data_KXW # _chem_comp.id KXW _chem_comp.name "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 N9 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-04 _chem_comp.pdbx_modified_date 2020-02-28 _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 501.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXW _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 6S79 _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 KXW C02 C1 C 0 1 N N S -24.634 21.070 -13.727 -1.713 2.860 1.331 C02 KXW 1 KXW C03 C2 C 0 1 N N R -24.413 22.281 -13.527 -3.140 2.385 0.977 C03 KXW 2 KXW C05 C3 C 0 1 N N R -22.916 22.343 -12.865 -2.927 1.390 -0.186 C05 KXW 3 KXW C07 C4 C 0 1 Y N N -21.645 24.311 -12.088 -5.134 0.222 -0.598 C07 KXW 4 KXW C09 C5 C 0 1 Y N N -20.667 24.859 -10.092 -7.106 0.709 -1.674 C09 KXW 5 KXW C11 C6 C 0 1 Y N N -20.508 26.355 -11.805 -6.952 -1.360 -0.663 C11 KXW 6 KXW C13 C7 C 0 1 Y N N -21.232 25.487 -12.629 -5.649 -1.037 -0.247 C13 KXW 7 KXW C15 C8 C 0 1 Y N N -22.329 24.374 -14.157 -3.642 -0.911 0.562 C15 KXW 8 KXW C17 C9 C 0 1 N N R -23.224 20.451 -13.980 -0.807 2.096 0.340 C17 KXW 9 KXW C18 C10 C 0 1 N N N -23.026 20.191 -15.352 0.501 1.687 1.021 C18 KXW 10 KXW C20 C11 C 0 1 N N N -21.948 18.077 -14.828 0.968 -0.069 -0.579 C20 KXW 11 KXW C21 C12 C 0 1 N N N -22.073 16.534 -14.974 0.817 -1.123 0.520 C21 KXW 12 KXW C22 C13 C 0 1 N N S -21.791 15.825 -13.637 0.492 -2.477 -0.114 C22 KXW 13 KXW C23 C14 C 0 1 N N N -22.808 14.729 -13.543 0.421 -3.531 0.961 C23 KXW 14 KXW C27 C15 C 0 1 N N N -22.492 18.518 -17.078 2.789 1.027 0.581 C27 KXW 15 KXW C28 C16 C 0 1 N N N -23.536 18.834 -18.204 3.810 0.896 -0.551 C28 KXW 16 KXW C29 C17 C 0 1 N N N -23.008 18.370 -19.590 5.192 0.613 0.040 C29 KXW 17 KXW C31 C18 C 0 1 Y N N -24.091 18.434 -21.897 7.504 0.229 -0.750 C31 KXW 18 KXW C32 C19 C 0 1 Y N N -23.836 17.068 -22.038 7.904 0.090 0.576 C32 KXW 19 KXW C33 C20 C 0 1 Y N N -24.232 16.450 -23.223 9.234 -0.167 0.854 C33 KXW 20 KXW C34 C21 C 0 1 Y N N -24.864 17.222 -24.195 10.123 -0.277 -0.207 C34 KXW 21 KXW C35 C22 C 0 1 Y N N -25.085 18.585 -23.972 9.658 -0.127 -1.498 C35 KXW 22 KXW N06 N1 N 0 1 Y N N -22.328 23.637 -13.040 -3.866 0.271 -0.078 N06 KXW 23 KXW N08 N2 N 0 1 Y N N -21.350 24.022 -10.818 -5.891 1.055 -1.306 N08 KXW 24 KXW N10 N3 N 0 1 Y N N -20.255 26.001 -10.562 -7.633 -0.463 -1.368 N10 KXW 25 KXW N12 N4 N 0 1 N N N -20.022 27.622 -12.259 -7.513 -2.585 -0.347 N12 KXW 26 KXW N14 N5 N 0 1 Y N N -21.668 25.504 -13.910 -4.689 -1.678 0.461 N14 KXW 27 KXW N19 N6 N 0 1 N N N -23.001 18.736 -15.683 1.444 1.189 0.011 N19 KXW 28 KXW N26 N7 N 0 1 N N N -20.462 15.293 -13.653 -0.802 -2.396 -0.805 N26 KXW 29 KXW N30 N8 N 0 1 N N N -23.679 19.110 -20.659 6.170 0.488 -1.043 N30 KXW 30 KXW N36 N9 N 0 1 Y N N -24.685 19.144 -22.843 