 24.478 4.691 26.117 3.906 -0.180 1.331 O5 4MJ 15 4MJ C9 C3* C 0 1 N N S 23.187 6.532 25.314 3.309 1.245 -0.527 C9 4MJ 16 4MJ O6 O3* O 0 1 N N N 22.527 6.525 26.597 3.498 1.440 -1.930 O6 4MJ 17 4MJ C10 C2* C 0 1 N N S 23.163 7.963 24.825 1.822 1.037 -0.236 C10 4MJ 18 4MJ O7 O2* O 0 1 N N N 23.938 8.042 23.623 1.633 0.843 1.167 O7 4MJ 19 4MJ C11 C1* C 0 1 N N N 21.760 8.545 24.563 1.036 2.269 -0.691 C11 4MJ 20 4MJ N2 N10 N 0 1 N N N 21.638 9.861 24.056 -0.389 2.069 -0.413 N2 4MJ 21 4MJ C12 C9A C 0 1 Y N N 21.307 10.072 22.697 -1.221 1.484 -1.383 C12 4MJ 22 4MJ C13 C8M C 0 1 N N N 21.113 8.052 19.475 -1.179 0.556 -5.032 C13 4MJ 23 4MJ C14 C7M C 0 1 N N N 20.318 10.662 18.523 -3.721 -0.283 -4.371 C14 4MJ 24 4MJ C15 C5A C 0 1 Y N N 20.845 11.303 22.302 -2.493 1.029 -1.020 C15 4MJ 25 4MJ C16 C3Z C 0 1 N N N 20.061 13.079 20.708 -4.764 0.106 -1.540 C16 4MJ 26 4MJ C17 C4Z C 0 1 N N N 21.316 13.875 20.746 -5.761 0.970 -2.342 C17 4MJ 27 4MJ C18 C5Z C 0 1 N N N 19.346 13.326 19.408 -5.065 -1.367 -1.840 C18 4MJ 28 4MJ C19 C2Z C 0 1 N N N 19.111 13.377 21.794 -5.084 0.356 -0.068 C19 4MJ 29 4MJ C20 C1Z C 0 1 N N S 19.735 13.353 23.167 -3.879 0.214 0.845 C20 4MJ 30 4MJ N3 N5 N 0 1 N N N 20.691 12.346 23.293 -2.829 1.097 0.342 N3 4MJ 31 4MJ C21 C4A C 0 1 N N N 21.422 12.157 24.470 -2.141 1.993 1.188 C21 4MJ 32 4MJ N4 N1 N 0 1 N N N 22.400 10.632 26.066 -0.234 3.329 1.622 N4 4MJ 33 4MJ C22 C4 C 0 1 N N N 21.723 13.243 25.297 -2.688 2.452 2.393 C22 4MJ 34 4MJ O8 O4 O 0 1 N N N 21.542 14.443 25.065 -3.849 2.232 2.694 O8 4MJ 35 4MJ O9 O2 O 0 1 N N N 23.271 11.454 28.007 -0.041 4.281 3.612 O9 4MJ 36 4MJ C23 C6Z C 0 1 N N N 18.657 13.292 24.140 -3.377 -1.204 0.914 C23 4MJ 37 4MJ O10 OZ O 0 1 N N N 18.069 14.384 24.481 -2.368 -1.517 0.329 O10 4MJ 38 4MJ C24 C7Z C 0 1 N N N 18.084 12.128 24.683 -4.136 -2.234 1.711 C24 4MJ 39 4MJ C25 CG3 C 0 1 Y N N 18.665 11.608 25.973 -3.430 -3.562 1.616 C25 4MJ 40 4MJ C26 CD4 C 0 1 Y N N 19.117 12.513 26.939 -3.748 -4.444 0.600 C26 4MJ 41 4MJ C27 CE4 C 0 1 Y N N 19.678 12.092 28.132 -3.100 -5.662 0.514 C27 4MJ 42 4MJ C28 CZ3 C 0 1 Y N N 19.839 10.777 28.339 -2.134 -5.998 1.443 C28 4MJ 43 4MJ C29 CE3 C 0 1 Y N N 19.430 9.795 27.471 -1.815 -5.117 2.459 C29 4MJ 44 4MJ C30 CD3 C 0 1 Y N N 18.828 10.270 26.219 -2.460 -3.897 2.543 C30 4MJ 45 4MJ H1 H1 H 0 1 N N N 21.876 8.093 22.031 0.180 1.667 -3.011 H1 4MJ 46 4MJ H2 H2 H 0 1 N N N 22.582 13.634 27.157 -2.264 3.408 4.114 H2 4MJ 47 4MJ H3 H3 H 0 1 N N N 28.288 7.185 28.717 8.446 -0.259 1.712 H3 4MJ 48 4MJ H4 H4 H 0 1 N N N 27.591 3.703 27.593 9.294 -2.778 0.008 H4 4MJ 49 4MJ H5 H5 H 0 1 N N N 25.588 7.843 25.639 5.960 1.046 0.245 H5 4MJ 50 4MJ H6 H6 H 0 1 N N N 25.263 6.976 27.178 5.718 0.459 -1.418 H6 4MJ 51 4MJ H7 H7 H 0 1 N N N 24.977 5.761 24.391 3.739 -0.864 -0.611 H7 4MJ 52 4MJ H8 H8 H 0 1 N N