data_50L # _chem_comp.id 50L _chem_comp.name "(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one" _chem_comp.type "RNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N5 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _chem_comp.pdbx_modified_date 2024-04-25 _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 363.221 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50L _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 5C7W _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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 50L P1 P P 0 1 N N N N N N 11.238 -14.739 23.599 -4.898 1.204 -0.234 P1 50L 1 50L N1 N9 N 0 1 N N N N N N 6.886 -11.896 25.171 1.653 -0.123 0.522 N1 50L 2 50L C1 C8 C 0 1 N N N N N N 7.135 -12.886 24.313 1.642 0.406 1.799 C1 50L 3 50L C2 C6 C 0 1 N N N N N N 3.761 -13.289 24.995 4.795 1.349 0.531 C2 50L 4 50L O1 O6 O 0 1 N N N N N N 3.262 -14.246 24.403 5.449 1.994 1.334 O1 50L 5 50L N2 N1 N 0 1 N N N N N N 2.996 -12.542 25.794 5.295 1.072 -0.673 N2 50L 6 50L C3 C2 C 0 1 N N N N N N 3.517 -11.497 26.446 4.586 0.369 -1.550 C3 50L 7 50L N3 N2 N 0 1 N N N N N N 2.693 -10.796 27.229 5.117 0.091 -2.789 N3 50L 8 50L N4 N3 N 0 1 N N N N N N 4.828 -11.178 26.310 3.367 -0.071 -1.242 N4 50L 9 50L C4 C4 C 0 1 N N N N N N 5.602 -11.923 25.505 2.845 0.191 -0.051 C4 50L 10 50L C5 "C5'" C 0 1 N N N N N N 11.123 -12.307 24.579 -3.036 -0.623 0.342 C5 50L 11 50L O2 "O5'" O 0 1 N N N N N N 10.598 -13.626 24.545 -3.519 0.421 -0.506 O2 50L 12 50L C6 "C4'" C 0 1 N N R N N N 10.216 -11.381 25.345 -1.706 -1.149 -0.202 C6 50L 13 50L O3 "O4'" O 0 1 N N N N N N 9.003 -11.119 24.604 -0.669 -0.157 -0.038 O3 50L 14 50L C7 "C3'" C 0 1 N N S N N N 9.708 -11.925 26.657 -1.228 -2.361 0.627 C7 50L 15 50L O4 "O3'" O 0 1 N N N N N N 10.695 -11.850 27.655 -1.565 -3.583 -0.032 O4 50L 16 50L C8 "C2'" C 0 1 N N R N N N 8.499 -11.042 26.919 0.306 -2.188 0.694 C8 50L 17 50L O5 "O2'" O 0 1 N N N N N N 8.926 -9.742 27.301 0.963 -3.298 0.079 O5 50L 18 50L C9 "C1'" C 0 1 N N R N N N 7.932 -10.928 25.510 0.573 -0.892 -0.102 C9 50L 19 50L N5 N5 N 0 1 N N N N N N 5.052 -12.962 24.875 3.563 0.911 0.857 N5 50L 20 50L C10 C7 C 0 1 N N N N N N 6.000 -13.560 24.142 2.799 1.029 2.004 C10 50L 21 50L O6 OP1 O 0 1 N N N N N N 12.627 -15.012 24.050 -4.882 1.772 1.133 O6 50L 22 50L O7 OP2 O 0 1 N N N N N N 10.286 -15.871 23.479 -5.060 2.394 -1.307 O7 50L 23 50L H1 H1 H 0 1 N N N N N N 8.083 -13.101 23.843 0.832 0.327 2.509 H1 50L 24 50L H2 H2 H 0 1 N N N N N N 1.732 -11.061 27.308 6.005 0.408 -3.019 H2 50L 25 50L H3 H3 H 0 1 N N N N N N 3.037 -10.006 27.737 4.604 -0.421 -3.433 H3 50L 26 50L H5 H5 H 0 1 N N N N N N 12.110 -12.326 25.064 -2.888 -0.234 1.349 H5 50L 27 50L H6 H6 H 0 1 N N N N N N 11.228 -11.936 23.549 -3.764 -1.435 0.370 H6 50L 28 50L H7 H7 H 0 1 N N N N N N 10.747 -10.437 25.533 -1.809 -1.424 -1.252 H7 50L 29 50L H8 H8 H 0 1 N N N N N N 9.373 -12.963 26.516 -1.659 -2.334 1.628 H8 50L 30 50L H9 H9 H 0 1 N N N N N N 10.350 -12.198 28.469 -1.288 -4.378 0.445 H9 50L 31 50L H10 H10 H 0 1 N N N N N N 7.787 -11.504 27.620 0.633 -2.078 1.728 H10 50L 32 50L H11 H11 H 0 1 N N N N N N 9.288 -9.772 28.179 0.780 -4.148 0.503 H11 50L 33 50L H12 H12 H 0 1 N N N N N N 7.527 -9.913 25.388 0.823 -1.125 -1.137 H12 50L 34 50L H13 H13 H 0 1 N N N N N N 5.867 -14.434 23.522 3.090 1.543 2.908 H13 50L 35 50L H15 HOP2 H 0 1 N N N N N N 10.722 -16.679 23.724 -5.871 2.910 -1.203 H15 50L 36 50L O8 OP3 O 0 1 N Y N N N N 11.307 -14.018 22.162 -6.134 0.182 -0.376 O8 50L 37 50L H17 HOP3 H 0 1 N N N N N N 12.215 -13.917 21.901 -6.206 -0.229 -1.249 H17 50L 38 # 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 50L O7 P1 SING N N 1 50L P1 O6 DOUB N N 2 50L P1 O2 SING N N 3 50L C10 C1 DOUB N N 4 50L C10 N5 SING N N 5 50L C1 N1 SING N N 6 50L O1 C2 DOUB N N 7 50L O2 C5 SING N N 8 50L C5 C6 SING N N 9 50L O3 C6 SING N N 10 50L O3 C9 SING N N 11 50L N5 C2 SING N N 12 50L N5 C4 SING N N 13 50L C2 N2 SING N N 14 50L N1 C4 SING N N 15 50L N1 C9 SING N N 16 50L C6 C7 SING N N 17 50L C4 N4 DOUB N N 18 50L C9 C8 SING N N 19 50L N2 C3 DOUB N N 20 50L N4 C3 SING N N 21 50L C3 N3 SING N N 22 50L C7 C8 SING N N 23 50L C7 O4 SING N N 24 50L C8 O5 SING N N 25 50L C1 H1 SING N N 26 50L N3 H2 SING N N 27 50L N3 H3 SING N N 28 50L C5 H5 SING N N 29 50L C5 H6 SING N N 30 50L C6 H7 SING N N 31 50L C7 H8 SING N N 32 50L O4 H9 SING N N 33 50L C8 H10 SING N N 34 50L O5 H11 SING N N 35 50L C9 H12 SING N N 36 50L C10 H13 SING N N 37 50L O7 H15 SING N N 38 50L P1 O8 SING N N 39 50L O8 H17 SING N N 40 # 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 50L SMILES ACDLabs 12.01 "O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O" 50L InChI InChI 1.06 "InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1" 50L InChIKey InChI 1.06 PHYKWIBWRMBPJM-DBRKOABJSA-N 50L SMILES_CANONICAL CACTVS 3.385 "NC1=NC(=O)N2C=CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1" 50L SMILES CACTVS 3.385 "NC1=NC(=O)N2C=CN([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C2=N1" 50L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CN2C(=NC(=NC2=O)N)N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O" 50L SMILES "OpenEye OEToolkits" 2.0.7 "C1=CN2C(=NC(=NC2=O)N)N1C3C(C(C(O3)COP(=O)(O)O)O)O" # 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 50L "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one" 50L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-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 50L "Create component" 2015-07-08 RCSB 50L "Initial release" 2015-08-12 RCSB 50L "Other modification" 2024-04-25 RCSB #