data_7O6 # _chem_comp.id 7O6 _chem_comp.name "[(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N4 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-12-01 _chem_comp.pdbx_modified_date 2016-12-22 _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 471.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7O6 _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 5MJI _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 7O6 C6 C1 C 0 1 Y N N 97.949 102.984 166.461 -2.781 -0.821 -0.277 C6 7O6 1 7O6 C5 C2 C 0 1 N N N 99.197 102.430 164.374 -0.763 0.160 -1.213 C5 7O6 2 7O6 C4 C3 C 0 1 N N R 100.082 101.152 164.362 0.318 0.079 -0.133 C4 7O6 3 7O6 C3 C4 C 0 1 N N R 99.314 99.853 164.171 1.699 0.082 -0.792 C3 7O6 4 7O6 C2 C5 C 0 1 N N S 100.142 98.895 163.327 2.780 0.001 0.287 C2 7O6 5 7O6 C1 C6 C 0 1 N N N 99.468 97.553 163.533 4.160 0.004 -0.372 C1 7O6 6 7O6 O1 O1 O 0 1 N N N 99.023 94.678 162.316 7.044 1.185 -0.613 O1 7O6 7 7O6 P1 P1 P 0 1 N N N 99.666 95.027 163.579 6.745 0.061 0.303 P1 7O6 8 7O6 O2 O2 O 0 1 N N N 100.664 93.988 163.828 7.157 -1.328 -0.400 O2 7O6 9 7O6 O3 O3 O 0 1 N N N 98.654 94.955 164.625 7.582 0.242 1.666 O3 7O6 10 7O6 O4 O4 O 0 1 N N N 100.382 96.510 163.490 5.170 0.046 0.638 O4 7O6 11 7O6 O5 O5 O 0 1 N N N 101.473 98.822 163.751 2.613 -1.203 1.038 O5 7O6 12 7O6 O6 O6 O 0 1 N N N 98.029 99.959 163.600 1.865 1.286 -1.544 O6 7O6 13 7O6 O7 O7 O 0 1 N N N 100.875 100.897 165.502 0.152 -1.125 0.618 O7 7O6 14 7O6 N1 N1 N 1 1 Y N N 99.105 103.122 165.657 -2.079 0.277 -0.579 N1 7O6 15 7O6 C7 C7 C 0 1 Y N N 96.895 102.168 166.070 -2.286 -2.106 -0.547 C7 7O6 16 7O6 C8 C8 C 0 1 Y N N 95.791 102.056 166.903 -3.051 -3.213 -0.209 C8 7O6 17 7O6 C9 C9 C 0 1 N N N 94.629 101.157 166.467 -2.534 -4.563 -0.491 C9 7O6 18 7O6 C10 C10 C 0 1 Y N N 95.691 102.715 168.118 -4.311 -3.068 0.398 C10 7O6 19 7O6 C11 C11 C 0 1 N N N 94.445 102.538 169.006 -5.106 -4.299 0.748 C11 7O6 20 7O6 C12 C12 C 0 1 Y N N 96.744 103.525 168.511 -4.826 -1.844 0.677 C12 7O6 21 7O6 C13 C13 C 0 1 Y N N 97.875 103.661 167.690 -4.095 -0.685 0.356 C13 7O6 22 7O6 N2 N2 N 0 1 Y N N 98.872 104.470 168.135 -4.570 0.533 0.622 N2 7O6 23 7O6 C14 C14 C 0 1 Y N N 100.122 103.972 166.103 -2.579 1.464 -0.303 C14 7O6 24 7O6 N3 N3 N 0 1 N N N 101.196 104.105 165.306 -1.871 2.616 -0.605 N3 7O6 25 7O6 C15 C15 C 0 1 Y N N 99.966 104.607 167.345 -3.850 1.592 0.311 C15 7O6 26 7O6 C16 C16 C 0 1 N N N 101.085 105.487 167.818 -4.350 2.960 0.593 C16 7O6 27 7O6 O8 O8 O 0 1 N N N 101.017 106.143 169.037 -5.433 3.131 1.118 O8 7O6 28 7O6 N4 N4 N 0 1 N N N 102.221 105.636 167.011 -3.572 4.008 0.252 N4 7O6 29 7O6 C17 C17 C 0 1 N N N 102.297 104.968 165.751 -2.375 3.829 -0.327 C17 7O6 30 7O6 O9 O9 O 0 1 N N N 103.403 105.127 164.935 -1.716 4.810 -0.612 O9 7O6 31 7O6 O10 O10 O 0 1 N N N 94.878 100.232 165.772 -1.495 -4.699 -1.101 O10 7O6 32 7O6 H1 H1 H 0 1 N N N 99.611 103.135 163.638 -0.584 1.032 -1.842 H1 7O6 33 7O6 H2 H2 H 0 1 N N N 98.180 102.140 164.072 -0.734 -0.742 -1.825 H2 7O6 34 7O6 H3 H3 H 0 1 N N N 100.754 101.251 163.497 0.231 0.937 0.533 H3 7O6 35 7O6 H4 H4 H 0 1 N N N 99.211 99.394 165.165 1.785 -0.777 -1.458 H4 7O6 36 7O6 H5 H5 H 0 1 N N N 100.074 99.184 162.268 2.693 0.860 0.953 H5 7O6 