data_K1Z # _chem_comp.id K1Z _chem_comp.name "[(2~{R},3~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N10 O11 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _chem_comp.pdbx_modified_date 2020-05-08 _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 650.495 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1Z _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 6RGE _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 K1Z O3 O1 O 0 1 N N N 16.379 6.874 11.624 -2.203 4.900 0.389 O3 K1Z 1 K1Z C4 C1 C 0 1 Y N N 17.495 5.197 7.539 6.638 -2.207 -0.778 C4 K1Z 2 K1Z C5 C2 C 0 1 N N R 16.820 8.509 8.849 4.577 0.704 -0.012 C5 K1Z 3 K1Z O4 O2 O 0 1 N N N 18.625 7.258 15.846 -2.842 1.615 3.576 O4 K1Z 4 K1Z C6 C3 C 0 1 N N R 15.266 9.981 9.690 2.966 2.270 -0.486 C6 K1Z 5 K1Z N1 N1 N 0 1 Y N N 19.685 4.361 7.813 8.096 -3.011 0.880 N1 K1Z 6 K1Z C7 C4 C 0 1 N N N 13.881 10.085 10.281 1.978 2.745 -1.553 C7 K1Z 7 K1Z C8 C5 C 0 1 N N N 14.033 10.813 12.580 -0.255 2.411 -2.359 C8 K1Z 8 K1Z N2 N2 N 0 1 Y N N 19.149 6.522 8.734 6.784 -1.162 1.330 N2 K1Z 9 K1Z C9 C6 C 0 1 N N N 15.453 11.156 12.683 -1.478 1.628 -2.118 C9 K1Z 10 K1Z O5 O3 O 0 1 N N N 18.106 9.773 16.313 -3.337 -0.619 2.338 O5 K1Z 11 K1Z C10 C7 C 0 1 N N N 16.620 11.389 12.720 -2.454 1.005 -1.926 C10 K1Z 12 K1Z O6 O4 O 0 1 N N N 15.811 10.543 17.055 -3.100 -2.659 0.871 O6 K1Z 13 K1Z C11 C8 C 0 1 Y N N 18.033 11.564 12.739 -3.644 0.243 -1.692 C11 K1Z 14 K1Z C12 C9 C 0 1 Y N N 19.976 12.360 12.326 -5.307 -1.122 -2.004 C12 K1Z 15 K1Z N3 N3 N 0 1 Y N N 16.845 7.161 8.291 5.293 -0.459 -0.542 N3 K1Z 16 K1Z C13 C10 C 0 1 Y N N 21.112 13.068 11.890 -6.277 -2.039 -2.449 C13 K1Z 17 K1Z O7 O5 O 0 1 N N N 17.860 11.066 18.435 -1.268 -2.227 2.552 O7 K1Z 18 K1Z C14 C11 C 0 1 Y N N 22.384 11.365 12.809 -7.336 -1.856 -0.406 C14 K1Z 19 K1Z O8 O6 O 0 1 N N N 17.012 8.692 18.279 -3.651 -3.045 3.303 O8 K1Z 20 K1Z C15 C12 C 0 1 Y N N 20.194 11.168 12.994 -5.431 -0.604 -0.703 C15 K1Z 21 K1Z N4 N4 N 0 1 Y N N 16.161 5.332 7.174 5.934 -2.025 -1.921 N4 K1Z 22 K1Z N N5 N 0 1 N N N 18.185 3.060 6.635 8.043 -4.139 -1.191 N K1Z 23 K1Z C C13 C 0 1 Y N N 18.441 4.178 7.319 7.607 -3.130 -0.351 C K1Z 24 K1Z O O7 O 0 1 N N N 15.725 8.618 9.737 3.330 0.891 -0.716 O K1Z 25 K1Z C1 C14 C 0 1 Y N N 19.955 5.490 8.473 7.686 -2.051 1.689 C1 K1Z 26 K1Z C16 C15 C 0 1 N N R 18.746 9.390 13.958 -4.075 1.030 0.677 C16 K1Z 27 K1Z C17 C16 C 0 1 N N R 17.587 7.391 13.658 -2.869 2.842 1.467 C17 K1Z 28 K1Z C18 C17 C 0 1 N N N 16.244 7.288 12.973 -1.699 3.712 1.002 C18 K1Z 29 K1Z C19 C18 C 0 1 N N R 17.520 7.798 15.131 -2.338 1.619 2.239 C19 K1Z 30 K1Z C2 C19 C 0 1 Y N N 17.924 6.314 8.234 6.235 -1.204 0.120 C2 K1Z 31 K1Z C20 C20 C 0 1 N N R 17.653 9.314 15.021 -2.886 0.405 1.450 C20 K1Z 32 K1Z C21 C21 C 0 1 N N S 15.389 10.353 8.224 4.294 3.052 -0.596 C21 K1Z 33 K1Z C22 C22 C 0 1 