data_KMQ # _chem_comp.id KMQ _chem_comp.name "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N5 O14 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 613.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMQ _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 6RXR _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 KMQ C3 C1 C 0 1 N N N 71.964 78.554 23.236 -9.532 1.414 -0.924 C3 KMQ 1 KMQ C21 C2 C 0 1 N N N 73.125 77.657 23.456 -10.628 2.377 -0.544 C21 KMQ 2 KMQ C1 C3 C 0 1 N N N 73.663 76.823 22.579 -11.151 3.163 -1.452 C1 KMQ 3 KMQ C7 C4 C 0 1 N N N 74.840 75.995 23.004 -12.247 4.126 -1.073 C7 KMQ 4 KMQ O2D O1 O 0 1 N N N 71.544 79.376 24.350 -8.493 1.465 0.056 O2D KMQ 5 KMQ C2D C5 C 0 1 N N R 71.523 78.738 25.623 -7.399 0.585 -0.210 C2D KMQ 6 KMQ C3D C6 C 0 1 N N R 70.489 77.631 25.705 -6.735 0.115 1.107 C3D KMQ 7 KMQ O3D O2 O 0 1 N N N 70.643 76.565 24.757 -7.055 1.009 2.175 O3D KMQ 8 KMQ C1D C7 C 0 1 N N S 70.844 79.775 26.482 -6.239 1.339 -0.908 C1D KMQ 9 KMQ O1D O3 O 0 1 N N N 71.338 81.076 26.158 -6.121 2.668 -0.394 O1D KMQ 10 KMQ O4D O4 O 0 1 N N N 69.459 79.678 26.122 -5.075 0.555 -0.569 O4D KMQ 11 KMQ C4D C8 C 0 1 N N R 69.212 78.416 25.488 -5.225 0.153 0.803 C4D KMQ 12 KMQ C5D C9 C 0 1 N N N 68.005 77.744 26.118 -4.619 -1.237 1.007 C5D KMQ 13 KMQ O5D O5 O 0 1 N N N 67.760 78.405 27.350 -3.201 -1.168 0.836 O5D KMQ 14 KMQ PB P1 P 0 1 N N N 67.324 77.584 28.657 -2.238 -2.450 0.979 PB KMQ 15 KMQ O2B O6 O 0 1 N N N 65.859 77.834 28.903 -2.277 -2.984 2.497 O2B KMQ 16 KMQ O1B O7 O 0 1 N N N 67.618 76.118 28.466 -2.701 -3.520 0.068 O1B KMQ 17 KMQ O3A O8 O 0 1 N N N 68.193 78.141 29.888 -0.730 -2.034 0.595 O3A KMQ 18 KMQ PA P2 P 0 1 N N N 67.788 79.483 30.675 0.577 -2.858 0.145 PA KMQ 19 KMQ O1A O9 O 0 1 N N N 68.972 79.911 31.504 1.206 -3.607 1.423 O1A KMQ 20 KMQ O2A O10 O 0 1 N N N 67.369 80.556 29.697 0.201 -3.859 -0.878 O2A KMQ 21 KMQ "O5'" O11 O 0 1 N N N 66.555 79.142 31.639 1.665 -1.844 -0.472 "O5'" KMQ 22 KMQ "C5'" C10 C 0 1 N N N 66.722 78.129 32.627 2.893 -2.281 -1.057 "C5'" KMQ 23 KMQ "C4'" C11 C 0 1 N N R 65.392 77.897 33.322 3.688 -1.067 -1.541 "C4'" KMQ 24 KMQ "O4'" O12 O 0 1 N N N 65.546 76.846 34.277 4.174 -0.303 -0.416 "O4'" KMQ 25 KMQ "C1'" C12 C 0 1 N N R 64.944 77.225 35.510 5.274 0.477 -0.932 "C1'" KMQ 26 KMQ "C2'" C13 C 0 1 N N R 64.985 78.739 35.545 6.028 -0.482 -1.880 "C2'" KMQ 27 KMQ "O2'" O13 O 0 1 N N N 63.838 79.230 36.242 6.508 0.222 -3.027 "O2'" KMQ 28 KMQ "C3'" C14 C 0 1 N N S 64.943 79.134 34.082 4.961 -1.521 -2.290 "C3'" KMQ 29 KMQ "O3'" O14 O 0 1 N N N 63.602 79.438 33.699 4.749 -1.490 -3.703 "O3'" KMQ 30 KMQ N9 N1 N 0 1 Y N N 65.701 76.635 36.637 6.150 0.909 0.160 N9 KMQ 31 KMQ C8 C15 C 0 1 Y N N 66.815 77.122 37.218 6.277 0.309 1.378 C8 KMQ 32 KMQ N7 N2 N 0 1 Y N N 67.234 76.303 