data_HGW # _chem_comp.id HGW _chem_comp.name 5-iodanylpyrimidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 I N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 205.984 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HGW _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 6Q4A _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 HGW C4 C1 C 0 1 Y N N 0.738 -3.624 -28.691 -1.465 1.191 0.003 C4 HGW 1 HGW N1 N1 N 0 1 Y N N 1.075 -6.326 -28.926 -2.788 -1.151 -0.003 N1 HGW 2 HGW N2 N2 N 0 1 Y N N 1.680 -4.143 -29.555 -2.788 1.151 -0.000 N2 HGW 3 HGW C3 C2 C 0 1 Y N N 1.834 -5.474 -29.602 -3.429 -0.000 -0.003 C3 HGW 4 HGW I1 I1 I 0 1 N N N -1.459 -3.716 -26.528 1.340 0.000 -0.000 I1 HGW 5 HGW C1 C3 C 0 1 Y N N -0.029 -4.456 -27.888 -0.755 0.000 0.003 C1 HGW 6 HGW C2 C4 C 0 1 Y N N 0.163 -5.818 -28.063 -1.465 -1.191 0.005 C2 HGW 7 HGW H1 H1 H 0 1 N N N 0.595 -2.555 -28.639 -0.946 2.138 0.000 H1 HGW 8 HGW H2 H2 H 0 1 N N N 2.620 -5.875 -30.225 -4.509 -0.000 -0.005 H2 HGW 9 HGW H3 H3 H 0 1 N N N -0.441 -6.503 -27.486 -0.946 -2.138 0.005 H3 HGW 10 # # 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 HGW C3 N2 DOUB Y N 1 HGW C3 N1 SING Y N 2 HGW N2 C4 SING Y N 3 HGW N1 C2 DOUB Y N 4 HGW C4 C1 DOUB Y N 5 HGW C2 C1 SING Y N 6 HGW C1 I1 SING N N 7 HGW C4 H1 SING N N 8 HGW C3 H2 SING N N 9 HGW C2 H3 SING N N 10 # # 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 HGW InChI InChI 1.03 InChI=1S/C4H3IN2/c5-4-1-6-3-7-2-4/h1-3H HGW InChIKey InChI 1.03 DNWRLMRKDSGSPL-UHFFFAOYSA-N HGW SMILES_CANONICAL CACTVS 3.385 Ic1cncnc1 HGW SMILES CACTVS 3.385 Ic1cncnc1 HGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cncn1)I" HGW SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cncn1)I" # _pdbx_chem_comp_identifier.comp_id HGW _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 5-iodanylpyrimidine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HGW "Create component" 2018-12-06 EBI HGW "Initial release" 2019-03-20 RCSB ##