N N R 16.671 9.620 7.794 5.378 1.998 -0.277 C22 K1Z 34 K1Z C3 C23 C 0 1 Y N N 15.827 6.508 7.647 5.144 -1.000 -1.785 C3 K1Z 35 K1Z N5 N6 N 0 1 Y N N 18.618 12.607 12.177 -4.202 -0.573 -2.555 N5 K1Z 36 K1Z N6 N7 N 0 1 N N N 21.060 14.236 11.243 -6.209 -2.583 -3.719 N6 K1Z 37 K1Z N7 N8 N 0 1 Y N N 22.324 12.526 12.147 -7.262 -2.370 -1.620 N7 K1Z 38 K1Z N8 N9 N 0 1 Y N N 21.384 10.615 13.277 -6.452 -0.995 0.053 N8 K1Z 39 K1Z N9 N10 N 0 1 Y N N 18.939 10.653 13.265 -4.372 0.252 -0.528 N9 K1Z 40 K1Z O1 O8 O 0 1 N N N 13.926 9.732 11.659 0.743 2.040 -1.406 O1 K1Z 41 K1Z O10 O9 O 0 1 N N N 17.799 10.488 7.809 6.118 2.377 0.885 O10 K1Z 42 K1Z O2 O10 O 0 1 N N N 18.385 8.407 13.005 -3.596 2.347 0.330 O2 K1Z 43 K1Z O9 O11 O 0 1 N N N 15.508 11.763 8.072 4.329 4.115 0.357 O9 K1Z 44 K1Z P P1 P 0 1 N N N 17.134 10.036 17.593 -2.844 -2.148 2.236 P K1Z 45 K1Z H1 H1 H 0 1 N N N 15.520 6.819 11.222 -1.515 5.500 0.070 H1 K1Z 46 K1Z H2 H2 H 0 1 N N N 17.757 8.686 9.397 4.396 0.582 1.056 H2 K1Z 47 K1Z H3 H3 H 0 1 N N N 18.570 7.518 16.758 -2.578 2.384 4.099 H3 K1Z 48 K1Z H4 H4 H 0 1 N N N 15.946 10.620 10.272 2.536 2.388 0.509 H4 K1Z 49 K1Z H5 H5 H 0 1 N N N 13.515 11.117 10.179 1.802 3.814 -1.434 H5 K1Z 50 K1Z H6 H6 H 0 1 N N N 13.203 9.401 9.749 2.391 2.552 -2.543 H6 K1Z 51 K1Z H7 H7 H 0 1 N N N 13.462 11.679 12.213 0.112 2.211 -3.366 H7 K1Z 52 K1Z H8 H8 H 0 1 N N N 13.646 10.509 13.564 -0.477 3.473 -2.258 H8 K1Z 53 K1Z H9 H9 H 0 1 N N N 17.344 11.863 18.476 -1.027 -1.908 3.432 H9 K1Z 54 K1Z H10 H10 H 0 1 N N N 23.378 10.982 12.989 -8.153 -2.153 0.235 H10 K1Z 55 K1Z H11 H11 H 0 1 N N N 16.108 8.401 18.248 -3.404 -3.980 3.297 H11 K1Z 56 K1Z H12 H12 H 0 1 N N N 19.011 2.497 6.594 7.678 -4.216 -2.087 H12 K1Z 57 K1Z H13 H13 H 0 1 N N N 17.456 2.550 7.091 8.713 -4.770 -0.884 H13 K1Z 58 K1Z H14 H14 H 0 1 N N N 20.964 5.581 8.847 8.109 -1.991 2.680 H14 K1Z 59 K1Z H15 H15 H 0 1 N N N 19.695 9.101 14.433 -4.955 1.098 1.316 H15 K1Z 60 K1Z H16 H16 H 0 1 N N N 18.096 6.419 13.587 -3.532 3.425 2.106 H16 K1Z 61 K1Z H17 H17 H 0 1 N N N 15.754 8.273 12.997 -1.099 3.158 0.280 H17 K1Z 62 K1Z H18 H18 H 0 1 N N N 15.624 6.556 13.511 -1.081 3.978 1.859 H18 K1Z 63 K1Z H19 H19 H 0 1 N N N 16.552 7.518 15.573 -1.248 1.614 2.243 H19 K1Z 64 K1Z H20 H20 H 0 1 N N N 16.718 9.790 14.690 -2.135 0.018 0.762 H20 K1Z 65 K1Z H21 H21 H 0 1 N N N 14.529 9.959 7.662 4.425 3.441 -1.606 H21 K1Z 66 K1Z H22 H22 H 0 1 N N N 16.525 9.170 6.801 6.046 1.868 -1.129 H22 K1Z 67 K1Z H23 H23 H 0 1 N N N 14.837 6.925 7.539 4.470 -0.632 -2.544 H23 K1Z 68 K1Z H24 H24 H 0 1 N N N 21.988 14.545 11.037 -6.884 -3.214 -4.014 H24 K1Z 69 K1Z H25 H25 H 0 1 N N N 20.550 14.122 10.390 -5.485 -2.334 -4.315 H25 K1Z 70 K1Z H26 H26 H 0 1 N N N 18.573 10.007 7.539 6.592 3.215 0.794 H26 K1Z 71 K1Z H27 H27 H 0 1 N N N 14.700 12.181 8.346 5.142 4.640 0.332 H27 K1Z 72 # # 