data_LJN # _chem_comp.id LJN _chem_comp.name "[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N4 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-20 _chem_comp.pdbx_modified_date 2020-03-13 _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 352.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LJN _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 6SIU _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 LJN C18 C1 C 0 1 N N N -15.342 6.046 -51.281 -3.217 -0.385 0.251 C18 LJN 1 LJN C19 C2 C 0 1 N N R -14.794 6.454 -52.640 -2.095 -1.166 -0.435 C19 LJN 2 LJN C20 C3 C 0 1 N N S -15.892 6.891 -53.555 -1.887 -2.531 0.259 C20 LJN 3 LJN C21 C4 C 0 1 N N R -15.165 6.892 -54.844 -0.358 -2.744 0.218 C21 LJN 4 LJN C22 C5 C 0 1 N N R -14.294 5.688 -54.760 0.178 -1.483 -0.495 C22 LJN 5 LJN C29 C6 C 0 1 Y N N -16.151 2.947 -56.120 3.521 -0.492 0.360 C29 LJN 6 LJN C30 C7 C 0 1 Y N N -15.782 3.680 -54.893 2.612 -0.874 -0.568 C30 LJN 7 LJN C31 C8 C 0 1 N N N -17.087 1.723 -56.096 4.971 -0.161 0.118 C31 LJN 8 LJN C33 C9 C 0 1 N N N -16.191 -0.355 -54.978 6.337 1.817 -0.284 C33 LJN 9 LJN C56 C10 C 0 1 N N N -15.892 -1.319 -53.818 6.489 3.306 -0.463 C56 LJN 10 LJN N26 N1 N 0 1 Y N N -14.942 4.661 -55.497 1.450 -1.063 0.099 N26 LJN 11 LJN N27 N2 N 0 1 Y N N -14.797 4.583 -56.948 1.654 -0.810 1.344 N27 LJN 12 LJN N28 N3 N 0 1 Y N N -15.605 3.432 -57.360 2.877 -0.461 1.532 N28 LJN 13 LJN N32 N4 N 0 1 N N N -16.903 0.930 -54.836 5.119 1.287 -0.055 N32 LJN 14 LJN O15 O1 O 0 1 N N N -17.843 3.180 -50.715 -4.633 3.094 -1.096 O15 LJN 15 LJN O16 O2 O 0 1 N N N -17.315 4.917 -49.026 -5.880 1.242 0.081 O16 LJN 16 LJN O17 O3 O 0 1 N N N -16.573 5.337 -51.447 -3.447 0.837 -0.453 O17 LJN 17 LJN O23 O4 O 0 1 N N N -14.208 5.363 -53.342 -0.835 -0.476 -0.280 O23 LJN 18 LJN O24 O5 O 0 1 N N N -16.324 8.198 -53.238 -2.557 -3.566 -0.464 O24 LJN 19 LJN O25 O6 O 0 1 N N N -14.375 8.067 -54.906 -0.034 -3.918 -0.530 O25 LJN 20 LJN O35 O7 O 0 1 N N N -15.811 -0.665 -56.044 7.310 1.096 -0.347 O35 LJN 21 LJN P14 P1 P 0 1 N N N -16.819 4.187 -50.262 -4.562 1.909 -0.008 P14 LJN 22 LJN H1 H1 H 0 1 N N N -14.613 5.398 -50.773 -4.129 -0.983 0.249 H1 LJN 23 LJN H2 H2 H 0 1 N N N -15.518 6.946 -50.673 -2.931 -0.164 1.279 H2 LJN 24 LJN H3 H3 H 0 1 N N N -14.069 7.271 -52.512 -2.322 -1.308 -1.491 H3 LJN 25 LJN H4 H4 H 0 1 N N N -16.718 6.165 -53.560 -2.243 -2.494 1.289 H4 LJN 26 LJN H5 H5 H 0 1 N N N -15.861 6.816 -55.692 0.045 -2.811 1.229 H5 LJN 27 LJN H6 H6 H 0 1 N N N -13.298 5.908 -55.171 0.301 -1.673 -1.561 H6 LJN 28 LJN H7 H7 H 0 1 N N N -16.061 3.523 -53.862 2.781 -1.001 -1.627 H7 LJN 29 LJN H8 