data_0RQ # _chem_comp.id 0RQ _chem_comp.name "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H40 N7 O17 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "dethiaacetyl-coenzyme A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-06 _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 791.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0RQ _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 4EUC _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 0RQ O3B O3B O 0 1 N N N 7.416 18.737 26.106 7.130 1.391 0.263 O3B 0RQ 1 0RQ O7A O7A O 0 1 N N N 5.945 20.167 24.563 7.159 3.559 -1.030 O7A 0RQ 2 0RQ O8A O8A O 0 1 N N N 5.408 19.904 26.966 8.675 3.394 0.980 O8A 0RQ 3 0RQ O9A O9A O 0 1 N N N 7.391 21.314 26.193 9.185 2.067 -1.232 O9A 0RQ 4 0RQ O4B O4B O 0 1 N N N 8.819 16.283 25.466 4.509 -0.791 0.151 O4B 0RQ 5 0RQ O5B O5B O 0 1 N N N 10.880 17.495 24.012 2.622 1.213 -0.765 O5B 0RQ 6 0RQ O1A O1A O 0 1 N N N 13.308 18.252 24.085 1.164 0.748 -2.903 O1A 0RQ 7 0RQ O2A O2A O 0 1 N N N 11.656 19.386 22.557 1.736 3.100 -2.188 O2A 0RQ 8 0RQ O3A O3A O 0 1 N N N 12.692 17.084 22.095 0.068 1.837 -0.776 O3A 0RQ 9 0RQ O4A O4A O 0 1 N N N 11.222 17.278 19.982 -1.164 3.895 -1.564 O4A 0RQ 10 0RQ O5A O5A O 0 1 N N N 13.198 15.787 20.152 -2.285 1.664 -1.935 O5A 0RQ 11 0RQ O6A O6A O 0 1 N N N 11.009 15.219 21.351 -2.078 2.709 0.468 O6A 0RQ 12 0RQ CDP CDP C 0 1 N N N 9.046 13.384 22.404 -3.872 1.902 2.569 CDP 0RQ 13 0RQ CEP CEP C 0 1 N N N 10.839 11.682 22.652 -2.624 4.030 2.967 CEP 0RQ 14 0RQ CCP CCP C 0 1 N N N 11.428 14.075 22.001 -3.315 3.401 0.650 CCP 0RQ 15 0RQ CAP CAP C 0 1 N N R 10.256 12.627 20.371 -5.036 4.099 2.320 CAP 0RQ 16 0RQ CBP CBP C 0 1 N N N 10.385 12.927 21.871 -3.712 3.358 2.126 CBP 0RQ 17 0RQ C1B C1B C 0 1 N N R 9.181 16.763 26.732 5.728 -1.480 0.502 C1B 0RQ 18 0RQ C2B C2B C 0 1 N N R 9.568 18.191 26.513 6.767 -0.907 -0.494 C2B 0RQ 19 0RQ C3B C3B C 0 1 N N S 8.674 18.574 25.483 6.334 0.575 -0.599 C3B 0RQ 20 0RQ C5B C5B C 0 1 N N N 9.533 17.494 23.552 3.966 1.125 -1.241 C5B 0RQ 21 0RQ P3B P3B P 0 1 N N N 6.529 20.074 25.953 8.019 2.623 -0.271 P3B 0RQ 22 0RQ P1A P1A P 0 1 N N N 12.096 18.083 23.188 1.405 1.754 -1.669 P1A 0RQ 23 0RQ P2A P2A P 0 1 N N N 12.017 16.338 20.867 -1.360 2.556 -0.965 P2A 0RQ 24 0RQ C2P C2P C 0 1 N N N 11.428 7.486 13.660 -10.546 -3.605 -0.249 C2P 0RQ 25 0RQ C3P C3P C 0 1 N N N 11.614 8.089 15.051 -10.184 -2.187 -0.695 C3P 0RQ 26 0RQ C7P C7P C 0 1 N N N 9.210 9.033 19.418 -7.467 1.683 0.617 C7P 0RQ 27 0RQ C6P C6P C 0 1 N N N 9.049 8.734 17.944 -7.829 0.265 1.064 C6P 0RQ 28 0RQ C5P C5P C 0 1 N N N 10.402 8.592 17.268 -8.790 -0.343 0.075 C5P 0RQ 29 0RQ C9P C9P C 0 1 N N N 9.364 11.436 20.091 -6.073 3.527 