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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
HGW C4 C1 C 0 1 Y N N N 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 N 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 N 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 N 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 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 N 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 N 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 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 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 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 
HGW "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HGW 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