38.220 7.142 0.955 2.103 N7 KMQ 33 KMQ C5 C16 C 0 1 Y N N 66.376 75.266 38.276 7.626 2.007 1.400 C5 KMQ 34 KMQ C4 C17 C 0 1 Y N N 65.373 75.489 37.228 6.999 1.987 0.142 C4 KMQ 35 KMQ C6 C18 C 0 1 Y N N 66.224 74.041 39.094 8.557 3.026 1.660 C6 KMQ 36 KMQ N6 N3 N 0 1 N N N 67.100 73.747 40.084 9.210 3.094 2.878 N6 KMQ 37 KMQ N1 N4 N 0 1 Y N N 65.181 73.227 38.816 8.797 3.923 0.709 N1 KMQ 38 KMQ C2 C19 C 0 1 Y N N 64.298 73.501 37.837 8.179 3.866 -0.456 C2 KMQ 39 KMQ N3 N5 N 0 1 Y N N 64.375 74.591 37.057 7.308 2.923 -0.749 N3 KMQ 40 KMQ H1 H1 H 0 1 N N N 72.219 79.228 22.405 -9.937 0.403 -0.971 H1 KMQ 41 KMQ H2 H2 H 0 1 N N N 71.109 77.924 22.948 -9.127 1.689 -1.898 H2 KMQ 42 KMQ H3 H3 H 0 1 N N N 73.580 77.687 24.435 -10.981 2.419 0.475 H3 KMQ 43 KMQ H4 H4 H 0 1 N N N 73.263 76.741 21.579 -10.798 3.121 -2.472 H4 KMQ 44 KMQ H5 H5 H 0 1 N N N 75.164 75.361 22.166 -13.099 3.571 -0.682 H5 KMQ 45 KMQ H6 H6 H 0 1 N N N 75.665 76.658 23.303 -11.880 4.813 -0.310 H6 KMQ 46 KMQ H7 H7 H 0 1 N N N 74.553 75.360 23.855 -12.554 4.691 -1.953 H7 KMQ 47 KMQ H8 H8 H 0 1 N N N 72.510 78.437 26.003 -7.725 -0.267 -0.807 H8 KMQ 48 KMQ H9 H9 H 0 1 N N N 70.486 77.225 26.727 -7.050 -0.899 1.352 H9 KMQ 49 KMQ H10 H10 H 0 1 N N N 71.454 76.102 24.930 -6.665 0.762 3.025 H10 KMQ 50 KMQ H11 H11 H 0 1 N N N 70.996 79.543 27.547 -6.388 1.359 -1.987 H11 KMQ 51 KMQ H12 H12 H 0 1 N N N 70.906 81.724 26.702 -5.410 3.184 -0.797 H12 KMQ 52 KMQ H13 H13 H 0 1 N N N 69.039 78.548 24.410 -4.733 0.871 1.458 H13 KMQ 53 KMQ H14 H14 H 0 1 N N N 67.131 77.840 25.457 -4.847 -1.589 2.013 H14 KMQ 54 KMQ H15 H15 H 0 1 N N N 68.215 76.679 26.296 -5.039 -1.928 0.276 H15 KMQ 55 KMQ H16 H16 H 0 1 N N N 65.390 77.008 28.891 -1.985 -2.333 3.151 H16 KMQ 56 KMQ H17 H17 H 0 1 N N N 69.236 80.788 31.251 1.476 -3.011 2.135 H17 KMQ 57 KMQ H18 H18 H 0 1 N N N 67.056 77.197 32.148 3.476 -2.825 -0.315 H18 KMQ 58 KMQ H19 H19 H 0 1 N N N 67.472 78.452 33.364 2.679 -2.936 -1.902 H19 KMQ 59 KMQ H20 H20 H 0 1 N N N 64.630 77.633 32.574 3.071 -0.442 -2.187 H20 KMQ 60 KMQ H21 H21 H 0 1 N N N 63.897 76.889 35.549 4.901 1.340 -1.484 H21 KMQ 61 KMQ H22 H22 H 0 1 N N N 65.920 79.086 36.008 6.854 -0.965 -1.357 H22 KMQ 62 KMQ H23 H23 H 0 1 N N N 63.886 78.971 37.155 6.990 -0.332 -3.656 H23 KMQ 63 KMQ H24 H24 H 0 1 N N N 65.626 79.974 33.889 5.257 -2.520 -1.969 H24 KMQ 64 KMQ H25 H25 H 0 1 N N N 63.306 80.210 34.166 5.516 -1.766 -4.222 H25 KMQ 65 KMQ H26 H26 H 0 1 N N N 67.308 78.038 36.928 5.738 -0.572 1.693 H26 KMQ 66 KMQ H27 H27 H 0 1 N N N 66.835 72.887 40.519 9.027 2.433 3.565 H27 KMQ 67 KMQ H28 H28 H 0 1 N N N 68.019 73.657 39.700 9.852 3.802 3.046 H28 KMQ 68 KMQ H29 H29 H 0 1 N N N 63.486 72.808 37.671 8.404 4.615 -1.201 H29 KMQ 69 # # 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 KMQ C1 C7 SING N