data_A1JGF
# 
_chem_comp.id                                    A1JGF 
_chem_comp.name                                  "[1-[[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Cl N6" 
_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                        352.821 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGF 
_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        9RI0 
_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 
A1JGF C10  C1  C  0 1 Y N N N N N 18.166 17.007 -0.810 2.482  2.077  -0.942 C10  A1JGF 1  
A1JGF C13  C2  C  0 1 Y N N N N N 17.425 15.028 1.063  2.358  0.353  1.243  C13  A1JGF 2  
A1JGF C15  C3  C  0 1 Y N N N N N 17.376 14.751 -0.360 1.353  0.323  0.287  C15  A1JGF 3  
A1JGF C17  C4  C  0 1 N N N N N N 16.533 12.410 -0.652 -0.299 -1.454 1.039  C17  A1JGF 4  
A1JGF C20  C5  C  0 1 Y N N N N N 19.706 10.405 -0.408 0.045  -4.804 -0.668 C20  A1JGF 5  
A1JGF C21  C6  C  0 1 Y N N N N N 19.224 9.230  0.142  1.254  -5.247 -0.165 C21  A1JGF 6  
A1JGF C22  C7  C  0 1 Y N N N N N 17.867 9.099  0.434  1.958  -4.465 0.731  C22  A1JGF 7  
A1JGF C24  C8  C  0 1 Y N N N N N 14.976 14.602 -4.854 -3.777 0.880  -1.718 C24  A1JGF 8  
A1JGF N01  N1  N  0 1 N N N N N N 11.089 14.508 -3.531 -4.308 3.018  2.003  N01  A1JGF 9  
A1JGF C02  C9  C  0 1 N N N N N N 12.008 13.715 -3.126 -4.867 1.712  1.627  C02  A1JGF 10 
A1JGF C03  C10 C  0 1 Y N N N N N 13.334 13.983 -3.731 -4.188 1.216  0.376  C03  A1JGF 11 
A1JGF N04  N2  N  0 1 Y N N N N N 14.394 13.273 -3.281 -3.108 0.480  0.340  N04  A1JGF 12 
A1JGF N05  N3  N  0 1 Y N N N N N 15.465 13.645 -4.041 -2.822 0.248  -1.016 N05  A1JGF 13 
A1JGF C06  C11 C  0 1 N N N N N N 16.841 13.159 -3.695 -1.703 -0.529 -1.556 C06  A1JGF 14 
A1JGF C07  C12 C  0 1 Y N N N N N 17.256 13.944 -2.438 -0.406 0.011  -1.011 C07  A1JGF 15 
A1JGF N08  N4  N  0 1 Y N N N N N 17.646 15.213 -2.507 0.302  0.950  -1.566 N08  A1JGF 16 
A1JGF C09  C13 C  0 1 Y N N N N N 17.777 15.725 -1.237 1.407  1.193  -0.815 C09  A1JGF 17 
A1JGF C11  C14 C  0 1 Y N N N N N 18.200 17.292 0.546  3.475  2.086  0.012  C11  A1JGF 18 
A1JGF C12  C15 C  0 1 Y N N N N N 17.818 16.317 1.478  3.414  1.227  1.102  C12  A1JGF 19 
A1JGF CL14 CL1 CL 0 0 N N N N N N 18.691 18.935 0.990  4.813  3.180  -0.148 CL14 A1JGF 20 
A1JGF N16  N5  N  0 1 Y N N N N N 17.043 13.669 -1.118 0.193  -0.412 0.135  N16  A1JGF 21 
A1JGF C18  C16 C  0 1 Y N N N N N 17.510 11.290 -0.396 0.251  -2.791 0.611  C18  A1JGF 22 
A1JGF C19  C17 C  0 1 Y N N N N N 18.874 11.458 -0.678 -0.457 -3.576 -0.280 C19  A1JGF 23 
A1JGF C23  C18 C  0 1 Y N N N N N 17.013 10.126 0.150  1.454  -3.239 1.123  C23  A1JGF 24 
A1JGF N25  N6  N  0 1 Y N N N N N 13.621 14.816 -4.727 -4.590 1.457  -0.871 N25  A1JGF 25 
A1JGF H101 H1  H  0 0 N N N N N N 18.436 17.763 -1.532 2.536  2.747  -1.787 H101 A1JGF 26 
A1JGF H131 H2  H  0 0 N N N N N N 17.167 14.267 1.785  2.316  -0.312 2.093  H131 A1JGF 27 
A1JGF H171 H3  H  0 0 N N N N N N 16.005 12.603 0.293  0.027  -1.236 2.056  H171 A1JGF 28 
A1JGF H172 H4  H  0 0 N N N N N N 15.817 12.051 -1.405 -1.388 -1.481 1.004  H172 A1JGF 29 
A1JGF H201 H5  H  0 0 N N N N N N 20.760 10.493 -0.629 -0.506 -5.416 -1.368 H201 A1JGF 30 
A1JGF H211 H6  H  0 0 N N N N N N 19.900 8.413  0.345  1.648  -6.205 -0.472 H211 A1JGF 31 
A1JGF H221 H7  H  0 0 N N N N N N 17.493 8.190  0.882  2.903  -4.811 1.124  H221 A1JGF 32 
A1JGF H241 H8  H  0 0 N N N N N N 15.594 15.154 -5.546 -3.858 0.910  -2.795 H241 A1JGF 33 
A1JGF H1   H9  H  0 1 N N N N N N 10.225 14.273 -3.086 -4.389 3.678  1.244  H1   A1JGF 34 
