data_SZL # _chem_comp.id SZL _chem_comp.name 6-METHOXY-9H-PURINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-07 _chem_comp.pdbx_modified_date 2016-04-08 _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 150.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SZL _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 5ANE _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 SZL C1 C1 C 0 1 Y N N -0.064 -5.616 -28.090 0.380 -0.470 -0.003 C1 SZL 1 SZL N4 N4 N 0 1 Y N N -1.023 -5.141 -27.351 1.095 -1.620 -0.003 N4 SZL 2 SZL C9 C9 C 0 1 Y N N -1.109 -3.835 -27.504 2.366 -1.340 0.000 C9 SZL 3 SZL N5 N5 N 0 1 Y N N -0.193 -3.446 -28.412 2.546 0.011 0.003 N5 SZL 4 SZL C2 C2 C 0 1 Y N N 0.447 -4.567 -28.778 1.302 0.591 0.001 C2 SZL 5 SZL N6 N6 N 0 1 Y N N 1.443 -4.785 -29.669 0.850 1.840 0.002 N6 SZL 6 SZL C10 C10 C 0 1 Y N N 1.957 -6.013 -29.884 -0.444 2.084 -0.001 C10 SZL 7 SZL N7 N7 N 0 1 Y N N 1.419 -7.063 -29.150 -1.347 1.120 -0.004 N7 SZL 8 SZL C3 C3 C 0 1 Y N N 0.401 -6.858 -28.321 -0.988 -0.158 -0.001 C3 SZL 9 SZL O8 O8 O 0 1 N N N -0.159 -7.846 -27.610 -1.922 -1.140 0.001 O8 SZL 10 SZL C11 C11 C 0 1 N N N 0.371 -9.110 -27.816 -3.292 -0.732 0.003 C11 SZL 11 SZL H9 H9 H 0 1 N N N -1.799 -3.185 -26.987 3.161 -2.071 0.002 H9 SZL 12 SZL H5 H5 H 0 1 N N N -0.025 -2.518 -28.743 3.396 0.477 0.006 H5 SZL 13 SZL H10 H10 H 0 1 N N N 2.753 -6.174 -30.596 -0.779 3.110 0.001 H10 SZL 14 SZL H111 H111 H 0 0 N N N -0.160 -9.838 -27.186 -3.933 -1.613 0.005 H111 SZL 15 SZL H112 H112 H 0 0 N N N 0.256 -9.388 -28.874 -3.492 -0.135 0.894 H112 SZL 16 SZL H113 H113 H 0 0 N N N 1.439 -9.107 -27.552 -3.495 -0.136 -0.886 H113 SZL 17 # 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 SZL C1 N4 SING Y N 1 SZL C1 C2 DOUB Y N 2 SZL C1 C3 SING Y N 3 SZL N4 C9 DOUB Y N 4 SZL C9 N5 SING Y N 5 SZL N5 C2 SING Y N 6 SZL C2 N6 SING Y N 7 SZL N6 C10 DOUB Y N 8 SZL C10 N7 SING Y N 9 SZL N7 C3 DOUB Y N 10 SZL C3 O8 SING N N 11 SZL O8 C11 SING N N 12 SZL C9 H9 SING N N 13 SZL N5 H5 SING N N 14 SZL C10 H10 SING N N 15 SZL C11 H111 SING N N 16 SZL C11 H112 SING N N 17 SZL C11 H113 SING N N 18 # 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 SZL InChI InChI 1.03 "InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)" SZL InChIKey InChI 1.03 GOILPRCCOREWQE-UHFFFAOYSA-N SZL SMILES_CANONICAL CACTVS 3.385 "COc1ncnc2[nH]cnc12" SZL SMILES CACTVS 3.385 "COc1ncnc2[nH]cnc12" SZL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1c2c([nH]cn2)ncn1" SZL SMILES "OpenEye OEToolkits" 1.7.6 "COc1c2c([nH]cn2)ncn1" # 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 SZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-methoxy-9H-purine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SZL "Create component" 2015-09-07 EBI SZL "Initial release" 2016-04-13 RCSB #