data_ZXW # _chem_comp.id ZXW _chem_comp.name "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H24 N7 O14 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 651.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZXW _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 6BUU _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 ZXW N N N 0 1 N N N Y Y N -36.458 4.161 26.532 11.027 2.317 1.092 N ZXW 1 ZXW CA CA C 0 1 N N S Y N N -35.807 5.348 27.047 10.463 2.187 -0.258 CA ZXW 2 ZXW CB CB C 0 1 N N N N N N -34.474 5.639 26.388 8.936 2.170 -0.174 CB ZXW 3 ZXW O2A O2A O 0 1 N N N N N N -35.168 1.766 16.459 -1.241 -2.714 -2.175 O2A ZXW 4 ZXW PA PA P 0 1 N N N N N N -33.944 1.405 17.106 -1.031 -2.761 -0.711 PA ZXW 5 ZXW O1A O1A O 0 1 N N N N N N -32.942 2.257 16.523 -0.837 -4.290 -0.246 O1A ZXW 6 ZXW O3A O3A O 0 1 N N N N N N -33.680 1.914 18.595 0.283 -1.913 -0.330 O3A ZXW 7 ZXW PB PB P 0 1 N N N N N N -34.837 2.030 19.664 1.736 -1.740 -1.001 PB ZXW 8 ZXW O1B O1B O 0 1 N N N N N N -35.540 0.735 19.837 2.205 -3.049 -1.506 O1B ZXW 9 ZXW O2B O2B O 0 1 N N N N N N -34.241 2.430 20.905 1.641 -0.696 -2.223 O2B ZXW 10 ZXW O3B O3B O 0 1 N N N N N N -35.606 3.328 19.303 2.773 -1.185 0.099 O3B ZXW 11 ZXW PG PG P 0 1 N N N N N N -36.621 3.642 20.427 4.378 -1.090 0.175 PG ZXW 12 ZXW O1G O1G O 0 1 N N N N N N -37.865 4.222 19.851 4.958 -2.448 0.080 O1G ZXW 13 ZXW O3G O3G O 0 1 N N N N N N -37.024 2.368 21.091 4.920 -0.189 -1.044 O3G ZXW 14 ZXW S2G S2G S 0 1 N N N N N N -36.106 4.587 22.129 4.947 -0.206 2.016 S2G ZXW 15 ZXW C32 C32 C 0 1 N N N N N N -34.503 4.436 22.832 6.758 -0.186 1.916 C32 ZXW 16 ZXW C33 C33 C 0 1 N N N N N N -34.571 5.345 24.040 7.197 0.905 0.974 C33 ZXW 17 ZXW O35 O35 O 0 1 N N N N N N -34.960 6.479 23.940 6.370 1.601 0.424 O35 ZXW 18 ZXW N34 N34 N 0 1 N N N N N N -34.228 4.872 25.200 8.509 1.109 0.742 N34 ZXW 19 ZXW "O5'" "O5'" O 0 1 N N N N N N -33.621 -0.116 16.874 -2.312 -2.132 0.035 "O5'" ZXW 20 ZXW "C5'" "C5'" C 0 1 N N N N N N -34.582 -1.130 16.714 -3.645 -2.597 -0.181 "C5'" ZXW 21 ZXW "C4'" "C4'" C 0 1 N N R N N N -33.959 -2.502 16.906 -4.615 -1.786 0.681 "C4'" ZXW 22 ZXW "O4'" "O4'" O 0 1 N N N N N N -32.846 -2.767 16.096 -4.711 -0.431 0.190 "O4'" ZXW 23 ZXW "C1'" "C1'" C 0 1 N N R N N N -31.916 -3.542 16.775 -5.957 0.077 0.716 "C1'" ZXW 24 ZXW "C2'" "C2'" C 0 1 N N R N N N -32.231 -3.469 18.235 -6.950 -1.099 0.582 "C2'" ZXW 25 ZXW "O2'" "O2'" O 0 1 N N N N N N -32.316 -4.766 18.773 -7.833 -1.139 1.705 "O2'" ZXW 26 ZXW "C3'" "C3'" C 0 1 N N S N N N -33.512 -2.690 18.317 -6.047 -2.352 0.558 "C3'" ZXW 27 ZXW "O3'" "O3'" O 0 1 N N N N N N -34.553 -3.382 18.964 -6.344 -3.205 1.666 "O3'" ZXW 28 ZXW N9 N9 N 0 1 Y N N N N N -30.599 -2.996 16.511 -6.414 1.223 -0.074 N9 ZXW 29 ZXW C8 C8 C 0 1 Y N N N N N -30.197 -1.761 16.655 -6.078 1.498 -1.366 