8.384 0.123 -1.733 N36 KXW 31 KXW O01 O1 O 0 1 N N N -25.215 20.323 -12.561 -1.592 4.270 1.135 O01 KXW 32 KXW O04 O2 O 0 1 N N N -25.404 22.948 -12.693 -3.944 3.487 0.552 O04 KXW 33 KXW O16 O3 O 0 1 N N N -22.252 21.508 -13.536 -1.568 0.926 -0.030 O16 KXW 34 KXW O24 O4 O 0 1 N N N -24.001 14.989 -13.368 1.551 -4.069 1.449 O24 KXW 35 KXW O25 O5 O 0 1 N N N -22.447 13.556 -13.659 -0.651 -3.892 1.384 O25 KXW 36 KXW H1 H1 H 0 1 N N N -25.256 20.886 -14.616 -1.466 2.596 2.359 H1 KXW 37 KXW H2 H2 H 0 1 N N N -24.345 22.832 -14.477 -3.598 1.884 1.829 H2 KXW 38 KXW H3 H3 H 0 1 N N N -23.002 22.091 -11.798 -3.048 1.895 -1.144 H3 KXW 39 KXW H4 H4 H 0 1 N N N -20.435 24.598 -9.070 -7.695 1.409 -2.249 H4 KXW 40 KXW H5 H5 H 0 1 N N N -22.787 24.100 -15.096 -2.729 -1.174 1.076 H5 KXW 41 KXW H6 H6 H 0 1 N N N -23.106 19.542 -13.371 -0.602 2.709 -0.538 H6 KXW 42 KXW H7 H7 H 0 1 N N N -22.066 20.634 -15.656 0.933 2.551 1.527 H7 KXW 43 KXW H8 H8 H 0 1 N N N -23.843 20.663 -15.918 0.301 0.902 1.750 H8 KXW 44 KXW H9 H9 H 0 1 N N N -20.949 18.399 -15.158 1.686 -0.417 -1.321 H9 KXW 45 KXW H10 H10 H 0 1 N N N -22.096 18.361 -13.776 0.002 0.097 -1.058 H10 KXW 46 KXW H11 H11 H 0 1 N N N -23.093 16.286 -15.304 1.749 -1.199 1.080 H11 KXW 47 KXW H12 H12 H 0 1 N N N -21.349 16.185 -15.725 0.011 -0.834 1.193 H12 KXW 48 KXW H13 H13 H 0 1 N N N -21.923 16.536 -12.808 1.270 -2.740 -0.830 H13 KXW 49 KXW H14 H14 H 0 1 N N N -22.191 17.464 -17.174 2.815 0.130 1.200 H14 KXW 50 KXW H15 H15 H 0 1 N N N -21.616 19.165 -17.230 3.032 1.896 1.191 H15 KXW 51 KXW H16 H16 H 0 1 N N N -23.719 19.918 -18.232 3.521 0.076 -1.208 H16 KXW 52 KXW H17 H17 H 0 1 N N N -24.477 18.309 -17.982 3.841 1.825 -1.120 H17 KXW 53 KXW H18 H18 H 0 1 N N N -23.205 17.295 -19.713 5.481 1.433 0.698 H18 KXW 54 KXW H19 H19 H 0 1 N N N -21.925 18.553 -19.646 5.161 -0.315 0.610 H19 KXW 55 KXW H20 H20 H 0 1 N N N -23.348 16.508 -21.254 7.185 0.182 1.377 H20 KXW 56 KXW H21 H21 H 0 1 N N N -24.053 15.397 -23.384 9.573 -0.280 1.873 H21 KXW 57 KXW H22 H22 H 0 1 N N N -25.184 16.768 -25.121 11.168 -0.481 -0.024 H22 KXW 58 KXW H23 H23 H 0 1 N N N -25.583 19.181 -24.723 10.347 -0.211 -2.326 H23 KXW 59 KXW H24 H24 H 0 1 N N N -19.532 28.077 -11.516 -8.413 -2.797 -0.640 H24 KXW 60 KXW H25 H25 H 0 1 N N N -19.402 27.484 -13.032 -7.006 -3.232 0.168 H25 KXW 61 KXW H27 H27 H 0 1 N N N -20.277 14.832 -12.785 -1.522 -2.054 -0.186 H27 KXW 62 KXW H28 H28 H 0 1 N N N -20.374 14.638 -14.404 -0.734 -1.823 -1.633 H28 KXW 63 KXW H30 H30 H 0 1 N N N -23.059 19.847 -20.929 5.887 0.587 -1.966 H30 KXW 64 KXW H31 H31 H 0 1 N N N -26.080 20.664 -12.365 -2.184 4.797 1.689 H31 KXW 65 KXW H32 H32 H 0 1 N N N -25.167 23.862 -12.588 -4.060 4.172 1.224 H32 KXW 66 KXW H33 H33 H 0 1 N N N -24.502 14.182 -13.347 1.455 -4.741 2.137 H33 