data_91P # _chem_comp.id 91P _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H30 N8 O18 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "dinucleotide triphosphate cap analog m7GpppC" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-03-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 763.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91P _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 5V87 _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 91P C22 C1 C 0 1 N N N -3.442 12.915 -20.466 5.715 0.771 1.883 C22 91P 1 91P C26 C2 C 0 1 N N R -6.284 13.719 -22.005 8.225 -1.710 1.596 C26 91P 2 91P C28 C3 C 0 1 N N S -5.707 14.052 -20.560 7.401 -0.929 2.649 C28 91P 3 91P C01 C4 C 0 1 N N N -0.009 9.154 -26.978 -8.039 0.241 3.382 C01 91P 4 91P C03 C5 C 0 1 Y N N 0.764 10.617 -25.005 -6.874 0.043 1.164 C03 91P 5 91P C05 C6 C 0 1 N N R 1.633 12.494 -23.408 -5.993 -0.637 -1.030 C05 91P 6 91P C07 C7 C 0 1 N N R 2.343 11.487 -21.343 -4.544 0.782 -2.106 C07 91P 7 91P C08 C8 C 0 1 N N N 1.811 9.998 -21.079 -3.811 2.120 -1.996 C08 91P 8 91P C23 C9 C 0 1 N N R -4.130 14.266 -20.872 6.029 -0.724 1.979 C23 91P 9 91P C25 C10 C 0 1 N N R -5.367 14.728 -22.852 7.115 -2.325 0.707 C25 91P 10 91P C31 C11 C 0 1 N N N -5.085 13.094 -24.821 7.621 -3.885 -1.110 C31 91P 11 91P C32 C12 C 0 1 N N N -5.143 12.791 -26.194 8.093 -4.132 -2.355 C32 91P 12 91P C33 C13 C 0 1 N N N -5.560 13.861 -27.162 8.577 -3.056 -3.128 C33 91P 13 91P C35 C14 C 0 1 N N N -5.837 15.456 -25.236 8.100 -1.602 -1.397 C35 91P 14 91P C38 C15 C 0 1 N N S 1.124 12.523 -21.039 -5.878 0.961 -2.865 C38 91P 15 91P C40 C16 C 0 1 N N R 0.340 12.578 -22.434 -6.853 0.006 -2.140 C40 91P 16 91P C42 C17 C 0 1 Y N N 1.276 12.627 -26.060 -7.532 -1.902 0.468 C42 91P 17 91P C43 C18 C 0 1 Y N N 0.827 11.703 -27.024 -8.129 -1.673 1.713 C43 91P 18 91P C44 C19 C 0 1 N N N 0.750 12.095 -28.453 -8.977 -2.654 2.254 C44 91P 19 91P C47 C20 C 0 1 N N N 1.638 14.447 -27.722 -8.587 -3.958 0.332 C47 91P 20 91P N02 N1 N 0 1 Y N N 0.509 10.453 -26.351 -7.688 -0.432 2.129 N02 91P 21 91P N04 N2 N 1 1 Y N N 1.227 11.936 -24.795 -6.786 -0.820 0.188 N04 91P 22 91P N30 N3 N 0 1 N N N -5.425 14.374 -24.306 7.627 -2.607 -0.637 N30 91P 23 91P N34 N4 N 0 1 N N N -5.870 15.066 -26.647 8.563 -1.829 -2.625 N34 91P 24 91P N37 N5 N 0 1 N N N -5.622 13.541 -28.632 9.062 -3.279 -4.396 N37 91P 25 91P N46 N6 N 0 1 N N N 1.174 13.509 -28.767 -9.188 -3.785 1.543 N46 91P 26 91P N48 N7 N 0 1 N N N 1.667 13.972 -26.396 -7.786 -3.054 -0.182 N48 91P 27 91P N49 N8 N 0 1 N N N 2.042 15.821 -28.082 -8.817 -5.118 -0.366 N49 91P 28 91P O06 O1 O 0 1 N N N 2.629 11.777 -22.752 -4.925 0.308 -0.797 O06 91P 29 91P O09 O2 O 0 1 N N N 0.733 9.745 -21.878 -2.530 1.913 -1.396 O09 91P 30 91P O11 O3 O 0 1 N N N -1.692 8.828 -21.677 -1.002 3.727 -2.530 O11 91P 31 91P O12 O4 O 0 1 N N N 0.273 7.060 -21.801 -2.142 4.164 -0.321 O12 91P 32 91P O13 O5 O 0 1 N N N -0.384 8.304 -19.460 -0.212 2.536 -0.324 O13 91P 33 91P O15 O6 O 0 1 N N N -0.865 9.467 -17.248 0.363 3.490 2.058 O15 91P 34 91P O16 O7 O 0 1 N N N -3.008 8.859 -18.734 1.359 4.491 -0.035 O16 91P 35 91P O17 O8 O 0 1 N N N -1.450 10.970 -19.330 2.200 2.218 0.672 O17 91P 36 91P O19 O9 O 0 1 N N N -2.402 11.786 -17.122 4.549 3.184 -0.008 O19 91P 37 91P O20 O10 O 0 1 N N N -1.377 13.602 -18.699 3.779 3.170 