data_A1JGG
# 
_chem_comp.id                                    A1JGG 
_chem_comp.name                                  "[1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,2,4-triazol-3-yl]methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_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                        277.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGG 
_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        9RI3 
_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 
A1JGG C13  C1 C 0 1 N N N N N N -21.452 -2.494 -24.242 -4.221 2.077  0.343  C13  A1JGG 1  
A1JGG C17  C2 C 0 1 Y N N N N N -22.445 -5.184 -28.687 0.475  -0.654 0.001  C17  A1JGG 2  
A1JGG C01  C3 C 0 1 N N N N N N -22.325 -3.105 -33.485 5.271  0.918  0.010  C01  A1JGG 3  
A1JGG S02  S1 S 0 1 N N N N N N -22.503 -2.293 -31.879 3.803  1.971  -0.086 S02  A1JGG 4  
A1JGG C03  C4 C 0 1 Y N N N N N -22.564 -3.694 -30.749 2.541  0.742  -0.040 C03  A1JGG 5  
A1JGG N04  N1 N 0 1 Y N N N N N -22.738 -4.983 -30.999 2.752  -0.532 0.049  N04  A1JGG 6  
A1JGG C05  C5 C 0 1 Y N N N N N -22.688 -5.809 -29.898 1.692  -1.342 0.076  C05  A1JGG 7  
A1JGG N06  N2 N 0 1 Y N N N N N -22.860 -7.156 -29.903 1.642  -2.688 0.164  N06  A1JGG 8  
A1JGG C07  C6 C 0 1 Y N N N N N -22.803 -7.885 -28.796 0.495  -3.324 0.178  C07  A1JGG 9  
A1JGG N08  N3 N 0 1 Y N N N N N -22.571 -7.314 -27.618 -0.665 -2.701 0.107  N08  A1JGG 10 
A1JGG C09  C7 C 0 1 Y N N N N N -22.381 -5.980 -27.516 -0.719 -1.376 0.019  C09  A1JGG 11 
A1JGG N10  N4 N 0 1 Y N N N N N -22.144 -5.387 -26.324 -1.949 -0.718 -0.054 N10  A1JGG 12 
A1JGG N11  N5 N 0 1 Y N N N N N -21.903 -4.052 -26.137 -2.217 0.607  0.328  N11  A1JGG 13 
A1JGG C12  C8 C 0 1 Y N N N N N -21.734 -3.859 -24.841 -3.496 0.817  0.092  C12  A1JGG 14 
A1JGG N14  N6 N 0 1 N N N N N N -22.000 -2.166 -23.158 -5.482 2.164  0.069  N14  A1JGG 15 
A1JGG N15  N7 N 0 1 Y N N N N N -21.852 -5.028 -24.198 -4.030 -0.305 -0.416 N15  A1JGG 16 
A1JGG C16  C9 C 0 1 Y N N N N N -22.126 -5.951 -25.109 -3.113 -1.228 -0.512 C16  A1JGG 17 
A1JGG S18  S2 S 0 1 Y N N N N N -22.259 -3.462 -29.061 0.814  1.070  -0.098 S18  A1JGG 18 
A1JGG H1   H1 H 0 1 N Y N N N N -20.785 -1.808 -24.743 -3.700 2.926  0.761  H1   A1JGG 19 
A1JGG H011 H2 H 0 0 N N N N N N -22.275 -2.344 -34.278 5.247  0.344  0.937  H011 A1JGG 20 
A1JGG H012 H3 H 0 0 N N N N N N -21.402 -3.704 -33.493 5.286  0.236  -0.840 H012 A1JGG 21 
A1JGG H013 H4 H 0 0 N N N N N N -23.190 -3.762 -33.661 6.166  1.541  -0.008 H013 A1JGG 22 
A1JGG H071 H5 H 0 0 N N N N N N -22.947 -8.954 -28.852 0.501  -4.401 0.249  H071 A1JGG 23 
A1JGG H2   H6 H 0 1 N N N N N N -21.736 -1.246 -22.868 -5.960 2.991  0.238  H2   A1JGG 24 
A1JGG H161 H7 H 0 0 N N N N N N -22.307 -6.996 -24.904 -3.259 -2.229 -0.891 H161 A1JGG 25 
# 
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 
A1JGG C01 S02  SING N N 1  
A1JGG S02 C03  SING N N 2  
A1JGG N04 C03  DOUB Y N 3  
A1JGG N04 C05  SING Y N 4  
A1JGG C03 S18  SING Y N 5  
A1JGG N06 C05  DOUB Y N 6  
A1JGG N06 C07  SING Y N 7  
A1JGG C05 C17  SING Y N 8  
A1JGG S18 C17  SING Y N 9  
A1JGG C07 N08  DOUB Y N 10 
A1JGG C17 C09  DOUB Y N 11 
A1JGG N08 C09  SING Y N 12 
A1JGG C09 N10  SING N N 13 
A1JGG N10 N11  SING Y N 14 
A1JGG N10 C16  SING Y N 15 
A1JGG N11 C12  DOUB Y N 16 
A1JGG C16 N15  DOUB Y N 17 
A1JGG C12 C13  SING N N 18 
A1JGG C12 N15  SING Y N 19 
A1JGG C13 N14  DOUB N N 20 
A1JGG C13 H1   SING N N 21 
A1JGG C01 H011 SING N N 22 
A1JGG C01 H012 SING N N 23 
A1JGG C01 H013 SING N N 24 
A1JGG C07 H071 SING N N 25 
A1JGG N14 H2   SING N N 26 
A1JGG C16 H161 SING N N 27 
# 
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 
A1JGG InChI            InChI                1.06  "InChI=1S/C9H7N7S2/c1-17-9-14-7-6(18-9)8(12-3-11-7)16-4-13-5(2-10)15-16/h2-4,10H,1H3/b10-2-" 
A1JGG InChIKey         InChI                1.06  XKPVMXACNRMMTL-SGAXSIHGSA-N                                                                  
A1JGG SMILES_CANONICAL CACTVS               3.385 "CSc1sc2c(ncnc2n3cnc(C=N)n3)n1"                                                              
A1JGG SMILES           CACTVS               3.385 "CSc1sc2c(ncnc2n3cnc(C=N)n3)n1"                                                              
A1JGG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\c1ncn(n1)c2c3c(ncn2)nc(s3)SC"                                                       
A1JGG SMILES           "OpenEye OEToolkits" 2.0.7 "CSc1nc2c(s1)c(ncn2)n3cnc(n3)C=N"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JGG 
_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        "[1-(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-1,2,4-triazol-3-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 
A1JGG "Create component" 2025-06-11 PDBE 
A1JGG "Modify PCM"       2025-06-11 PDBE 
A1JGG "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JGG 
_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               C13 
_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      ? 
# 