A1JGF H2   H10 H  0 1 N N N N N N 11.336 15.449 -3.302 -4.747 3.372  2.839  H2   A1JGF 35 
A1JGF H4   H12 H  0 1 N N N N N N 11.714 12.685 -3.376 -4.703 1.001  2.436  H4   A1JGF 36 
A1JGF H5   H13 H  0 1 N N N N N N 12.097 13.816 -2.034 -5.936 1.814  1.443  H5   A1JGF 37 
A1JGF H061 H14 H  0 0 N N N N N N 16.825 12.079 -3.485 -1.813 -1.574 -1.265 H061 A1JGF 38 
A1JGF H062 H15 H  0 0 N N N N N N 17.538 13.361 -4.521 -1.700 -0.453 -2.643 H062 A1JGF 39 
A1JGF H121 H16 H  0 0 N N N N N N 17.825 16.557 2.531  4.195  1.250  1.847  H121 A1JGF 40 
A1JGF H191 H17 H  0 0 N N N N N N 19.252 12.381 -1.092 -1.401 -3.230 -0.672 H191 A1JGF 41 
A1JGF H231 H18 H  0 0 N N N N N N 15.957 10.027 0.352  2.007  -2.626 1.819  H231 A1JGF 42 
# 
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 
A1JGF C24 N25  DOUB Y N 1  
A1JGF C24 N05  SING Y N 2  
A1JGF N25 C03  SING Y N 3  
A1JGF N05 C06  SING N N 4  
A1JGF N05 N04  SING Y N 5  
A1JGF C03 N04  DOUB Y N 6  
A1JGF C03 C02  SING N N 7  
A1JGF C06 C07  SING N N 8  
A1JGF N01 C02  SING N N 9  
A1JGF N08 C07  DOUB Y N 10 
A1JGF N08 C09  SING Y N 11 
A1JGF C07 N16  SING Y N 12 
A1JGF C09 C10  DOUB Y N 13 
A1JGF C09 C15  SING Y N 14 
A1JGF N16 C17  SING N N 15 
A1JGF N16 C15  SING Y N 16 
A1JGF C10 C11  SING Y N 17 
A1JGF C19 C20  DOUB Y N 18 
A1JGF C19 C18  SING Y N 19 
A1JGF C17 C18  SING N N 20 
A1JGF C20 C21  SING Y N 21 
A1JGF C18 C23  DOUB Y N 22 
A1JGF C15 C13  DOUB Y N 23 
A1JGF C21 C22  DOUB Y N 24 
A1JGF C23 C22  SING Y N 25 
A1JGF C11 CL14 SING N N 26 
A1JGF C11 C12  DOUB Y N 27 
A1JGF C13 C12  SING Y N 28 
A1JGF C10 H101 SING N N 29 
A1JGF C13 H131 SING N N 30 
A1JGF C17 H171 SING N N 31 
A1JGF C17 H172 SING N N 32 
A1JGF C20 H201 SING N N 33 
A1JGF C21 H211 SING N N 34 
A1JGF C22 H221 SING N N 35 
A1JGF C24 H241 SING N N 36 
A1JGF N01 H1   SING N N 37 
A1JGF N01 H2   SING N N 38 
A1JGF C02 H4   SING N N 39 
A1JGF C02 H5   SING N N 40 
A1JGF C06 H061 SING N N 41 
A1JGF C06 H062 SING N N 42 
A1JGF C12 H121 SING N N 43 
A1JGF C19 H191 SING N N 44 
A1JGF C23 H231 SING N N 45 
# 
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 
A1JGF InChI            InChI                1.06  "InChI=1S/C18H17ClN6/c19-14-6-7-16-15(8-14)22-18(11-24-12-21-17(9-20)23-24)25(16)10-13-4-2-1-3-5-13/h1-8,12H,9-11,20H2" 
A1JGF InChIKey         InChI                1.06  AJMPAXTYEVALRO-UHFFFAOYSA-N                                                                                             
A1JGF SMILES_CANONICAL CACTVS               3.385 "NCc1ncn(Cc2nc3cc(Cl)ccc3n2Cc4ccccc4)n1"                                                                                
A1JGF SMILES           CACTVS               3.385 "NCc1ncn(Cc2nc3cc(Cl)ccc3n2Cc4ccccc4)n1"                                                                                
A1JGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2c3ccc(cc3nc2Cn4cnc(n4)CN)Cl"                                                                              
A1JGF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cn2c3ccc(cc3nc2Cn4cnc(n4)CN)Cl"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JGF 
_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-[[5-chloranyl-1-(phenylmethyl)benzimidazol-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGF "Create component" 2025-06-11 PDBE 
A1JGF "Modify PCM"       2025-06-11 PDBE 
A1JGF "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JGF 
_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      ? 
# 