C8 ZXW 30 ZXW N7 N7 N 0 1 Y N N N N N -28.933 -1.620 16.293 -6.664 2.593 -1.754 N7 ZXW 31 ZXW C5 C5 C 0 1 Y N N N N N -28.500 -2.800 15.901 -7.411 3.089 -0.739 C5 ZXW 32 ZXW C6 C6 C 0 1 Y N N N N N -27.257 -3.382 15.380 -8.241 4.212 -0.580 C6 ZXW 33 ZXW N6 N6 N 0 1 N N N N N N -26.163 -2.674 15.207 -8.425 5.109 -1.617 N6 ZXW 34 ZXW N1 N1 N 0 1 Y N N N N N -27.246 -4.665 15.114 -8.846 4.391 0.590 N1 ZXW 35 ZXW C2 C2 C 0 1 Y N N N N N -28.319 -5.423 15.263 -8.677 3.540 1.585 C2 ZXW 36 ZXW N3 N3 N 0 1 Y N N N N N -29.468 -4.979 15.711 -7.909 2.476 1.482 N3 ZXW 37 ZXW C4 C4 C 0 1 Y N N N N N -29.617 -3.703 16.041 -7.264 2.213 0.350 C4 ZXW 38 ZXW C C C 0 1 N N N Y N Y -36.704 6.552 26.825 10.907 3.354 -1.102 C ZXW 39 ZXW O O O 0 1 N N N Y N Y -37.734 6.433 26.251 11.619 4.206 -0.628 O ZXW 40 ZXW H H1 H 0 1 N N N Y Y N -37.328 4.025 27.006 10.718 3.171 1.532 H1 ZXW 41 ZXW H2 H2 H 0 1 N Y N Y Y N -36.626 4.271 25.552 10.797 1.514 1.659 H2 ZXW 42 ZXW HA H4 H 0 1 N N N Y N N -35.642 5.232 28.128 10.813 1.258 -0.710 H4 ZXW 43 ZXW H5 H5 H 0 1 N N N N N N -33.675 5.420 27.112 8.581 3.132 0.195 H5 ZXW 44 ZXW H6 H6 H 0 1 N N N N N N -34.446 6.706 26.122 8.519 1.984 -1.164 H6 ZXW 45 ZXW H7 H7 H 0 1 N N N N N N -33.345 2.824 15.876 -0.694 -4.397 0.704 H7 ZXW 46 ZXW H8 H8 H 0 1 N N N N N N -34.426 1.778 21.570 1.339 0.186 -1.965 H8 ZXW 47 ZXW H9 H9 H 0 1 N N N N N N -37.959 2.238 20.987 4.581 0.717 -1.045 H9 ZXW 48 ZXW H10 H10 H 0 1 N N N N N N -34.299 3.397 23.131 7.175 -0.000 2.906 H10 ZXW 49 ZXW H11 H11 H 0 1 N N N N N N -33.729 4.774 22.127 7.113 -1.148 1.547 H11 ZXW 50 ZXW H12 H12 H 0 1 N N N N N N -33.793 3.974 25.265 9.171 0.552 1.182 H12 ZXW 51 ZXW H13 H13 H 0 1 N N N N N N -35.381 -0.990 17.457 -3.906 -2.476 -1.233 H13 ZXW 52 ZXW H14 H14 H 0 1 N N N N N N -35.008 -1.066 15.702 -3.711 -3.651 0.091 H14 ZXW 53 ZXW H15 H15 H 0 1 N N N N N N -34.738 -3.250 16.698 -4.292 -1.792 1.722 H15 ZXW 54 ZXW H16 H16 H 0 1 N N N N N N -31.962 -4.590 16.444 -5.840 0.358 1.762 H16 ZXW 55 ZXW H17 H17 H 0 1 N N N N N N -31.438 -2.900 18.742 -7.515 -1.018 -0.347 H17 ZXW 56 ZXW H18 H18 H 0 1 N N N N N N -32.516 -4.712 19.700 -8.478 -1.859 1.672 H18 ZXW 57 ZXW H19 H19 H 0 1 N N N N N N -33.328 -1.713 18.788 -6.165 -2.891 -0.382 H19 ZXW 58 ZXW H20 H20 H 0 1 N N N N N N -34.319 -3.529 19.873 -7.232 -3.588 1.640 H20 ZXW 59 ZXW H21 H21 H 0 1 N N N N N N -30.818 -0.958 17.023 -5.422 0.896 -1.977 H21 ZXW 60 ZXW H22 H22 H 0 1 N N N N N N -25.431 -3.267 14.873 -7.978 4.967 -2.466 H22 ZXW 61 ZXW H23 H23 H 0 1 N N N N N N -26.337 -1.950 14.539 -9.000 5.880 -1.495 H23 ZXW 62 ZXW H24 H24 H 0 1 N N N N N N -28.244 -6.468 15.001 -9.187 3.724 2.519 H24 ZXW 63 ZXW H25 H25 H 0 1 N N N Y N Y -36.402 7.522 27.192 10.588 3.428 -2.132 H25 ZXW 64 # 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 ZXW N1 C2 DOUB