N 1 KMQ C1 C21 DOUB N E 2 KMQ C3 C21 SING N N 3 KMQ C3 O2D SING N N 4 KMQ O2D C2D SING N N 5 KMQ O3D C3D SING N N 6 KMQ C4D C3D SING N N 7 KMQ C4D C5D SING N N 8 KMQ C4D O4D SING N N 9 KMQ C2D C3D SING N N 10 KMQ C2D C1D SING N N 11 KMQ C5D O5D SING N N 12 KMQ O4D C1D SING N N 13 KMQ O1D C1D SING N N 14 KMQ O5D PB SING N N 15 KMQ O1B PB DOUB N N 16 KMQ PB O2B SING N N 17 KMQ PB O3A SING N N 18 KMQ O2A PA DOUB N N 19 KMQ O3A PA SING N N 20 KMQ PA O1A SING N N 21 KMQ PA "O5'" SING N N 22 KMQ "O5'" "C5'" SING N N 23 KMQ "C5'" "C4'" SING N N 24 KMQ "C4'" "C3'" SING N N 25 KMQ "C4'" "O4'" SING N N 26 KMQ "O3'" "C3'" SING N N 27 KMQ "C3'" "C2'" SING N N 28 KMQ "O4'" "C1'" SING N N 29 KMQ "C1'" "C2'" SING N N 30 KMQ "C1'" N9 SING N N 31 KMQ "C2'" "O2'" SING N N 32 KMQ N9 C8 SING Y N 33 KMQ N9 C4 SING Y N 34 KMQ N3 C4 DOUB Y N 35 KMQ N3 C2 SING Y N 36 KMQ C8 N7 DOUB Y N 37 KMQ C4 C5 SING Y N 38 KMQ C2 N1 DOUB Y N 39 KMQ N7 C5 SING Y N 40 KMQ C5 C6 DOUB Y N 41 KMQ N1 C6 SING Y N 42 KMQ C6 N6 SING N N 43 KMQ C3 H1 SING N N 44 KMQ C3 H2 SING N N 45 KMQ C21 H3 SING N N 46 KMQ C1 H4 SING N N 47 KMQ C7 H5 SING N N 48 KMQ C7 H6 SING N N 49 KMQ C7 H7 SING N N 50 KMQ C2D H8 SING N N 51 KMQ C3D H9 SING N N 52 KMQ O3D H10 SING N N 53 KMQ C1D H11 SING N N 54 KMQ O1D H12 SING N N 55 KMQ C4D H13 SING N N 56 KMQ C5D H14 SING N N 57 KMQ C5D H15 SING N N 58 KMQ O2B H16 SING N N 59 KMQ O1A H17 SING N N 60 KMQ "C5'" H18 SING N N 61 KMQ "C5'" H19 SING N N 62 KMQ "C4'" H20 SING N N 63 KMQ "C1'" H21 SING N N 64 KMQ "C2'" H22 SING N N 65 KMQ "O2'" H23 SING N N 66 KMQ "C3'" H24 SING N N 67 KMQ "O3'" H25 SING N N 68 KMQ C8 H26 SING N N 69 KMQ N6 H27 SING N N 70 KMQ N6 H28 SING N N 71 KMQ C2 H29 SING N N 72 # # 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 KMQ InChI InChI 1.03 "InChI=1S/C19H29N5O14P2/c1-2-3-4-33-15-13(26)10(37-19(15)28)6-35-40(31,32)38-39(29,30)34-5-9-12(25)14(27)18(36-9)24-8-23-11-16(20)21-7-22-17(11)24/h2-3,7-10,12-15,18-19,25-28H,4-6H2,1H3,(H,29,30)(H,31,32)(H2,20,21,22)/b3-2+/t9-,10-,12-,13-,14-,15-,18-,19+/m1/s1" KMQ InChIKey InChI 1.03 JOKNWQJJLFYBKK-YVAUJSGTSA-N KMQ SMILES_CANONICAL CACTVS 3.385 "C\C=C\CO[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O" KMQ SMILES CACTVS 3.385 "CC=CCO[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O" KMQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/CO[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O" KMQ SMILES "OpenEye OEToolkits" 2.0.7 "CC=CCOC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O" # _pdbx_chem_comp_identifier.comp_id KMQ _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~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl 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 KMQ "Create component" 2019-06-08 EBI KMQ "Initial release" 2020-04-15 RCSB ##