N 25.334 4.287 26.202 4.201 0.564 1.875 H8 4MJ 53 4MJ H9 H9 H 0 1 N N N 22.611 5.916 24.608 3.665 2.123 0.013 H9 4MJ 54 4MJ H10 H10 H 0 1 N N N 22.518 5.641 26.944 3.203 0.696 -2.473 H10 4MJ 55 4MJ H11 H11 H 0 1 N N N 23.640 8.588 25.595 1.466 0.159 -0.776 H11 4MJ 56 4MJ H12 H12 H 0 1 N N N 24.804 7.684 23.780 1.928 1.587 1.710 H12 4MJ 57 4MJ H13 H13 H 0 1 N N N 21.218 8.519 25.520 1.392 3.146 -0.152 H13 4MJ 58 4MJ H14 H14 H 0 1 N N N 21.265 7.877 23.843 1.180 2.417 -1.762 H14 4MJ 59 4MJ H15 H15 H 0 1 N N N 22.100 8.002 18.992 -0.796 -0.457 -5.156 H15 4MJ 60 4MJ H16 H16 H 0 1 N N N 20.943 7.134 20.057 -2.018 0.713 -5.709 H16 4MJ 61 4MJ H17 H17 H 0 1 N N N 20.333 8.148 18.705 -0.389 1.273 -5.258 H17 4MJ 62 4MJ H18 H18 H 0 1 N N N 19.261 10.415 18.343 -3.449 -1.332 -4.486 H18 4MJ 63 4MJ H19 H19 H 0 1 N N N 20.512 11.697 18.206 -4.782 -0.206 -4.137 H19 4MJ 64 4MJ H20 H20 H 0 1 N N N 20.958 9.977 17.948 -3.514 0.250 -5.299 H20 4MJ 65 4MJ H21 H21 H 0 1 N N N 21.838 13.693 21.697 -5.731 0.679 -3.392 H21 4MJ 66 4MJ H22 H22 H 0 1 N N N 21.965 13.576 19.909 -6.767 0.820 -1.951 H22 4MJ 67 4MJ H23 H23 H 0 1 N N N 21.074 14.945 20.659 -5.488 2.021 -2.249 H23 4MJ 68 4MJ H24 H24 H 0 1 N N N 18.418 12.736 19.382 -4.949 -1.552 -2.908 H24 4MJ 69 4MJ H25 H25 H 0 1 N N N 19.103 14.395 19.320 -4.372 -2.000 -1.285 H25 4MJ 70 4MJ H26 H26 H 0 1 N N N 19.994 13.027 18.571 -6.087 -1.597 -1.541 H26 4MJ 71 4MJ H27 H27 H 0 1 N N N 18.689 14.378 21.622 -5.501 1.368 0.034 H27 4MJ 72 4MJ H28 H28 H 0 1 N N N 18.305 12.629 21.766 -5.865 -0.349 0.247 H28 4MJ 73 4MJ H29 H29 H 0 1 N N N 20.240 14.321 23.300 -4.161 0.515 1.863 H29 4MJ 74 4MJ H30 H30 H 0 1 N N N 22.632 9.698 26.337 0.588 3.760 1.343 H30 4MJ 75 4MJ H33 H33 H 0 1 N N N 17.019 12.336 24.861 -4.185 -1.922 2.754 H33 4MJ 76 4MJ H34 H34 H 0 1 N N N 18.181 11.330 23.932 -5.146 -2.331 1.312 H34 4MJ 77 4MJ H35 H35 H 0 1 N N N 19.025 13.572 26.748 -4.503 -4.181 -0.126 H35 4MJ 78 4MJ H36 H36 H 0 1 N N N 19.980 12.808 28.882 -3.349 -6.351 -0.280 H36 4MJ 79 4MJ H37 H37 H 0 1 N N N 20.325 10.469 29.253 -1.628 -6.950 1.376 H37 4MJ 80 4MJ H38 H38 H 0 1 N N N 19.543 8.744 27.694 -1.061 -5.380 3.186 H38 4MJ 81 4MJ H39 H39 H 0 1 N N N 18.508 9.552 25.479 -2.208 -3.206 3.334 H39 4MJ 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 4MJ C14 C3 SING N N 1 4MJ C18 C16 SING N N 2 4MJ C13 C2 SING N N 3 4MJ C3 C2 DOUB Y N 4 4MJ C3 C5 SING Y N 5 4MJ C2 C1 SING Y N 6 4MJ C16 C17 SING N N 7 4MJ C16 C5 SING N N 8 4MJ C16 C19 SING N N 9 4MJ C5 C15 DOUB Y N 10 4MJ C1 C12 DOUB Y N 11 4MJ C19 C20 SING N N 12 4MJ C15 C12 SING Y N 13 4MJ C15 N3 SING N N 14 4MJ C12 N2 SING N N 15 4MJ C20 N3 SING N N 16 4MJ C20 C23 SING N N 17 4MJ N3 C21 SING N N 18 4MJ O7 C10 SING N N 19 4MJ N2 C11 SING N N 20 4MJ N2 C4 SING N N 21 4MJ C23 O10 DOUB N N 22 4MJ C23 C24 SING N N 