H8 H 0 1 N N N -18.130 2.067 -56.156 5.565 -0.487 0.972 H8 LJN 30 LJN H9 H9 H 0 1 N N N -16.862 1.081 -56.961 5.316 -0.671 -0.781 H9 LJN 31 LJN H10 H10 H 0 1 N N N -15.340 -2.191 -54.198 6.144 3.816 0.437 H10 LJN 32 LJN H11 H11 H 0 1 N N N -15.285 -0.803 -53.060 7.538 3.545 -0.637 H11 LJN 33 LJN H12 H12 H 0 1 N N N -16.838 -1.653 -53.366 5.895 3.632 -1.316 H12 LJN 34 LJN H13 H13 H 0 1 N N N -17.243 1.253 -53.953 4.341 1.863 -0.005 H13 LJN 35 LJN H14 H14 H 0 1 N N N -18.593 3.207 -50.133 -5.285 3.777 -0.892 H14 LJN 36 LJN H16 H16 H 0 1 N N N -16.789 8.186 -52.410 -2.460 -4.445 -0.072 H16 LJN 37 LJN H17 H17 H 0 1 N N N -14.942 8.828 -54.959 -0.347 -4.740 -0.128 H17 LJN 38 LJN O1 O8 O 0 1 N N N -12.040 6.349 -48.642 -4.174 2.523 1.429 O1 LJN 39 LJN H15 H15 H 0 1 N N N -11.747 5.914 -47.850 -3.319 2.976 1.445 H15 LJN 40 # # 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 LJN N28 N27 DOUB Y N 1 LJN N28 C29 SING Y N 2 LJN N27 N26 SING Y N 3 LJN C29 C31 SING N N 4 LJN C29 C30 DOUB Y N 5 LJN C31 N32 SING N N 6 LJN O35 C33 DOUB N N 7 LJN N26 C30 SING Y N 8 LJN N26 C22 SING N N 9 LJN C33 N32 SING N N 10 LJN C33 C56 SING N N 11 LJN O25 C21 SING N N 12 LJN C21 C22 SING N N 13 LJN C21 C20 SING N N 14 LJN C22 O23 SING N N 15 LJN C20 O24 SING N N 16 LJN C20 C19 SING N N 17 LJN O23 C19 SING N N 18 LJN C19 C18 SING N N 19 LJN O17 C18 SING N N 20 LJN O17 P14 SING N N 21 LJN O15 P14 SING N N 22 LJN P14 O16 DOUB N N 23 LJN C18 H1 SING N N 24 LJN C18 H2 SING N N 25 LJN C19 H3 SING N N 26 LJN C20 H4 SING N N 27 LJN C21 H5 SING N N 28 LJN C22 H6 SING N N 29 LJN C30 H7 SING N N 30 LJN C31 H8 SING N N 31 LJN C31 H9 SING N N 32 LJN C56 H10 SING N N 33 LJN C56 H11 SING N N 34 LJN C56 H12 SING N N 35 LJN N32 H13 SING N N 36 LJN O15 H14 SING N N 37 LJN O24 H16 SING N N 38 LJN O25 H17 SING N N 39 LJN P14 O1 SING N N 40 LJN O1 H15 SING N N 41 # # 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 LJN InChI InChI 1.03 "InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1" LJN InChIKey InChI 1.03 WKSDLIPBAPRDGN-ZYUZMQFOSA-N LJN SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" LJN SMILES CACTVS 3.385 "CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" LJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1cn(nn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" LJN SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1cn(nn1)C2C(C(C(O2)COP(=O)(O)O)O)O" # _pdbx_chem_comp_identifier.comp_id LJN _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-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 LJN "Create component" 2019-08-20 EBI LJN "Initial release" 2020-03-18 RCSB ##