data_HJN # _chem_comp.id HJN _chem_comp.name "[(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 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 2019-02-01 _chem_comp.pdbx_modified_date 2019-05-30 _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 594.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HJN _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 6QLV _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 HJN N1 N1 N 0 1 N N N -57.110 47.038 -5.664 -0.119 -1.038 -1.265 N1 HJN 1 HJN C2 C1 C 0 1 N N R -58.577 48.930 -10.117 -4.545 0.351 0.446 C2 HJN 2 HJN N2 N2 N 0 1 N N N -56.314 46.566 -3.076 2.439 -0.855 -0.219 N2 HJN 3 HJN N3 N3 N 0 1 N N N -53.087 47.103 -4.776 1.477 -4.282 0.692 N3 HJN 4 HJN C4 C2 C 0 1 N N S -57.601 48.061 -7.906 -2.300 -0.344 -0.403 C4 HJN 5 HJN C5 C3 C 0 1 N N N -57.597 46.809 -7.049 -1.553 -1.001 -1.565 C5 HJN 6 HJN C6 C4 C 0 1 N N N -55.742 47.053 -5.379 0.423 -2.120 -0.608 C6 HJN 7 HJN O6 O1 O 0 1 N N N -58.449 49.041 -7.323 -2.082 -1.099 0.791 O6 HJN 8 HJN C8 C5 C 0 1 N N N -55.328 46.809 -4.040 1.684 -2.047 -0.084 C8 HJN 9 HJN C1 C6 C 0 1 N N N -57.542 50.029 -10.167 -6.042 0.389 0.133 C1 HJN 10 HJN C10 C7 C 0 1 Y N N -59.327 47.740 -4.863 0.261 0.981 -2.548 C10 HJN 11 HJN C11 C8 C 0 1 Y N N -60.199 47.970 -3.831 1.093 2.025 -2.917 C11 HJN 12 HJN C12 C9 C 0 1 Y N N -59.775 47.728 -2.480 2.368 2.118 -2.395 C12 HJN 13 HJN C13 C10 C 0 1 Y N N -58.504 47.276 -2.246 2.824 1.167 -1.497 C13 HJN 14 HJN C14 C11 C 0 1 N N N -60.712 47.972 -1.329 3.266 3.258 -2.802 C14 HJN 15 HJN C15 C12 C 0 1 N N N -61.587 48.475 -4.115 0.605 3.064 -3.894 C15 HJN 16 HJN C16 C13 C 0 1 N N N -53.954 46.842 -3.729 2.218 -3.160 0.582 C16 HJN 17 HJN C17 C14 C 0 1 N N N -53.463 47.338 -6.076 0.238 -4.339 0.171 C17 HJN 18 HJN C18 C15 C 0 1 N N N -56.173 45.398 -2.194 3.655 -0.648 0.571 C18 HJN 19 HJN C19 C16 C 0 1 N N N -56.894 44.227 -2.777 4.848 -1.147 -0.203 C19 HJN 20 HJN C20 C17 C 0 1 N N N -58.127 43.819 -2.508 5.876 -0.359 -0.401 C20 HJN 21 HJN C21 C18 C 0 1 N N N -58.785 44.112 -1.188 5.931 0.990 0.267 C21 HJN 22 HJN C22 C19 C 0 1 N N N -58.977 43.091 -3.506 7.003 -0.803 -1.298 C22 HJN 23 HJN C23 C20 C 0 1 N N N -60.272 43.811 -1.146 6.666 0.868 1.603 C23 HJN 24 HJN C24 C21 C 0 1 N N N -60.944 44.444 0.034 6.721 2.218 2.271 C24 HJN 25 HJN C25 C22 C 0 1 N N N -61.698 43.874 