2.396 O20 91P 38 91P O21 O11 O 0 1 N N N -3.853 12.537 -19.198 4.394 0.949 1.368 O21 91P 39 91P O24 O12 O 0 1 N N N -4.076 14.599 -22.283 6.108 -1.291 0.661 O24 91P 40 91P O27 O13 O 0 1 N N N -7.651 13.928 -22.130 9.008 -2.732 2.216 O27 91P 41 91P O29 O14 O 0 1 N N N -6.306 15.222 -20.061 7.263 -1.698 3.846 O29 91P 42 91P O36 O15 O 0 1 N N N -6.138 16.574 -24.901 8.097 -0.465 -0.957 O36 91P 43 91P O39 O16 O 0 1 N N N 1.584 13.784 -20.773 -5.730 0.580 -4.234 O39 91P 44 91P O41 O17 O 0 1 N N N -0.390 13.773 -22.529 -7.337 -0.993 -3.040 O41 91P 45 91P O45 O18 O 0 1 N N N 0.365 11.353 -29.371 -9.510 -2.490 3.339 O45 91P 46 91P P10 P1 P 0 1 N N N -0.297 8.380 -21.330 -1.486 3.108 -1.125 P10 91P 47 91P P14 P2 P 0 1 N N N -1.278 9.433 -18.657 0.937 3.212 0.579 P14 91P 48 91P P18 P3 P 0 1 N N N -2.229 12.363 -18.571 3.732 2.397 1.135 P18 91P 49 91P H221 H1 H 0 0 N N N -3.721 12.133 -21.188 5.782 1.220 2.874 H221 91P 50 91P H222 H2 H 0 0 N N N -2.350 13.046 -20.471 6.433 1.251 1.218 H222 91P 51 91P H261 H3 H 0 0 N N N -6.006 12.688 -22.268 8.857 -1.035 1.019 H261 91P 52 91P H281 H4 H 0 0 N N N -5.838 13.187 -19.893 7.870 0.030 2.866 H281 91P 53 91P H011 H5 H 0 0 N N N -0.148 8.397 -26.192 -7.321 -0.033 4.155 H011 91P 54 91P H013 H6 H 0 0 N N N -0.971 9.346 -27.477 -8.018 1.321 3.233 H013 91P 55 91P H012 H7 H 0 0 N N N 0.720 8.787 -27.716 -9.039 -0.064 3.691 H012 91P 56 91P H031 H8 H 0 0 N N N 0.632 9.865 -24.241 -6.372 0.999 1.193 H031 91P 57 91P H051 H9 H 0 0 N N N 1.974 13.529 -23.561 -5.588 -1.591 -1.367 H051 91P 58 91P H071 H10 H 0 0 N N N 3.198 11.709 -20.688 -3.917 0.047 -2.610 H071 91P 59 91P H082 H11 H 0 0 N N N 1.516 9.897 -20.024 -3.682 2.547 -2.991 H082 91P 60 91P H081 H12 H 0 0 N N N 2.611 9.278 -21.306 -4.394 2.804 -1.380 H081 91P 61 91P H231 H13 H 0 0 N N N -3.745 15.085 -20.247 5.255 -1.229 2.556 H231 91P 62 91P H251 H14 H 0 0 N N N -5.755 15.747 -22.707 6.715 -3.230 1.164 H251 91P 63 91P H311 H15 H 0 0 N N N -4.770 12.324 -24.132 7.241 -4.691 -0.501 H311 91P 64 91P H321 H16 H 0 0 N N N -4.891 11.802 -26.547 8.098 -5.137 -2.750 H321 91P 65 91P H381 H17 H 0 0 N N N 0.473 12.113 -20.253 -6.224 1.992 -2.791 H381 91P 66 91P H401 H18 H 0 0 N N N -0.282 11.679 -22.557 -7.682 0.564 -1.706 H401 91P 67 91P H371 H19 H 0 0 N N N -5.906 14.243 -29.285 9.396 -2.537 -4.925 H371 91P 68 91P H372 H20 H 0 0 N N N -5.379 12.626 -28.955 9.072 -4.178 -4.761 H372 91P 69 91P H461 H21 H 0 0 N N N 1.140 13.823 -29.716 -9.770 -4.476 1.897 H461 91P 70 91P H491 H22 H 0 0 N N N 2.351 16.454 -27.372 -8.390 -5.259 -1.226 H491 91P 71 91P H492 H23 H 0 0 N N N 2.007 16.119 -29.036 -9.406 -5.796 0.000 H492 91P 72 91P H1 H24 H 0 1 N N N -2.114 8.166 -22.212 -0.563 3.090 -3.110 H1 91P 73 91P H2 H25 H 0 1 N N N -1.587 9.184 -16.699 0.067 2.695 2.521 H2 91P 74 91P H3 H26 H 0 1 N N N -1.922 12.327 -16.506 4.560 2.734 -0.864 H3 91P 75 91P H271 H27 H 0 0 N N N -8.119 13.293 -21.600 9.657 -2.399 2.851 H271 91P 76 91P H291 H28 H 0 0 N N N -5.957 15.414 -19.199 8.102 -1.907 4.278 H291 91P 77 91P H391 H29 H 0 0 N N N 2.055 13.782 -19.948 -6.538 0.673 -4.758 H391 91P 78 91P H411 H30 H 0 0 N N N -1.127 13.743 -21.930 -7.884 -0.645 -3.757 H411 91P 79 # # 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 91P O45 C44 DOUB N N 1 91P N46 C44 SING N N 2 91P N46 C47 SING N N 3 91P N37 C33 SING N N 