23 4MJ C21 C4 DOUB N N 24 4MJ C21 C22 SING N N 25 4MJ C11 C10 SING N N 26 4MJ C24 C25 SING N N 27 4MJ C10 C9 SING N N 28 4MJ C4 N4 SING N N 29 4MJ O8 C22 DOUB N N 30 4MJ C22 N1 SING N N 31 4MJ C9 C8 SING N N 32 4MJ C9 O6 SING N N 33 4MJ C8 O5 SING N N 34 4MJ C8 C7 SING N N 35 4MJ C25 C30 DOUB Y N 36 4MJ C25 C26 SING Y N 37 4MJ N4 C6 SING N N 38 4MJ O4 C7 SING N N 39 4MJ O4 P1 SING N N 40 4MJ C30 C29 SING Y N 41 4MJ N1 C6 SING N N 42 4MJ C6 O9 DOUB N N 43 4MJ O2 P1 DOUB N N 44 4MJ C26 C27 DOUB Y N 45 4MJ P1 O3 SING N N 46 4MJ P1 O1 SING N N 47 4MJ C29 C28 DOUB Y N 48 4MJ C27 C28 SING Y N 49 4MJ C1 H1 SING N N 50 4MJ N1 H2 SING N N 51 4MJ O1 H3 SING N N 52 4MJ O3 H4 SING N N 53 4MJ C7 H5 SING N N 54 4MJ C7 H6 SING N N 55 4MJ C8 H7 SING N N 56 4MJ O5 H8 SING N N 57 4MJ C9 H9 SING N N 58 4MJ O6 H10 SING N N 59 4MJ C10 H11 SING N N 60 4MJ O7 H12 SING N N 61 4MJ C11 H13 SING N N 62 4MJ C11 H14 SING N N 63 4MJ C13 H15 SING N N 64 4MJ C13 H16 SING N N 65 4MJ C13 H17 SING N N 66 4MJ C14 H18 SING N N 67 4MJ C14 H19 SING N N 68 4MJ C14 H20 SING N N 69 4MJ C17 H21 SING N N 70 4MJ C17 H22 SING N N 71 4MJ C17 H23 SING N N 72 4MJ C18 H24 SING N N 73 4MJ C18 H25 SING N N 74 4MJ C18 H26 SING N N 75 4MJ C19 H27 SING N N 76 4MJ C19 H28 SING N N 77 4MJ C20 H29 SING N N 78 4MJ N4 H30 SING N N 79 4MJ C24 H33 SING N N 80 4MJ C24 H34 SING N N 81 4MJ C26 H35 SING N N 82 4MJ C27 H36 SING N N 83 4MJ C28 H37 SING N N 84 4MJ C29 H38 SING N N 85 4MJ 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 4MJ SMILES ACDLabs 12.01 "c2c5N(C=1NC(NC(C=1N3c5c(c(c2C)C)C(C)(CC3C(=O)Cc4ccccc4)C)=O)=O)CC(C(C(COP(O)(O)=O)O)O)O" 4MJ InChI InChI 1.03 "InChI=1S/C30H37N4O10P/c1-15-10-18-24-23(16(15)2)30(3,4)12-19(20(35)11-17-8-6-5-7-9-17)34(24)25-27(31-29(40)32-28(25)39)33(18)13-21(36)26(38)22(37)14-44-45(41,42)43/h5-10,19,21-22,26,36-38H,11-14H2,1-4H3,(H2,41,42,43)(H2,31,32,39,40)/t19-,21-,22+,26-/m0/s1" 4MJ InChIKey InChI 1.03 ONNNUKUOTDQQGL-YPAYRVMASA-N 4MJ SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3" 4MJ SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)C(=O)Cc5ccccc5)C(=O)NC(=O)N3" 4MJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C" 4MJ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)C(=O)Cc5ccccc5)(C)C" # _pdbx_chem_comp_identifier.comp_id 4MJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "1-deoxy-5-O-phosphono-1-[(1S)-3,3,4,5-tetramethyl-9,11-dioxo-1-(phenylacetyl)-2,3,8,9,10,11-hexahydro-1H,7H-quinolino[1,8-fg]pteridin-7-yl]-D-ribitol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4MJ "Create component" 2015-04-16 EBI 4MJ "Initial release" 2015-06-17 RCSB 4MJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4MJ _pdbx_chem_comp_synonyms.name "phenylpyruvate derived adduct to prenylated FMN cofactor" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##