Y N 1 ZXW N1 C6 SING Y N 2 ZXW N6 C6 SING N N 3 ZXW C2 N3 SING Y N 4 ZXW C6 C5 DOUB Y N 5 ZXW N3 C4 DOUB Y N 6 ZXW C5 C4 SING Y N 7 ZXW C5 N7 SING Y N 8 ZXW C4 N9 SING Y N 9 ZXW "O4'" "C1'" SING N N 10 ZXW "O4'" "C4'" SING N N 11 ZXW N7 C8 DOUB Y N 12 ZXW O2A PA DOUB N N 13 ZXW N9 C8 SING Y N 14 ZXW N9 "C1'" SING N N 15 ZXW O1A PA SING N N 16 ZXW "C5'" "O5'" SING N N 17 ZXW "C5'" "C4'" SING N N 18 ZXW "C1'" "C2'" SING N N 19 ZXW "O5'" PA SING N N 20 ZXW "C4'" "C3'" SING N N 21 ZXW PA O3A SING N N 22 ZXW "C2'" "C3'" SING N N 23 ZXW "C2'" "O2'" SING N N 24 ZXW "C3'" "O3'" SING N N 25 ZXW O3A PB SING N N 26 ZXW O3B PB SING N N 27 ZXW O3B PG SING N N 28 ZXW PB O1B DOUB N N 29 ZXW PB O2B SING N N 30 ZXW O1G PG DOUB N N 31 ZXW PG O3G SING N N 32 ZXW PG S2G SING N N 33 ZXW S2G C32 SING N N 34 ZXW C32 C33 SING N N 35 ZXW O35 C33 DOUB N N 36 ZXW C33 N34 SING N N 37 ZXW N34 CB SING N N 38 ZXW O C DOUB N N 39 ZXW CB CA SING N N 40 ZXW N CA SING N N 41 ZXW C CA SING N N 42 ZXW N H SING N N 43 ZXW N H2 SING N N 44 ZXW CA HA SING N N 45 ZXW CB H5 SING N N 46 ZXW CB H6 SING N N 47 ZXW O1A H7 SING N N 48 ZXW O2B H8 SING N N 49 ZXW O3G H9 SING N N 50 ZXW C32 H10 SING N N 51 ZXW C32 H11 SING N N 52 ZXW N34 H12 SING N N 53 ZXW "C5'" H13 SING N N 54 ZXW "C5'" H14 SING N N 55 ZXW "C4'" H15 SING N N 56 ZXW "C1'" H16 SING N N 57 ZXW "C2'" H17 SING N N 58 ZXW "O2'" H18 SING N N 59 ZXW "C3'" H19 SING N N 60 ZXW "O3'" H20 SING N N 61 ZXW C8 H21 SING N N 62 ZXW N6 H22 SING N N 63 ZXW N6 H23 SING N N 64 ZXW C2 H24 SING N N 65 ZXW C H25 SING N N 66 # 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 ZXW SMILES ACDLabs 12.01 "NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O" ZXW InChI InChI 1.03 "InChI=1S/C15H24N7O14P3S/c16-7(2-23)1-18-9(24)4-40-39(31,32)36-38(29,30)35-37(27,28)33-3-8-11(25)12(26)15(34-8)22-6-21-10-13(17)19-5-20-14(10)22/h2,5-8,11-12,15,25-26H,1,3-4,16H2,(H,18,24)(H,27,28)(H,29,30)(H,31,32)(H2,17,19,20)/t7-,8+,11+,12+,15+/m0/s1" ZXW InChIKey InChI 1.03 LDUAGFDAGQTXOA-SBZSCLMQSA-N ZXW SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O" ZXW SMILES CACTVS 3.385 "N[CH](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O" ZXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NC[C@@H](C=O)N)O)O)N" ZXW SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)NCC(C=O)N)O)O)N" # 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 ZXW "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine" ZXW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-[2-[[(2~{S})-2-azanyl-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]sulfanyl-phosphinic 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 ZXW "Create component" 2018-01-18 RCSB ZXW "Modify model coordinates code" 2018-07-30 RCSB ZXW "Initial release" 2018-08-22 RCSB ZXW "Modify backbone" 2023-11-03 PDBE #