4 91P C44 C43 SING N N 5 91P N49 C47 SING N N 6 91P C47 N48 DOUB N N 7 91P C33 N34 DOUB N N 8 91P C33 C32 SING N N 9 91P C43 N02 SING Y N 10 91P C43 C42 DOUB Y N 11 91P C01 N02 SING N N 12 91P N34 C35 SING N N 13 91P N48 C42 SING N N 14 91P N02 C03 SING Y N 15 91P C32 C31 DOUB N N 16 91P C42 N04 SING Y N 17 91P C35 O36 DOUB N N 18 91P C35 N30 SING N N 19 91P C03 N04 DOUB Y N 20 91P C31 N30 SING N N 21 91P N04 C05 SING N N 22 91P N30 C25 SING N N 23 91P C05 O06 SING N N 24 91P C05 C40 SING N N 25 91P C25 O24 SING N N 26 91P C25 C26 SING N N 27 91P O06 C07 SING N N 28 91P O41 C40 SING N N 29 91P C40 C38 SING N N 30 91P O24 C23 SING N N 31 91P O27 C26 SING N N 32 91P C26 C28 SING N N 33 91P O09 P10 SING N N 34 91P O09 C08 SING N N 35 91P O12 P10 DOUB N N 36 91P O11 P10 SING N N 37 91P C07 C08 SING N N 38 91P C07 C38 SING N N 39 91P P10 O13 SING N N 40 91P C38 O39 SING N N 41 91P C23 C28 SING N N 42 91P C23 C22 SING N N 43 91P C28 O29 SING N N 44 91P C22 O21 SING N N 45 91P O13 P14 SING N N 46 91P O17 P14 SING N N 47 91P O17 P18 SING N N 48 91P O21 P18 SING N N 49 91P O16 P14 DOUB N N 50 91P O20 P18 DOUB N N 51 91P P14 O15 SING N N 52 91P P18 O19 SING N N 53 91P C22 H221 SING N N 54 91P C22 H222 SING N N 55 91P C26 H261 SING N N 56 91P C28 H281 SING N N 57 91P C01 H011 SING N N 58 91P C01 H013 SING N N 59 91P C01 H012 SING N N 60 91P C03 H031 SING N N 61 91P C05 H051 SING N N 62 91P C07 H071 SING N N 63 91P C08 H082 SING N N 64 91P C08 H081 SING N N 65 91P C23 H231 SING N N 66 91P C25 H251 SING N N 67 91P C31 H311 SING N N 68 91P C32 H321 SING N N 69 91P C38 H381 SING N N 70 91P C40 H401 SING N N 71 91P N37 H371 SING N N 72 91P N37 H372 SING N N 73 91P N46 H461 SING N N 74 91P N49 H491 SING N N 75 91P N49 H492 SING N N 76 91P O11 H1 SING N N 77 91P O15 H2 SING N N 78 91P O19 H3 SING N N 79 91P O27 H271 SING N N 80 91P O29 H291 SING N N 81 91P O39 H391 SING N N 82 91P O41 H411 SING N N 83 # # 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 91P SMILES ACDLabs 12.01 "C(OP(OP(OP(OCC1C(O)C(C(O1)[n+]2cn(C)c3c2N=C(NC3=O)N)O)(O)=O)(O)=O)(O)=O)C4C(C(C(O4)N5C=CC(=NC5=O)N)O)O" 91P InChI InChI 1.03 "InChI=1S/C20H29N8O18P3/c1-26-6-28(15-10(26)16(33)25-19(22)24-15)18-14(32)12(30)8(44-18)5-42-48(37,38)46-49(39,40)45-47(35,36)41-4-7-11(29)13(31)17(43-7)27-3-2-9(21)23-20(27)34/h2-3,6-8,11-14,17-18,29-32H,4-5H2,1H3,(H7-,21,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1" 91P InChIKey InChI 1.03 MKNQXCMUSBQGFH-KPKSGTNCSA-O 91P SMILES_CANONICAL CACTVS 3.385 "Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15" 91P SMILES CACTVS 3.385 "Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O)c5N=C(N)NC(=O)c15" 91P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)O)O)O" 91P SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=NC5=O)N)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 91P "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)" 91P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen 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 91P "Create component" 2017-03-27 RCSB 91P "Modify synonyms" 2017-04-04 RCSB 91P "Initial release" 2017-04-19 RCSB 91P "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 91P _pdbx_chem_comp_synonyms.name "dinucleotide triphosphate cap analog m7GpppC" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##