0.961 7.872 2.710 2.660 C25 HJN 26 HJN C26 C23 C 0 1 N N N -62.056 42.419 0.936 7.946 4.113 3.203 C26 HJN 27 HJN C27 C24 C 0 1 N N N -62.264 44.636 2.121 9.120 1.871 2.565 C27 HJN 28 HJN C3 C25 C 0 1 N N S -58.119 47.717 -9.305 -3.798 -0.306 -0.716 C3 HJN 29 HJN C7 C26 C 0 1 Y N N -58.037 47.275 -4.619 0.709 0.028 -1.652 C7 HJN 30 HJN C9 C27 C 0 1 Y N N -57.624 47.044 -3.300 1.999 0.122 -1.125 C9 HJN 31 HJN N4 N4 N 0 1 N N N -54.805 47.310 -6.353 -0.296 -3.284 -0.472 N4 HJN 32 HJN O1 O2 O 0 1 N N N -58.045 53.426 -11.924 -9.010 0.037 1.047 O1 HJN 33 HJN O2 O3 O 0 1 N N N -58.085 51.133 -10.941 -6.726 1.105 1.163 O2 HJN 34 HJN O3 O4 O 0 1 N N N -55.883 52.226 -11.387 -8.720 2.270 -0.095 O3 HJN 35 HJN O4 O5 O 0 1 N N N -57.371 53.054 -9.518 -8.758 2.067 2.526 O4 HJN 36 HJN O5 O6 O 0 1 N N N -58.895 48.519 -11.448 -4.327 -0.403 1.640 O5 HJN 37 HJN O7 O7 O 0 1 N N N -57.109 47.021 -10.027 -4.016 0.448 -1.910 O7 HJN 38 HJN O8 O8 O 0 1 N N N -53.493 46.648 -2.602 3.340 -3.114 1.058 O8 HJN 39 HJN O9 O9 O 0 1 N N N -52.648 47.565 -6.955 -0.410 -5.362 0.283 O9 HJN 40 HJN P1 P1 P 0 1 N N N -57.299 52.541 -10.943 -8.319 1.341 1.157 P1 HJN 41 HJN H1 H1 H 0 1 N N N -59.481 49.334 -9.638 -4.177 1.367 0.586 H1 HJN 42 HJN H2 H2 H 0 1 N N N -52.109 47.122 -4.569 1.841 -5.055 1.152 H2 HJN 43 HJN H3 H3 H 0 1 N N N -56.573 48.443 -7.990 -1.933 0.672 -0.263 H3 HJN 44 HJN H4 H4 H 0 1 N N N -58.625 46.420 -6.996 -1.719 -0.426 -2.476 H4 HJN 45 HJN H5 H5 H 0 1 N N N -56.946 46.062 -7.527 -1.921 -2.018 -1.705 H5 HJN 46 HJN H6 H6 H 0 1 N N N -58.132 49.258 -6.454 -2.386 -2.015 0.738 H6 HJN 47 HJN H7 H7 H 0 1 N N N -56.625 49.655 -10.646 -6.201 0.887 -0.824 H7 HJN 48 HJN H8 H8 H 0 1 N N N -57.311 50.369 -9.147 -6.428 -0.629 0.080 H8 HJN 49 HJN H9 H9 H 0 1 N N N -59.644 47.922 -5.879 -0.736 0.912 -2.958 H9 HJN 50 HJN H10 H10 H 0 1 N N N -58.180 47.097 -1.231 3.822 1.241 -1.089 H10 HJN 51 HJN H11 H11 H 0 1 N N N -61.278 47.053 -1.115 3.122 4.096 -2.120 H11 HJN 52 HJN H12 H12 H 0 1 N N N -60.133 48.261 -0.440 4.306 2.933 -2.764 H12 HJN 53 HJN H13 H13 H 0 1 N N N -61.410 48.781 -1.590 3.020 3.569 -3.818 H13 HJN 54 HJN H14 H14 H 0 1 N N N -62.267 47.622 -4.253 0.126 3.878 -3.350 H14 HJN 55 HJN H15 H15 H 0 1 N N N -61.934 49.087 -3.270 1.450 3.454 -4.462 H15 HJN 56 HJN H16 H16 H 0 1 N N N -61.575 49.086 -5.030 -0.114 2.611 -4.577 H16 HJN 57 