37 7O6 H6 H6 H 0 1 N N N 98.970 97.551 164.514 4.280 -0.900 -0.969 H6 7O6 38 7O6 H7 H7 H 0 1 N N N 98.719 97.404 162.741 4.253 0.879 -1.016 H7 7O6 39 7O6 H8 H8 H 0 1 N N N 100.647 93.355 163.119 6.989 -2.109 0.145 H8 7O6 40 7O6 H9 H9 H 0 1 N N N 97.822 94.701 164.244 8.541 0.260 1.540 H9 7O6 41 7O6 H10 H10 H 0 1 N N N 101.894 99.664 163.621 2.678 -2.010 0.509 H10 7O6 42 7O6 H11 H11 H 0 1 N N N 97.500 100.555 164.117 1.800 2.092 -1.014 H11 7O6 43 7O6 H12 H12 H 0 1 N N N 101.399 101.664 165.702 0.217 -1.932 0.088 H12 7O6 44 7O6 H13 H13 H 0 1 N N N 96.934 101.630 165.134 -1.320 -2.232 -1.014 H13 7O6 45 7O6 H14 H14 H 0 1 N N N 93.617 101.361 166.783 -3.081 -5.431 -0.155 H14 7O6 46 7O6 H15 H15 H 0 1 N N N 94.598 101.689 169.688 -4.784 -4.676 1.719 H15 7O6 47 7O6 H16 H16 H 0 1 N N N 94.280 103.454 169.592 -6.166 -4.048 0.789 H16 7O6 48 7O6 H17 H17 H 0 1 N N N 93.567 102.345 168.372 -4.943 -5.065 -0.010 H17 7O6 49 7O6 H18 H18 H 0 1 N N N 96.695 104.053 169.452 -5.797 -1.760 1.144 H18 7O6 50 7O6 H19 H19 H 0 1 N N N 101.244 103.627 164.429 -0.999 2.545 -1.025 H19 7O6 51 7O6 H20 H20 H 0 1 N N N 102.980 106.211 167.318 -3.884 4.910 0.429 H20 7O6 52 # 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 7O6 O1 P1 DOUB N N 1 7O6 C2 C1 SING N N 2 7O6 C2 O5 SING N N 3 7O6 C2 C3 SING N N 4 7O6 O4 C1 SING N N 5 7O6 O4 P1 SING N N 6 7O6 P1 O2 SING N N 7 7O6 P1 O3 SING N N 8 7O6 O6 C3 SING N N 9 7O6 C3 C4 SING N N 10 7O6 C4 C5 SING N N 11 7O6 C4 O7 SING N N 12 7O6 C5 N1 SING N N 13 7O6 O9 C17 DOUB N N 14 7O6 N3 C17 SING N N 15 7O6 N3 C14 SING N N 16 7O6 N1 C14 DOUB Y N 17 7O6 N1 C6 SING Y N 18 7O6 C17 N4 SING N N 19 7O6 O10 C9 DOUB N N 20 7O6 C7 C6 DOUB Y N 21 7O6 C7 C8 SING Y N 22 7O6 C14 C15 SING Y N 23 7O6 C6 C13 SING Y N 24 7O6 C9 C8 SING N N 25 7O6 C8 C10 DOUB Y N 26 7O6 N4 C16 SING N N 27 7O6 C15 C16 SING N N 28 7O6 C15 N2 DOUB Y N 29 7O6 C13 N2 SING Y N 30 7O6 C13 C12 DOUB Y N 31 7O6 C16 O8 DOUB N N 32 7O6 C10 C12 SING Y N 33 7O6 C10 C11 SING N N 34 7O6 C5 H1 SING N N 35 7O6 C5 H2 SING N N 36 7O6 C4 H3 SING N N 37 7O6 C3 H4 SING N N 38 7O6 C2 H5 SING N N 39 7O6 C1 H6 SING N N 40 7O6 C1 H7 SING N N 41 7O6 O2 H8 SING N N 42 7O6 O3 H9 SING N N 43 7O6 O5 H10 SING N N 44 7O6 O6 H11 SING N N 45 7O6 O7 H12 SING N N 46 7O6 C7 H13 SING N N 47 7O6 C9 H14 SING N N 48 7O6 C11 H15 SING N N 49 7O6 C11 H16 SING N N 50 7O6 C11 H17 SING N N 51 7O6 C12 H18 SING N N 52 7O6 N3 H19 SING N N 53 7O6 N4 H20 SING N N 54 # 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 7O6 InChI InChI 1.03 "InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H3,20,26,27,28,29,30)/p+1/t11-,12+,14-/m1/s1" 7O6 InChIKey InChI 1.03 TZAPMZFMEMVUSE-MBNYWOFBSA-O 7O6 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[C@@H](O)[C@@H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C=O" 7O6 SMILES CACTVS 3.385 "Cc1cc2nc3C(=O)NC(=O)Nc3[n+](C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C=O" 7O6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O" 7O6 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7O6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-ium-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 7O6 "Create component" 2016-12-01 RCSB 7O6 "Initial release" 2016-12-28 RCSB #