1.388 C9P 0RQ 30 0RQ C4B C4B C 0 1 N N R 8.539 17.391 24.626 4.865 0.573 -0.132 C4B 0RQ 31 0RQ OAP OAP O 0 1 N N N 11.521 12.318 19.834 -4.852 5.487 2.034 OAP 0RQ 32 0RQ O9P O9P O 0 1 N N N 8.134 11.506 20.234 -6.494 4.194 0.467 O9P 0RQ 33 0RQ O5P O5P O 0 1 N N N 11.438 8.740 17.906 -9.151 0.295 -0.891 O5P 0RQ 34 0RQ N8P N8P N 0 1 N N N 10.012 10.207 19.688 -6.533 2.274 1.578 N8P 0RQ 35 0RQ N4P N4P N 0 1 N N N 10.390 8.276 15.860 -9.250 -1.596 0.266 N4P 0RQ 36 0RQ O2B O2B O 0 1 N N N 9.327 18.927 27.667 8.092 -1.015 0.032 O2B 0RQ 37 0RQ C2A C2A C 0 1 Y N N 9.608 15.006 30.746 7.811 -5.058 2.236 C2A 0RQ 38 0RQ C6A C6A C 0 1 Y N N 11.724 14.359 30.040 6.383 -6.316 0.930 C6A 0RQ 39 0RQ C5M C5M C 0 1 Y N N 11.477 14.941 28.798 5.808 -5.127 0.450 C5M 0RQ 40 0RQ C4A C4A C 0 1 Y N N 10.253 15.566 28.577 6.303 -3.906 0.939 C4A 0RQ 41 0RQ C8A C8A C 0 1 Y N N 11.447 15.763 26.775 4.684 -3.542 -0.512 C8A 0RQ 42 0RQ N6A N6A N 0 1 N N N 12.973 13.707 30.316 5.931 -7.548 0.492 N6A 0RQ 43 0RQ N1A N1A N 0 1 Y N N 10.781 14.402 30.998 7.372 -6.229 1.813 N1A 0RQ 44 0RQ N3A N3A N 0 1 Y N N 9.344 15.583 29.563 7.300 -3.919 1.819 N3A 0RQ 45 0RQ N9A N9A N 0 1 Y N N 10.268 16.056 27.328 5.575 -2.925 0.315 N9A 0RQ 46 0RQ N7A N7A N 0 1 Y N N 12.198 15.081 27.666 4.817 -4.833 -0.425 N7A 0RQ 47 0RQ C1P C1P C 0 1 N N N 10.493 8.261 12.732 -11.522 -4.222 -1.252 C1P 0RQ 48 0RQ C C C 0 1 N N N 9.092 8.146 13.254 -11.878 -5.619 -0.812 C 0RQ 49 0RQ O O O 0 1 N N N 8.853 7.273 14.046 -11.401 -6.074 0.199 O 0RQ 50 0RQ CH3 CH3 C 0 1 N N N 8.035 9.116 12.826 -12.831 -6.448 -1.635 CH3 0RQ 51 0RQ H1 H1 H 0 1 N N N 4.572 19.891 26.515 9.225 4.149 0.733 H1 0RQ 52 0RQ H2 H2 H 0 1 N N N 7.371 21.868 25.422 9.788 1.447 -0.799 H2 0RQ 53 0RQ H3 H3 H 0 1 N N N 13.576 19.163 24.088 0.942 -0.155 -2.637 H3 0RQ 54 0RQ H4 H4 H 0 1 N N N 13.225 16.136 19.269 -2.456 0.771 -1.605 H4 0RQ 55 0RQ H5 H5 H 0 1 N N N 9.133 13.600 23.479 -4.564 1.392 1.898 H5 0RQ 56 0RQ H6 H6 H 0 1 N N N 8.731 14.293 21.872 -2.903 1.404 2.539 H6 0RQ 57 0RQ H7 H7 H 0 1 N N N 8.300 12.591 22.249 -4.265 1.873 3.586 H7 0RQ 58 0RQ H8 H8 H 0 1 N N N 10.922 11.929 23.721 -2.878 3.946 4.023 H8 0RQ 59 0RQ H9 H9 H 0 1 N N N 10.102 10.876 22.518 -1.668 3.540 2.782 H9 0RQ 60 0RQ H10 H10 H 0 1 N N N 11.818 11.350 22.276 -2.552 5.082 2.693 H10 0RQ 61 0RQ H11 H11 H 0 1 N N N 12.380 13.743 21.562 -3.201 4.438 0.334 H11 0RQ 62 0RQ H12 H12 H 0 1 N N N 11.576 14.304 23.067 -4.090 2.922 0.051 H12 0RQ 63 0RQ H13 H13 H 0 1 N N N 9.835 13.512 19.871 -5.371 3.982 3.351 H13 0RQ 64 0RQ H14 H14 H 0 1 N N N 8.312 16.735 27.405 6.013 -1.256 1.530 H14 0RQ 65 0RQ H15 H15 H 0 1 N N N 10.617 18.261 26.188 6.693 -1.403 -1.462 H15 0RQ 66 0RQ H16 H16 H 0 1 N