data_DJ2 # _chem_comp.id DJ2 _chem_comp.name "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-17 _chem_comp.pdbx_modified_date 2019-01-25 _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 282.256 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJ2 _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 6FI3 _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 DJ2 C4 C1 C 0 1 Y N N -16.139 13.614 41.404 1.941 -0.115 -0.273 C4 DJ2 1 DJ2 C5 C2 C 0 1 Y N N -15.784 12.439 40.851 2.767 0.943 0.144 C5 DJ2 2 DJ2 C6 C3 C 0 1 Y N N -16.713 11.459 40.758 4.159 0.758 0.093 C6 DJ2 3 DJ2 C8 C4 C 0 1 Y N N -14.134 13.729 40.820 0.713 1.600 0.368 C8 DJ2 4 DJ2 N1 N1 N 0 1 Y N N -17.895 11.708 41.228 4.628 -0.405 -0.347 N1 DJ2 5 DJ2 N3 N2 N 0 1 Y N N -17.357 13.788 41.847 2.502 -1.243 -0.698 N3 DJ2 6 DJ2 "C1'" C5 C 0 1 N N R -15.071 15.765 41.921 -0.566 -0.427 -0.420 "C1'" DJ2 7 DJ2 C2 C6 C 0 1 Y N N -18.200 12.834 41.756 3.812 -1.371 -0.729 C2 DJ2 8 DJ2 "C2'" C7 C 0 1 N N R -14.144 15.906 43.135 -0.970 -1.320 0.781 "C2'" DJ2 9 DJ2 "C3'" C8 C 0 1 N N S -13.883 17.398 43.064 -2.490 -1.502 0.553 "C3'" DJ2 10 DJ2 "C4'" C9 C 0 1 N N R -14.078 17.747 41.607 -2.879 -0.324 -0.361 "C4'" DJ2 11 DJ2 "C5'" C10 C 0 1 N N N -12.749 18.004 41.016 -3.956 0.526 0.316 "C5'" DJ2 12 DJ2 N6 N3 N 0 1 N N N -16.452 10.307 40.233 5.022 1.764 0.490 N6 DJ2 13 DJ2 N7 N4 N 0 1 Y N N -14.546 12.545 40.496 1.954 1.958 0.523 N7 DJ2 14 DJ2 N9 N5 N 0 1 Y N N -15.087 14.382 41.395 0.652 0.327 -0.116 N9 DJ2 15 DJ2 NAA N6 N 0 1 N N N -12.155 15.638 41.290 -5.428 2.421 -0.034 NAA DJ2 16 DJ2 "O2'" O1 O 0 1 N N N -14.867 15.564 44.303 -0.292 -2.578 0.731 "O2'" DJ2 17 DJ2 "O3'" O2 O 0 1 N N N -14.911 18.030 43.745 -2.753 -2.747 -0.097 "O3'" DJ2 18 DJ2 "O4'" O3 O 0 1 N N N -14.556 16.603 40.986 -1.694 0.461 -0.573 "O4'" DJ2 19 DJ2 "O5'" O4 O 0 1 N N N -11.827 17.004 41.361 -4.393 1.546 -0.584 "O5'" DJ2 20 DJ2 H1 H1 H 0 1 N N N -13.141 14.113 40.636 -0.143 2.218 0.596 H1 DJ2 21 DJ2 H2 H2 H 0 1 N N N -16.089 16.062 42.213 -0.428 -1.030 -1.318 H2 DJ2 22 DJ2 H3 H3 H 0 1 N N N -19.200 12.981 42.136 4.235 -2.301 -1.079 H3 DJ2 23 DJ2 H4 H4 H 0 1 N N N -13.220 15.323 43.007 -0.775 -0.813 1.725 H4 DJ2 24 DJ2 H5 H5 H 0 1 N N N -12.876 17.659 43.422 -3.027 -1.446 1.500 H5 DJ2 25 DJ2 H6 H6 H 0 1 N N N -14.747 18.613 41.493 -3.249 -0.701 -1.314 H6 DJ2 26 DJ2 H7 H7 H 0 1 N N N -12.378 18.973 41.381 -4.801 -0.106 0.586 H7 DJ2 27 DJ2 H8 H8 H 0 1 N N N -12.846 18.037 39.921 -3.544 0.986 1.214 H8 DJ2 28 DJ2 H9 H9 H 0 1 N N N -17.268 9.731 40.270 4.668 2.609 0.809 H9 DJ2 29 DJ2 H10 H10 H 0 1 N N N -16.174 10.430 39.280 5.981 1.624 0.450 H10 DJ2 30 DJ2 H11 H11 H 0 1 N N N -11.368 15.091 41.575 -5.122 2.846 0.828 H11 DJ2 31 DJ2 H12 H12 H 0 1 N N N -12.929 15.449 41.894 -5.703 3.123 -0.705 H12 DJ2 32 DJ2 H13 H13 H 0 1 N N N -14.302 15.648 45.062 -0.512 -3.172 1.462 H13 DJ2 33 DJ2 H14 H14 H 0 1 N N N -14.838 17.844 44.674 -2.474 -3.522 0.410 H14 DJ2 34 # 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 DJ2 N6 C6 SING N N 1 DJ2 N7 C8 DOUB Y N 2 DJ2 N7 C5 SING Y N 3 DJ2 C6 C5 DOUB Y N 4 DJ2 C6 N1 SING Y N 5 DJ2 C8 N9 SING Y N 6 DJ2 C5 C4 SING Y N 7 DJ2 "O4'" "C4'" SING N N 8 DJ2 "O4'" "C1'" SING N N 9 DJ2 "C5'" "O5'" SING N N 10 DJ2 "C5'" "C4'" SING N N 11 DJ2 N1 C2 DOUB Y N 12 DJ2 NAA "O5'" SING N N 13 DJ2 N9 C4 SING Y N 14 DJ2 N9 "C1'" SING N N 15 DJ2 C4 N3 DOUB Y N 16 DJ2 "C4'" "C3'" SING N N 17 DJ2 C2 N3 SING Y N 18 DJ2 "C1'" "C2'" SING N N 19 DJ2 "C3'" "C2'" SING N N 20 DJ2 "C3'" "O3'" SING N N 21 DJ2 "C2'" "O2'" SING N N 22 DJ2 C8 H1 SING N N 23 DJ2 "C1'" H2 SING N N 24 DJ2 C2 H3 SING N N 25 DJ2 "C2'" H4 SING N N 26 DJ2 "C3'" H5 SING N N 27 DJ2 "C4'" H6 SING N N 28 DJ2 "C5'" H7 SING N N 29 DJ2 "C5'" H8 SING N N 30 DJ2 N6 H9 SING N N 31 DJ2 N6 H10 SING N N 32 DJ2 NAA H11 SING N N 33 DJ2 NAA H12 SING N N 34 DJ2 "O2'" H13 SING N N 35 DJ2 "O3'" H14 SING N N 36 # 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 DJ2 InChI InChI 1.03 "InChI=1S/C10H14N6O4/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(20-10)1-19-12/h2-4,6-7,10,17-18H,1,12H2,(H2,11,13,14)/t4-,6-,7-,10-/m1/s1" DJ2 InChIKey InChI 1.03 NHSVFFNZROZDBB-KQYNXXCUSA-N DJ2 SMILES_CANONICAL CACTVS 3.385 "NOC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" DJ2 SMILES CACTVS 3.385 "NOC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" DJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CON)O)O)N" DJ2 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CON)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 DJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJ2 "Create component" 2018-01-17 EBI DJ2 "Initial release" 2019-01-30 RCSB #