data_A1JGP
# 
_chem_comp.id                                    A1JGP 
_chem_comp.name                                  "(2~{R})-1-[3-(aminomethyl)-1,2,4-triazol-1-yl]-3-[2,5-bis(chloranyl)phenoxy]propan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 Cl2 N4 O2" 
_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                        317.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGP 
_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        9RJ3 
_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 
A1JGP C10  C1  C  0 1 Y N N N N N -25.505 -3.831 -29.981 2.461  -0.433 0.054  C10  A1JGP 1  
A1JGP C13  C2  C  0 1 Y N N N N N -25.694 -2.027 -32.119 5.194  -0.012 -0.084 C13  A1JGP 2  
A1JGP N01  N1  N  0 1 N N N N N N -22.077 -2.465 -22.804 -7.325 -0.134 -1.324 N01  A1JGP 3  
A1JGP C02  C3  C  0 1 N N N N N N -21.716 -2.699 -23.996 -6.535 -0.903 -0.353 C02  A1JGP 4  
A1JGP C03  C4  C  0 1 Y N N N N N -22.052 -4.103 -24.447 -5.399 -0.054 0.157  C03  A1JGP 5  
A1JGP N04  N2  N  0 1 Y N N N N N -22.274 -4.463 -25.698 -4.208 0.022  -0.376 N04  A1JGP 6  
A1JGP N05  N3  N  0 1 Y N N N N N -22.531 -5.817 -25.681 -3.469 0.922  0.408  N05  A1JGP 7  
A1JGP C06  C5  C  0 1 N N N N N N -22.854 -6.658 -26.865 -2.077 1.329  0.201  C06  A1JGP 8  
A1JGP C07  C6  C  0 1 N N R N N N -24.208 -6.236 -27.481 -1.185 0.087  0.147  C07  A1JGP 9  
A1JGP C08  C7  C  0 1 N N N N N N -24.210 -4.884 -28.203 0.281  0.515  0.055  C08  A1JGP 10 
A1JGP O09  O1  O  0 1 N N N N N N -25.433 -4.750 -28.925 1.120  -0.640 0.122  O09  A1JGP 11 
A1JGP C11  C8  C  0 1 Y N N N N N -24.402 -3.098 -30.367 2.960  0.855  -0.074 C11  A1JGP 12 
A1JGP C12  C9  C  0 1 Y N N N N N -24.521 -2.205 -31.412 4.325  1.063  -0.143 C12  A1JGP 13 
A1JGP C14  C10 C  0 1 Y N N N N N -26.801 -2.759 -31.743 4.700  -1.296 0.050  C14  A1JGP 14 
A1JGP CL15 CL1 CL 0 0 N N N N N N -23.081 -1.279 -31.846 4.950  2.675  -0.303 CL15 A1JGP 15 
A1JGP C16  C11 C  0 1 Y N N N N N -26.710 -3.643 -30.669 3.335  -1.509 0.119  C16  A1JGP 16 
A1JGP CL17 CL2 CL 0 0 N N N N N N -28.153 -4.609 -30.195 2.715  -3.122 0.287  CL17 A1JGP 17 
A1JGP O18  O2  O  0 1 N N N N N N -25.140 -6.052 -26.434 -1.525 -0.694 -1.000 O18  A1JGP 18 
A1JGP C19  C12 C  0 1 Y N N N N N -22.462 -6.215 -24.413 -4.292 1.336  1.387  C19  A1JGP 19 
A1JGP N20  N4  N  0 1 Y N N N N N -22.174 -5.160 -23.653 -5.449 0.747  1.221  N20  A1JGP 20 
A1JGP H1   H1  H  0 1 N N N N N N -25.743 -1.333 -32.945 6.260  0.152  -0.138 H1   A1JGP 21 
A1JGP H2   H2  H  0 1 N N N N N N -21.832 -1.527 -22.559 -6.743 0.205  -2.075 H2   A1JGP 22 
A1JGP H3   H3  H  0 1 N N N N N N -23.067 -2.581 -22.727 -8.093 -0.682 -1.680 H3   A1JGP 23 
A1JGP H5   H5  H  0 1 N N N N N N -20.627 -2.558 -24.067 -7.172 -1.197 0.482  H5   A1JGP 24 
A1JGP H6   H6  H  0 1 N N N N N N -22.222 -1.985 -24.663 -6.134 -1.794 -0.835 H6   A1JGP 25 
A1JGP H7   H7  H  0 1 N N N N N N -22.911 -7.712 -26.555 -1.995 1.876  -0.738 H7   A1JGP 26 
A1JGP H8   H8  H  0 1 N N N N N N -22.062 -6.540 -27.619 -1.759 1.969  1.024  H8   A1JGP 27 
A1JGP H9   H9  H  0 1 N N N N N N -24.546 -7.019 -28.176 -1.334 -0.507 1.048  H9   A1JGP 28 
