data_A1JGM
# 
_chem_comp.id                                    A1JGM 
_chem_comp.name                                  "[6-(4-iodanylphenoxy)pyrimidin-4-yl]methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 I N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-12 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        325.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGM 
_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        9RIY 
_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 
A1JGM C10  C1  C 0 1 Y N N N N N -22.229 -4.514 -29.893 -0.136 0.456  -1.285 C10  A1JGM 1  
A1JGM C15  C2  C 0 1 Y N N N N N -22.331 -6.362 -24.317 -3.585 -1.641 0.159  C15  A1JGM 2  
A1JGM N01  N1  N 0 1 N N N N N N -21.600 -2.604 -22.883 -7.596 -0.706 0.231  N01  A1JGM 3  
A1JGM C02  C3  C 0 1 N N N N N N -21.677 -2.757 -24.128 -6.726 0.237  0.080  C02  A1JGM 4  
A1JGM C03  C4  C 0 1 Y N N N N N -21.939 -4.126 -24.661 -5.282 -0.086 0.052  C03  A1JGM 5  
A1JGM C04  C5  C 0 1 Y N N N N N -22.087 -4.255 -25.999 -4.334 0.923  -0.109 C04  A1JGM 6  
A1JGM C05  C6  C 0 1 Y N N N N N -22.369 -5.537 -26.482 -2.988 0.563  -0.139 C05  A1JGM 7  
A1JGM O06  O1  O 0 1 N N N N N N -22.485 -5.815 -27.876 -2.027 1.506  -0.294 O06  A1JGM 8  
A1JGM C07  C7  C 0 1 Y N N N N N -23.001 -4.895 -28.797 -0.728 1.113  -0.216 C07  A1JGM 9  
A1JGM C08  C8  C 0 1 Y N N N N N -24.291 -4.400 -28.680 0.007  1.368  0.933  C08  A1JGM 10 
A1JGM C09  C9  C 0 1 Y N N N N N -24.784 -3.532 -29.652 1.327  0.967  1.010  C09  A1JGM 11 
A1JGM C11  C10 C 0 1 Y N N N N N -22.739 -3.647 -30.854 1.182  0.052  -1.201 C11  A1JGM 12 
A1JGM C12  C11 C 0 1 Y N N N N N -24.021 -3.165 -30.712 1.915  0.312  -0.058 C12  A1JGM 13 
A1JGM I13  I1  I 0 1 N N N N N N -24.878 -1.882 -32.167 3.914  -0.302 0.066  I13  A1JGM 14 
A1JGM N14  N2  N 0 1 Y N N N N N -22.468 -6.547 -25.626 -2.659 -0.716 0.003  N14  A1JGM 15 
A1JGM N16  N3  N 0 1 Y N N N N N -22.098 -5.158 -23.828 -4.867 -1.347 0.182  N16  A1JGM 16 
A1JGM H101 H1  H 0 0 N N N N N N -21.224 -4.896 -29.997 -0.707 0.257  -2.180 H101 A1JGM 17 
A1JGM H151 H2  H 0 0 N N N N N N -22.411 -7.205 -23.647 -3.283 -2.672 0.267  H151 A1JGM 18 
A1JGM H1   H3  H 0 1 N N N N N N -21.731 -3.465 -22.391 -7.303 -1.625 0.326  H1   A1JGM 19 
A1JGM H2   H4  H 0 1 N Y N N N N -21.556 -1.917 -24.797 -7.053 1.261  -0.026 H2   A1JGM 20 
A1JGM H041 H5  H 0 0 N N N N N N -21.992 -3.409 -26.663 -4.635 1.954  -0.217 H041 A1JGM 21 
A1JGM H081 H6  H 0 0 N N N N N N -24.909 -4.685 -27.842 -0.452 1.880  1.766  H081 A1JGM 22 
A1JGM H091 H7  H 0 0 N N N N N N -25.788 -3.146 -29.560 1.900  1.166  1.903  H091 A1JGM 23 
A1JGM H111 H8  H 0 0 N N N N N N -22.136 -3.355 -31.702 1.644  -0.459 -2.033 H111 A1JGM 24 
# 
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 
A1JGM I13 C12  SING N N 1  
A1JGM C11 C12  DOUB Y N 2  
A1JGM C11 C10  SING Y N 3  
A1JGM C12 C09  SING Y N 4  
A1JGM C10 C07  DOUB Y N 5  
A1JGM C09 C08  DOUB Y N 6  
A1JGM C07 C08  SING Y N 7  
A1JGM C07 O06  SING N N 8  
A1JGM O06 C05  SING N N 9  
A1JGM C05 C04  DOUB Y N 10 
A1JGM C05 N14  SING Y N 11 
A1JGM C04 C03  SING Y N 12 
A1JGM N14 C15  DOUB Y N 13 
A1JGM C03 C02  SING N N 14 
A1JGM C03 N16  DOUB Y N 15 
A1JGM C15 N16  SING Y N 16 
A1JGM C02 N01  DOUB N N 17 
A1JGM C10 H101 SING N N 18 
A1JGM C15 H151 SING N N 19 
A1JGM N01 H1   SING N N 20 
A1JGM C02 H2   SING N N 21 
A1JGM C04 H041 SING N N 22 
A1JGM C08 H081 SING N N 23 
A1JGM C09 H091 SING N N 24 
A1JGM C11 H111 SING N N 25 
# 
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 
A1JGM InChI            InChI                1.06  "InChI=1S/C11H8IN3O/c12-8-1-3-10(4-2-8)16-11-5-9(6-13)14-7-15-11/h1-7,13H/b13-6+" 
A1JGM InChIKey         InChI                1.06  JDKLMVUMEZXJLE-AWNIVKPZSA-N                                                       
A1JGM SMILES_CANONICAL CACTVS               3.385 "Ic1ccc(Oc2cc(C=N)ncn2)cc1"                                                       
A1JGM SMILES           CACTVS               3.385 "Ic1ccc(Oc2cc(C=N)ncn2)cc1"                                                       
A1JGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C/c1cc(ncn1)Oc2ccc(cc2)I"                                                  
A1JGM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Oc2cc(ncn2)C=N)I"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JGM 
_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        "[6-(4-iodanylphenoxy)pyrimidin-4-yl]methanimine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGM "Create component" 2025-06-12 PDBE 
A1JGM "Modify PCM"       2025-06-12 PDBE 
A1JGM "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JGM 
_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               C02 
_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      ? 
# 