HJN H17 H17 H 0 1 N N N -55.107 45.151 -2.084 3.776 0.415 0.780 H17 HJN 58 HJN H18 H18 H 0 1 N N N -56.599 45.633 -1.207 3.576 -1.196 1.510 H18 HJN 59 HJN H19 H19 H 0 1 N N N -56.347 43.644 -3.503 4.856 -2.154 -0.594 H19 HJN 60 HJN H22 H22 H 0 1 N N N -58.290 43.506 -0.415 6.462 1.693 -0.377 H22 HJN 61 HJN H23 H23 H 0 1 N N N -58.644 45.179 -0.963 4.918 1.351 0.441 H23 HJN 62 HJN H24 H24 H 0 1 N N N -59.953 42.857 -3.056 6.798 -0.491 -2.322 H24 HJN 63 HJN H25 H25 H 0 1 N N N -59.125 43.724 -4.393 7.936 -0.351 -0.960 H25 HJN 64 HJN H26 H26 H 0 1 N N N -58.477 42.157 -3.801 7.092 -1.889 -1.260 H26 HJN 65 HJN H27 H27 H 0 1 N N N -60.737 44.194 -2.066 6.136 0.166 2.246 H27 HJN 66 HJN H28 H28 H 0 1 N N N -60.412 42.721 -1.091 7.680 0.507 1.429 H28 HJN 67 HJN H29 H29 H 0 1 N N N -60.793 45.508 0.143 5.813 2.780 2.429 H29 HJN 68 HJN H30 H30 H 0 1 N N N -62.687 42.181 1.805 7.313 4.195 4.087 H30 HJN 69 HJN H31 H31 H 0 1 N N N -62.606 42.193 0.011 8.977 4.344 3.473 H31 HJN 70 HJN H32 H32 H 0 1 N N N -61.138 41.815 0.973 7.603 4.815 2.444 H32 HJN 71 HJN H33 H33 H 0 1 N N N -62.853 43.957 2.754 9.540 1.957 1.562 H33 HJN 72 HJN H34 H34 H 0 1 N N N -61.443 45.068 2.712 9.850 2.222 3.295 H34 HJN 73 HJN H35 H35 H 0 1 N N N -62.911 45.443 1.748 8.875 0.829 2.768 H35 HJN 74 HJN H36 H36 H 0 1 N N N -58.988 47.054 -9.182 -4.165 -1.323 -0.857 H36 HJN 75 HJN H37 H37 H 0 1 N N N -55.112 47.481 -7.289 -1.191 -3.345 -0.840 H37 HJN 76 HJN H38 H38 H 0 1 N N N -55.710 52.649 -12.220 -8.302 3.142 -0.089 H38 HJN 77 HJN H39 H39 H 0 1 N N N -57.881 53.855 -9.495 -9.707 2.241 2.591 H39 HJN 78 HJN H40 H40 H 0 1 N N N -59.546 47.828 -11.419 -4.631 -1.320 1.587 H40 HJN 79 HJN H41 H41 H 0 1 N N N -56.823 46.267 -9.525 -3.712 1.365 -1.857 H41 HJN 80 # # 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 HJN O1 P1 DOUB N N 1 HJN O5 C2 SING N N 2 HJN O3 P1 SING N N 3 HJN P1 O2 SING N N 4 HJN P1 O4 SING N N 5 HJN O2 C1 SING N N 6 HJN C1 C2 SING N N 7 HJN C2 C3 SING N N 8 HJN O7 C3 SING N N 9 HJN C3 C4 SING N N 10 HJN C4 O6 SING N N 11 HJN C4 C5 SING N N 12 HJN C5 N1 SING N N 13 HJN O9 C17 DOUB N N 14 HJN N4 C17 SING N N 15 HJN N4 C6 SING N N 16 HJN C17 N3 SING N N 17 HJN N1 C6 SING N N 18 HJN N1 C7 SING N N 19 HJN C6 C8 DOUB N N 20 HJN C10 C7 DOUB Y N 21 HJN C10 C11 SING Y N 22 HJN N3 C16 SING N N 23 HJN C7 C9 SING Y N 24 HJN C15 C11 SING N N 25 