data_A1IH3
# 
_chem_comp.id                                    A1IH3 
_chem_comp.name                                  5-iodanyl-2-methylsulfonyl-pyrimidine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 I N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_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                        284.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8CG7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
A1IH3 N1 N1 N 0 1 Y N N N N N 87.847 66.140 -21.311 -1.294 1.151  0.048  N1 A1IH3 1  
A1IH3 C4 C1 C 0 1 Y N N N N N 87.954 66.154 -18.589 0.029  -1.191 0.027  C4 A1IH3 2  
A1IH3 N2 N2 N 0 1 Y N N N N N 89.063 66.451 -19.275 -1.294 -1.151 0.048  N2 A1IH3 3  
A1IH3 C3 C2 C 0 1 Y N N N N N 88.939 66.425 -20.602 -1.935 -0.000 0.058  C3 A1IH3 4  
A1IH3 I1 I1 I 0 1 N N N N N N 85.043 65.378 -18.096 2.834  0.000  -0.016 I1 A1IH3 5  
A1IH3 C1 C3 C 0 1 Y N N N N N 86.761 65.840 -19.211 0.739  -0.000 0.016  C1 A1IH3 6  
A1IH3 C2 C4 C 0 1 Y N N N N N 86.755 65.845 -20.594 0.029  1.191  0.028  C2 A1IH3 7  
A1IH3 H1 H1 H 0 1 N N N N N N 87.992 66.160 -17.510 0.548  -2.138 0.019  H1 A1IH3 8  
A1IH3 H3 H3 H 0 1 N N N N N N 85.839 65.603 -21.113 0.548  2.138  0.019  H3 A1IH3 9  
A1IH3 S1 S1 S 0 1 N N N N N N ?      ?      ?       -3.697 -0.000 0.087  S1 A1IH3 10 
A1IH3 C6 C6 C 0 1 N N N N N N ?      ?      ?       -4.177 0.000  -1.662 C6 A1IH3 11 
A1IH3 O2 O2 O 0 1 N N N N N N ?      ?      ?       -4.037 -1.237 0.697  O2 A1IH3 12 
A1IH3 O1 O1 O 0 1 N N N N N N ?      ?      ?       -4.037 1.237  0.698  O1 A1IH3 13 
A1IH3 H2 H2 H 0 1 N N N N N N ?      ?      ?       -3.778 -0.890 -2.149 H2 A1IH3 14 
A1IH3 H4 H4 H 0 1 N N N N N N ?      ?      ?       -5.265 0.000  -1.740 H4 A1IH3 15 
A1IH3 H5 H5 H 0 1 N N N N N N ?      ?      ?       -3.778 0.891  -2.149 H5 A1IH3 16 
# 
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 
A1IH3 N1 C3 DOUB Y N 1  
A1IH3 N1 C2 SING Y N 2  
A1IH3 C3 N2 SING Y N 3  
A1IH3 C2 C1 DOUB Y N 4  
A1IH3 N2 C4 DOUB Y N 5  
A1IH3 C1 C4 SING Y N 6  
A1IH3 C1 I1 SING N N 7  
A1IH3 C4 H1 SING N N 8  
A1IH3 C2 H3 SING N N 9  
A1IH3 C3 S1 SING N N 10 
A1IH3 S1 C6 SING N N 11 
A1IH3 S1 O2 DOUB N N 12 
A1IH3 S1 O1 DOUB N N 13 
A1IH3 C6 H2 SING N N 14 
A1IH3 C6 H4 SING N N 15 
A1IH3 C6 H5 SING N N 16 
# 
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 
A1IH3 InChI            InChI                1.06  "InChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3" 
A1IH3 InChIKey         InChI                1.06  HFGWJMJTMDNNIT-UHFFFAOYSA-N                                
A1IH3 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1ncc(I)cn1"                                  
A1IH3 SMILES           CACTVS               3.385 "C[S](=O)(=O)c1ncc(I)cn1"                                  
A1IH3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ncc(cn1)I"                                    
A1IH3 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ncc(cn1)I"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IH3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        5-iodanyl-2-methylsulfonyl-pyrimidine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IH3 "Create component" 2024-07-11 PDBE 
A1IH3 "Initial release"  2024-07-24 RCSB 
A1IH3 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IH3 
_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      ? 
# 