A1JGP H10  H10 H  0 1 N N N N N N -23.361 -4.837 -28.901 0.450  1.033  -0.889 H10  A1JGP 29 
A1JGP H11  H11 H  0 1 N N N N N N -24.125 -4.071 -27.466 0.516  1.184  0.884  H11  A1JGP 30 
A1JGP H12  H12 H  0 1 N N N N N N -23.458 -3.222 -29.858 2.282  1.695  -0.120 H12  A1JGP 31 
A1JGP H13  H13 H  0 1 N N N N N N -27.733 -2.648 -32.278 5.379  -2.134 0.095  H13  A1JGP 32 
A1JGP H14  H14 H  0 1 N N N N N N -25.206 -6.851 -25.924 -1.416 -0.228 -1.840 H14  A1JGP 33 
A1JGP H15  H15 H  0 1 N N N N N N -22.614 -7.224 -24.060 -4.043 2.036  2.171  H15  A1JGP 34 
# 
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 
A1JGP C13  C14  DOUB Y N 1  
A1JGP C13  C12  SING Y N 2  
A1JGP CL15 C12  SING N N 3  
A1JGP C14  C16  SING Y N 4  
A1JGP C12  C11  DOUB Y N 5  
A1JGP C16  CL17 SING N N 6  
A1JGP C16  C10  DOUB Y N 7  
A1JGP C11  C10  SING Y N 8  
A1JGP C10  O09  SING N N 9  
A1JGP O09  C08  SING N N 10 
A1JGP C08  C07  SING N N 11 
A1JGP C07  C06  SING N N 12 
A1JGP C07  O18  SING N N 13 
A1JGP C06  N05  SING N N 14 
A1JGP N04  N05  SING Y N 15 
A1JGP N04  C03  DOUB Y N 16 
A1JGP N05  C19  SING Y N 17 
A1JGP C03  C02  SING N N 18 
A1JGP C03  N20  SING Y N 19 
A1JGP C19  N20  DOUB Y N 20 
A1JGP C02  N01  SING N N 21 
A1JGP C13  H1   SING N N 22 
A1JGP N01  H2   SING N N 23 
A1JGP N01  H3   SING N N 24 
A1JGP C02  H5   SING N N 25 
A1JGP C02  H6   SING N N 26 
A1JGP C06  H7   SING N N 27 
A1JGP C06  H8   SING N N 28 
A1JGP C07  H9   SING N N 29 
A1JGP C08  H10  SING N N 30 
A1JGP C08  H11  SING N N 31 
A1JGP C11  H12  SING N N 32 
A1JGP C14  H13  SING N N 33 
A1JGP O18  H14  SING N N 34 
A1JGP C19  H15  SING N N 35 
# 
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 
A1JGP InChI            InChI                1.06  "InChI=1S/C12H14Cl2N4O2/c13-8-1-2-10(14)11(3-8)20-6-9(19)5-18-7-16-12(4-15)17-18/h1-3,7,9,19H,4-6,15H2/t9-/m1/s1" 
A1JGP InChIKey         InChI                1.06  JFKYCZYNJAAIKX-SECBINFHSA-N                                                                                       
A1JGP SMILES_CANONICAL CACTVS               3.385 "NCc1ncn(C[C@@H](O)COc2cc(Cl)ccc2Cl)n1"                                                                           
A1JGP SMILES           CACTVS               3.385 "NCc1ncn(C[CH](O)COc2cc(Cl)ccc2Cl)n1"                                                                             
A1JGP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)OC[C@@H](Cn2cnc(n2)CN)O)Cl"                                                                         
A1JGP SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)OCC(Cn2cnc(n2)CN)O)Cl"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JGP 
_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        "(2~{R})-1-[3-(aminomethyl)-1,2,4-triazol-1-yl]-3-[2,5-bis(chloranyl)phenoxy]propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGP "Create component" 2025-06-12 PDBE 
A1JGP "Modify PCM"       2025-06-12 PDBE 
A1JGP "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JGP 
_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      ? 
# 