N N 9.005 19.463 24.926 6.408 0.923 -1.629 H16 0RQ 67 0RQ H17 H17 H 0 1 N N N 9.354 18.430 23.003 4.004 0.461 -2.104 H17 0RQ 68 0RQ H18 H18 H 0 1 N N N 9.399 16.639 22.873 4.314 2.117 -1.530 H18 0RQ 69 0RQ H19 H19 H 0 1 N N N 11.022 6.471 13.781 -9.642 -4.212 -0.200 H19 0RQ 70 0RQ H20 H20 H 0 1 N N N 12.416 7.431 13.179 -11.012 -3.568 0.736 H20 0RQ 71 0RQ H21 H21 H 0 1 N N N 12.289 7.427 15.614 -9.718 -2.224 -1.680 H21 0RQ 72 0RQ H22 H22 H 0 1 N N N 8.211 9.187 19.852 -7.001 1.646 -0.367 H22 0RQ 73 0RQ H23 H23 H 0 1 N N N 9.689 8.167 19.898 -8.371 2.290 0.569 H23 0RQ 74 0RQ H24 H24 H 0 1 N N N 8.493 9.556 17.469 -6.925 -0.342 1.112 H24 0RQ 75 0RQ H25 H25 H 0 1 N N N 8.487 7.795 17.826 -8.295 0.302 2.048 H25 0RQ 76 0RQ H26 H26 H 0 1 N N N 7.523 17.330 24.208 4.758 1.179 0.767 H26 0RQ 77 0RQ H27 H27 H 0 1 N N N 12.116 13.042 19.988 -4.555 5.666 1.132 H27 0RQ 78 0RQ H28 H28 H 0 1 N N N 11.007 10.169 19.597 -6.244 1.764 2.351 H28 0RQ 79 0RQ H29 H29 H 0 1 N N N 9.934 18.659 28.347 8.375 -1.924 0.199 H29 0RQ 80 0RQ H30 H30 H 0 1 N N N 8.854 15.028 31.519 8.617 -5.033 2.955 H30 0RQ 81 0RQ H31 H31 H 0 1 N N N 11.752 16.029 25.774 3.969 -3.033 -1.142 H31 0RQ 82 0RQ H32 H32 H 0 1 N N N 12.964 13.351 31.250 6.336 -8.362 0.831 H32 0RQ 83 0RQ H33 H33 H 0 1 N N N 13.104 12.952 29.673 5.208 -7.598 -0.153 H33 0RQ 84 0RQ H34 H34 H 0 1 N N N 10.546 7.839 11.717 -12.426 -3.615 -1.301 H34 0RQ 85 0RQ H35 H35 H 0 1 N N N 10.792 9.319 12.705 -11.056 -4.259 -2.237 H35 0RQ 86 0RQ H36 H36 H 0 1 N N N 7.091 8.881 13.340 -12.269 -7.020 -2.374 H36 0RQ 87 0RQ H37 H37 H 0 1 N N N 8.349 10.138 13.085 -13.374 -7.132 -0.983 H37 0RQ 88 0RQ H38 H38 H 0 1 N N N 7.888 9.042 11.738 -13.537 -5.792 -2.144 H38 0RQ 89 0RQ H39 H39 H 0 1 N N N 12.086 9.075 14.927 -11.088 -1.579 -0.744 H39 0RQ 90 0RQ H40 H40 H 0 1 N N N 9.505 8.178 15.406 -8.962 -2.106 1.038 H40 0RQ 91 # # 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 0RQ C1P C SING N N 1 0RQ C1P C2P SING N N 2 0RQ CH3 C SING N N 3 0RQ C O DOUB N N 4 0RQ C2P C3P SING N N 5 0RQ C3P N4P SING N N 6 0RQ N4P C5P SING N N 7 0RQ C5P O5P DOUB N N 8 0RQ C5P C6P SING N N 9 0RQ C6P C7P SING N N 10 0RQ C7P N8P SING N N 11 0RQ N8P C9P SING N N 12 0RQ OAP CAP SING N N 13 0RQ O4A P2A DOUB N N 14 0RQ C9P O9P DOUB N N 15 0RQ C9P CAP SING N N 16 0RQ O5A P2A SING N N 17 0RQ CAP CBP SING N N 18 0RQ P2A O6A SING N N 19 0RQ P2A O3A SING N N 20 0RQ O6A CCP SING N N 21 0RQ CBP CCP SING N N 22 0RQ CBP CDP SING N N 23 0RQ CBP CEP SING N N 24 0RQ O3A P1A SING N N 25 0RQ O2A P1A DOUB N N 26 0RQ P1A O5B SING N N 27 0RQ P1A O1A SING N N 28 0RQ C5B O5B SING N N 29 0RQ C5B C4B SING N N 30 0RQ O7A P3B DOUB N N 31 0RQ C4B O4B SING N N 32 0RQ C4B C3B SING N N 33 0RQ O4B C1B SING N N 34 0RQ C3B O3B SING N N 35 0RQ C3B C2B SING N N 36 0RQ P3B O3B SING N N 37 0RQ P3B O9A SING N N 38 0RQ P3B O8A SING N N 39 0RQ C2B C1B SING N N 40 0RQ C2B O2B SING N N 41 0RQ C1B N9A SING N N 42 0RQ C8A N9A SING Y N 43 0RQ C8A N7A DOUB Y N 44 0RQ N9A C4A SING Y N 45 0RQ N7A C5M SING Y N 46 0RQ C4A C5M DOUB Y N 47 0RQ C4A N3A SING Y N 48 0RQ C5M C6A SING Y N 49 0RQ N3A C2A DOUB Y N 50 0RQ C6A N6A SING N N 51 0RQ C6A N1A DOUB Y N 52 0RQ C2A N1A SING Y N 53 0RQ O8A H1 SING N N 54 0RQ O9A H2 SING N N 55 0RQ O1A H3 SING N N 56 0RQ O5A H4 SING N N 57 0RQ CDP H5 SING N N 58 0RQ CDP H6 SING N N 59 0RQ CDP H7 SING N N 60 0RQ CEP H8 SING N N 61 0RQ CEP H9 SING N N 62 0RQ CEP H10 SING N N 63 0RQ CCP H11 SING N N 64 0RQ CCP H12 SING N N 65 0RQ CAP H13 SING N N 66 0RQ C1B H14 SING N N 67 0RQ C2B H15 SING N N 68 0RQ C3B H16 SING N N 69 0RQ C5B H17 SING N N 70 0RQ C5B H18 SING N N 71 0RQ C2P H19 SING N N 72 0RQ C2P H20 SING N N 73 0RQ C3P H21 SING N N 74 0RQ C7P H22 SING N N 75 0RQ C7P H23 SING N N 76 0RQ C6P H24 SING N N 77 0RQ C6P H25 SING N N 78 0RQ C4B H26 SING N N 79 0RQ OAP H27 SING N N 80 0RQ N8P H28 SING N N 81 0RQ O2B H29 SING N N 82 0RQ C2A H30 SING N N 83 0RQ C8A H31 SING N N 84 0RQ N6A H32 SING N N 85 0RQ N6A H33 SING N N 86 0RQ C1P H34 SING N N 87 0RQ C1P H35 SING N N 88 0RQ CH3 H36 SING N N 89 0RQ CH3 H37 SING N N 90 0RQ CH3 H38 SING N N 91 0RQ C3P H39 SING N N 92 0RQ N4P H40 SING N N 93 # # 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 0RQ SMILES ACDLabs 12.01 "O=C(C)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" 0RQ InChI InChI 1.03 "InChI=1S/C24H40N7O17P3/c1-13(32)5-4-7-26-15(33)6-8-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h11-12,14,17-19,23,34-35H,4-10H2,1-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t14-,17-,18-,19+,23-/m1/s1" 0RQ InChIKey InChI 1.03 ZYXBXYCDXPIBJY-NDZSKPAWSA-N 0RQ SMILES_CANONICAL CACTVS 3.370 "CC(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 0RQ SMILES CACTVS 3.370 "CC(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 0RQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" 0RQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=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 0RQ "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(4-oxopentyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)" 0RQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] 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 0RQ "Create component" 2012-05-06 RCSB 0RQ "Initial release" 2012-10-05 RCSB 0RQ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0RQ _pdbx_chem_comp_synonyms.name "dethiaacetyl-coenzyme A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##