data_7D4 # _chem_comp.id 7D4 _chem_comp.name "[[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O12 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "oxetanocin A triphosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _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 491.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D4 _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 5TK7 _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 7D4 C01 C1 C 0 1 Y N N -8.414 -17.196 -15.687 8.019 1.245 0.741 C01 7D4 1 7D4 N02 N1 N 0 1 Y N N -7.588 -17.770 -16.548 6.705 1.217 0.821 N02 7D4 2 7D4 C03 C2 C 0 1 Y N N -6.651 -18.696 -16.118 6.041 0.079 0.645 C03 7D4 3 7D4 C04 C3 C 0 1 Y N N -6.591 -19.002 -14.749 6.760 -1.097 0.373 C04 7D4 4 7D4 C05 C4 C 0 1 Y N N -7.503 -18.345 -13.869 8.161 -1.015 0.298 C05 7D4 5 7D4 N06 N2 N 0 1 Y N N -8.393 -17.456 -14.382 8.738 0.167 0.488 N06 7D4 6 7D4 N07 N3 N 0 1 N N N -7.492 -18.617 -12.497 8.923 -2.140 0.033 N07 7D4 7 7D4 N08 N4 N 0 1 Y N N -5.590 -19.923 -14.595 5.856 -2.096 0.239 N08 7D4 8 7D4 C09 C5 C 0 1 Y N N -5.056 -20.173 -15.801 4.656 -1.620 0.408 C09 7D4 9 7D4 N10 N5 N 0 1 Y N N -5.669 -19.450 -16.742 4.718 -0.282 0.661 N10 7D4 10 7D4 C11 C6 C 0 1 N N R -5.374 -19.465 -18.112 3.579 0.607 0.906 C11 7D4 11 7D4 C12 C7 C 0 1 N N R -3.944 -19.475 -18.469 3.047 1.301 -0.362 C12 7D4 12 7D4 C13 C8 C 0 1 N N S -4.127 -20.645 -19.211 1.644 0.967 0.180 C13 7D4 13 7D4 O14 O1 O 0 1 N N N -5.489 -20.745 -18.677 2.306 -0.070 0.936 O14 7D4 14 7D4 C15 C9 C 0 1 N N N -3.242 -21.810 -18.810 0.678 0.437 -0.882 C15 7D4 15 7D4 O16 O2 O 0 1 N N N -3.410 -22.108 -17.465 -0.590 0.170 -0.281 O16 7D4 16 7D4 P17 P1 P 0 1 N N N -3.010 -23.525 -16.877 -1.849 -0.400 -1.107 P17 7D4 17 7D4 O18 O3 O 0 1 N N N -2.717 -23.401 -15.432 -1.514 -1.881 -1.642 O18 7D4 18 7D4 O19 O4 O 0 1 N N N -1.807 -24.063 -17.574 -2.128 0.488 -2.257 O19 7D4 19 7D4 O20 O5 O 0 1 N N N -4.270 -24.543 -17.056 -3.140 -0.456 -0.147 O20 7D4 20 7D4 P21 P2 P 0 1 N N N -4.303 -25.955 -17.832 -4.720 -0.622 -0.406 P21 7D4 21 7D4 O22 O6 O 0 1 N N N -3.005 -26.690 -17.592 -5.110 0.163 -1.599 O22 7D4 22 7D4 O23 O7 O 0 1 N N N -5.464 -26.795 -17.241 -5.064 -2.176 -0.651 O23 7D4 23 7D4 O24 O8 O 0 1 N N N -4.554 -25.681 -19.438 -5.534 -0.089 0.877 O24 7D4 24 7D4 P25 P3 P 0 1 N N N -3.669 -26.154 -20.631 -7.073 0.303 1.142 P25 7D4 25 7D4 O26 O9 O 0 1 N N N -4.190 -25.587 -21.988 -7.953 -0.730 0.553 O26 7D4 26 7D4 O27 O10 O 0 1 N N N -2.238 -25.662 -20.441 -7.338 0.394 2.727 O27 7D4 27 7D4 O28 O11 O 0 1 N N N -3.693 -27.712 -20.719 -7.389 1.728 0.462 O28 7D4 28 7D4 C29 C10 C 0 1 N N N -3.509 -18.284 -19.374 3.349 2.800 -0.418 C29 7D4 29 7D4 O30 O12 O 0 1 N N N -4.360 -18.150 -20.457 2.921 3.325 -1.676 O30 7D4 30 7D4 H1 H1 H 0 1 N N N -9.137 -16.485 -16.060 8.528 2.187 0.885 H1 7D4 31 7D4 H2 H2 H 0 1 N N N -8.199 -18.075 -12.044 8.490 -2.998 -0.104 H2 7D4 32 7D4 H3 H3 H 0 1 N N N -7.671 -19.590 -12.349 9.889 -2.071 -0.015 H3 7D4 33 7D4 H4 H4 H 0 1 N N