KXW 67 # # 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 KXW C34 C35 DOUB Y N 1 KXW C34 C33 SING Y N 2 KXW C35 N36 SING Y N 3 KXW C33 C32 DOUB Y N 4 KXW N36 C31 DOUB Y N 5 KXW C32 C31 SING Y N 6 KXW C31 N30 SING N N 7 KXW N30 C29 SING N N 8 KXW C29 C28 SING N N 9 KXW C28 C27 SING N N 10 KXW C27 N19 SING N N 11 KXW N19 C18 SING N N 12 KXW N19 C20 SING N N 13 KXW C18 C17 SING N N 14 KXW C21 C20 SING N N 15 KXW C21 C22 SING N N 16 KXW C15 N14 DOUB Y N 17 KXW C15 N06 SING Y N 18 KXW C17 C02 SING N N 19 KXW C17 O16 SING N N 20 KXW N14 C13 SING Y N 21 KXW C02 C03 SING N N 22 KXW C02 O01 SING N N 23 KXW O25 C23 DOUB N N 24 KXW N26 C22 SING N N 25 KXW C22 C23 SING N N 26 KXW C23 O24 SING N N 27 KXW O16 C05 SING N N 28 KXW C03 C05 SING N N 29 KXW C03 O04 SING N N 30 KXW N06 C05 SING N N 31 KXW N06 C07 SING Y N 32 KXW C13 C07 DOUB Y N 33 KXW C13 C11 SING Y N 34 KXW N12 C11 SING N N 35 KXW C07 N08 SING Y N 36 KXW C11 N10 DOUB Y N 37 KXW N08 C09 DOUB Y N 38 KXW N10 C09 SING Y N 39 KXW C02 H1 SING N N 40 KXW C03 H2 SING N N 41 KXW C05 H3 SING N N 42 KXW C09 H4 SING N N 43 KXW C15 H5 SING N N 44 KXW C17 H6 SING N N 45 KXW C18 H7 SING N N 46 KXW C18 H8 SING N N 47 KXW C20 H9 SING N N 48 KXW C20 H10 SING N N 49 KXW C21 H11 SING N N 50 KXW C21 H12 SING N N 51 KXW C22 H13 SING N N 52 KXW C27 H14 SING N N 53 KXW C27 H15 SING N N 54 KXW C28 H16 SING N N 55 KXW C28 H17 SING N N 56 KXW C29 H18 SING N N 57 KXW C29 H19 SING N N 58 KXW C32 H20 SING N N 59 KXW C33 H21 SING N N 60 KXW C34 H22 SING N N 61 KXW C35 H23 SING N N 62 KXW N12 H24 SING N N 63 KXW N12 H25 SING N N 64 KXW N26 H27 SING N N 65 KXW N26 H28 SING N N 66 KXW N30 H30 SING N N 67 KXW O01 H31 SING N N 68 KXW O04 H32 SING N N 69 KXW O24 H33 SING N N 70 # # 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 KXW InChI InChI 1.03 "InChI=1S/C22H31N9O5/c23-13(22(34)35)5-9-30(8-3-7-26-15-4-1-2-6-25-15)10-14-17(32)18(33)21(36-14)31-12-29-16-19(24)27-11-28-20(16)31/h1-2,4,6,11-14,17-18,21,32-33H,3,5,7-10,23H2,(H,25,26)(H,34,35)(H2,24,27,28)/t13-,14+,17+,18+,21+/m0/s1" KXW InChIKey InChI 1.03 BVWHRNNLXISVCS-YWYKXHLWSA-N KXW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCN(CCCNc1ccccn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O" KXW SMILES CACTVS 3.385 "N[CH](CCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" KXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)NCCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" KXW SMILES "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)NCCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O" # _pdbx_chem_comp_identifier.comp_id KXW _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~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KXW "Create component" 2019-07-04 EBI KXW "Initial release" 2020-03-04 RCSB ##