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 K1Z N C SING N N 1 K1Z N4 C4 SING Y N 2 K1Z N4 C3 DOUB Y N 3 K1Z C C4 DOUB Y N 4 K1Z C N1 SING Y N 5 K1Z C4 C2 SING Y N 6 K1Z C3 N3 SING Y N 7 K1Z C22 O10 SING N N 8 K1Z C22 C21 SING N N 9 K1Z C22 C5 SING N N 10 K1Z N1 C1 DOUB Y N 11 K1Z O9 C21 SING N N 12 K1Z C21 C6 SING N N 13 K1Z C2 N3 SING Y N 14 K1Z C2 N2 DOUB Y N 15 K1Z N3 C5 SING N N 16 K1Z C1 N2 SING Y N 17 K1Z C5 O SING N N 18 K1Z C6 O SING N N 19 K1Z C6 C7 SING N N 20 K1Z C7 O1 SING N N 21 K1Z N6 C13 SING N N 22 K1Z O3 C18 SING N N 23 K1Z O1 C8 SING N N 24 K1Z C13 N7 DOUB Y N 25 K1Z C13 C12 SING Y N 26 K1Z N7 C14 SING Y N 27 K1Z N5 C12 SING Y N 28 K1Z N5 C11 DOUB Y N 29 K1Z C12 C15 DOUB Y N 30 K1Z C8 C9 SING N N 31 K1Z C9 C10 TRIP N N 32 K1Z C10 C11 SING N N 33 K1Z C11 N9 SING Y N 34 K1Z C14 N8 DOUB Y N 35 K1Z C18 C17 SING N N 36 K1Z C15 N9 SING Y N 37 K1Z C15 N8 SING Y N 38 K1Z O2 C17 SING N N 39 K1Z O2 C16 SING N N 40 K1Z N9 C16 SING N N 41 K1Z C17 C19 SING N N 42 K1Z C16 C20 SING N N 43 K1Z C20 C19 SING N N 44 K1Z C20 O5 SING N N 45 K1Z C19 O4 SING N N 46 K1Z O5 P SING N N 47 K1Z O6 P DOUB N N 48 K1Z P O8 SING N N 49 K1Z P O7 SING N N 50 K1Z O3 H1 SING N N 51 K1Z C5 H2 SING N N 52 K1Z O4 H3 SING N N 53 K1Z C6 H4 SING N N 54 K1Z C7 H5 SING N N 55 K1Z C7 H6 SING N N 56 K1Z C8 H7 SING N N 57 K1Z C8 H8 SING N N 58 K1Z O7 H9 SING N N 59 K1Z C14 H10 SING N N 60 K1Z O8 H11 SING N N 61 K1Z N H12 SING N N 62 K1Z N H13 SING N N 63 K1Z C1 H14 SING N N 64 K1Z C16 H15 SING N N 65 K1Z C17 H16 SING N N 66 K1Z C18 H17 SING N N 67 K1Z C18 H18 SING N N 68 K1Z C19 H19 SING N N 69 K1Z C20 H20 SING N N 70 K1Z C21 H21 SING N N 71 K1Z C22 H22 SING N N 72 K1Z C3 H23 SING N N 73 K1Z N6 H24 SING N N 74 K1Z N6 H25 SING N N 75 K1Z O10 H26 SING N N 76 K1Z O9 H27 SING N N 77 # # 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 K1Z InChI InChI 1.03 "InChI=1S/C23H27N10O11P/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)14(35)10(43-22)5-41-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(44-45(38,39)40)15(36)9(4-34)42-23/h6-10,14-17,22-23,34-37H,3-5H2,(H2,24,26,28)(H2,25,27,29)(H2,38,39,40)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1" K1Z InChIKey InChI 1.03 KWDXFYHXTKUVMJ-MKWZPUSRSA-N K1Z SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O[P](O)(O)=O)[C@@H](O)[C@H]3O" K1Z SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O[P](O)(O)=O)[CH](O)[CH]3O" K1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)OP(=O)(O)O)N)O)O)N" K1Z SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)OP(=O)(O)O)N)O)O)N" # _pdbx_chem_comp_identifier.comp_id K1Z _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~{R},4~{R},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 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 K1Z "Create component" 2019-04-16 RCSB K1Z "Initial release" 2020-05-13 RCSB ##