N -4.245 -20.862 -15.985 3.747 -2.200 0.356 H4 7D4 34 7D4 H5 H5 H 0 1 N N N -5.927 -18.700 -18.676 3.739 1.283 1.745 H5 7D4 35 7D4 H6 H6 H 0 1 N N N -3.283 -19.588 -17.597 3.297 0.781 -1.287 H6 7D4 36 7D4 H7 H7 H 0 1 N N N -4.114 -20.482 -20.299 1.211 1.754 0.796 H7 7D4 37 7D4 H8 H8 H 0 1 N N N -3.509 -22.691 -19.412 0.558 1.183 -1.668 H8 7D4 38 7D4 H9 H9 H 0 1 N N N -2.190 -21.545 -18.993 1.078 -0.481 -1.311 H9 7D4 39 7D4 H10 H10 H 0 1 N N N -1.828 -23.690 -15.263 -1.320 -2.518 -0.941 H10 7D4 40 7D4 H11 H11 H 0 1 N N N -5.116 -27.590 -16.855 -4.834 -2.751 0.092 H11 7D4 41 7D4 H12 H12 H 0 1 N N N -1.986 -25.126 -21.184 -8.247 0.627 2.961 H12 7D4 42 7D4 H13 H13 H 0 1 N N N -4.017 -27.976 -21.572 -6.847 2.454 0.800 H13 7D4 43 7D4 H14 H14 H 0 1 N N N -2.487 -18.464 -19.739 2.819 3.308 0.387 H14 7D4 44 7D4 H15 H15 H 0 1 N N N -3.529 -17.356 -18.783 4.422 2.959 -0.304 H15 7D4 45 7D4 H16 H16 H 0 1 N N N -4.077 -17.419 -20.994 3.082 4.273 -1.782 H16 7D4 46 # # 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 7D4 O26 P25 DOUB N N 1 7D4 O28 P25 SING N N 2 7D4 P25 O27 SING N N 3 7D4 P25 O24 SING N N 4 7D4 O30 C29 SING N N 5 7D4 O24 P21 SING N N 6 7D4 C29 C12 SING N N 7 7D4 C13 C15 SING N N 8 7D4 C13 O14 SING N N 9 7D4 C13 C12 SING N N 10 7D4 C15 O16 SING N N 11 7D4 O14 C11 SING N N 12 7D4 C12 C11 SING N N 13 7D4 C11 N10 SING N N 14 7D4 P21 O22 DOUB N N 15 7D4 P21 O23 SING N N 16 7D4 P21 O20 SING N N 17 7D4 O19 P17 DOUB N N 18 7D4 O16 P17 SING N N 19 7D4 O20 P17 SING N N 20 7D4 P17 O18 SING N N 21 7D4 N10 C03 SING Y N 22 7D4 N10 C09 SING Y N 23 7D4 N02 C03 DOUB Y N 24 7D4 N02 C01 SING Y N 25 7D4 C03 C04 SING Y N 26 7D4 C09 N08 DOUB Y N 27 7D4 C01 N06 DOUB Y N 28 7D4 C04 N08 SING Y N 29 7D4 C04 C05 DOUB Y N 30 7D4 N06 C05 SING Y N 31 7D4 C05 N07 SING N N 32 7D4 C01 H1 SING N N 33 7D4 N07 H2 SING N N 34 7D4 N07 H3 SING N N 35 7D4 C09 H4 SING N N 36 7D4 C11 H5 SING N N 37 7D4 C12 H6 SING N N 38 7D4 C13 H7 SING N N 39 7D4 C15 H8 SING N N 40 7D4 C15 H9 SING N N 41 7D4 O18 H10 SING N N 42 7D4 O23 H11 SING N N 43 7D4 O27 H12 SING N N 44 7D4 O28 H13 SING N N 45 7D4 C29 H14 SING N N 46 7D4 C29 H15 SING N N 47 7D4 O30 H16 SING N N 48 # # 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 7D4 InChI InChI 1.03 "InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1" 7D4 InChIKey InChI 1.03 QPXUYEBFFPGHRP-OXOINMOOSA-N 7D4 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]3CO" 7D4 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3CO" 7D4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N" 7D4 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CO)N" # _pdbx_chem_comp_identifier.comp_id 7D4 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono 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 7D4 "Create component" 2016-10-07 RCSB 7D4 "Initial release" 2016-11-16 RCSB 7D4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7D4 _pdbx_chem_comp_synonyms.name "oxetanocin A triphosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##