HJN C8 C16 SING N N 26 HJN C8 N2 SING N N 27 HJN C11 C12 DOUB Y N 28 HJN C16 O8 DOUB N N 29 HJN C22 C20 SING N N 30 HJN C9 N2 SING N N 31 HJN C9 C13 DOUB Y N 32 HJN N2 C18 SING N N 33 HJN C19 C20 DOUB N Z 34 HJN C19 C18 SING N N 35 HJN C20 C21 SING N N 36 HJN C12 C13 SING Y N 37 HJN C12 C14 SING N N 38 HJN C21 C23 SING N N 39 HJN C23 C24 SING N N 40 HJN C24 C25 DOUB N N 41 HJN C26 C25 SING N N 42 HJN C25 C27 SING N N 43 HJN C2 H1 SING N N 44 HJN N3 H2 SING N N 45 HJN C4 H3 SING N N 46 HJN C5 H4 SING N N 47 HJN C5 H5 SING N N 48 HJN O6 H6 SING N N 49 HJN C1 H7 SING N N 50 HJN C1 H8 SING N N 51 HJN C10 H9 SING N N 52 HJN C13 H10 SING N N 53 HJN C14 H11 SING N N 54 HJN C14 H12 SING N N 55 HJN C14 H13 SING N N 56 HJN C15 H14 SING N N 57 HJN C15 H15 SING N N 58 HJN C15 H16 SING N N 59 HJN C18 H17 SING N N 60 HJN C18 H18 SING N N 61 HJN C19 H19 SING N N 62 HJN C21 H22 SING N N 63 HJN C21 H23 SING N N 64 HJN C22 H24 SING N N 65 HJN C22 H25 SING N N 66 HJN C22 H26 SING N N 67 HJN C23 H27 SING N N 68 HJN C23 H28 SING N N 69 HJN C24 H29 SING N N 70 HJN C26 H30 SING N N 71 HJN C26 H31 SING N N 72 HJN C26 H32 SING N N 73 HJN C27 H33 SING N N 74 HJN C27 H34 SING N N 75 HJN C27 H35 SING N N 76 HJN C3 H36 SING N N 77 HJN N4 H37 SING N N 78 HJN O3 H38 SING N N 79 HJN O4 H39 SING N N 80 HJN O5 H40 SING N N 81 HJN O7 H41 SING N N 82 # # 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 HJN InChI InChI 1.03 "InChI=1S/C27H39N4O9P/c1-15(2)7-6-8-16(3)9-10-30-19-11-17(4)18(5)12-20(19)31(25-23(30)26(35)29-27(36)28-25)13-21(32)24(34)22(33)14-40-41(37,38)39/h7,9,11-12,21-22,24,32-34H,6,8,10,13-14H2,1-5H3,(H2,37,38,39)(H2,28,29,35,36)/b16-9-/t21-,22+,24-/m0/s1" HJN InChIKey InChI 1.03 NUMSCVAFXSDOGX-QKMBGELKSA-N HJN SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC\C(C)=C/CN1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3" HJN SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3" HJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N(C3=C(N2C/C=C(/C)\CCC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O" HJN SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N(C3=C(N2CC=C(C)CCC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id HJN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HJN "Create component" 2019-02-01 RCSB HJN "Other modification" 2019-02-13 RCSB HJN "Initial release" 2019-06-05 RCSB ##