data_A1JGC
# 
_chem_comp.id                                    A1JGC 
_chem_comp.name                                  "2-azanyl-~{N}-[(1~{R},2~{S})-2-(4-chloranyl-3-fluoranyl-phenyl)cyclopropyl]-6-nitro-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl F N3 O3" 
_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                        349.744 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGC 
_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        9RI4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1JGC N1  N1  N  1  1 N N N N N N -16.912 -4.240 -25.763 4.198  1.782  -0.097 N1  A1JGC 1  
A1JGC C4  C1  C  0  1 Y N N N N N -17.188 -5.676 -25.764 4.462  0.326  -0.069 C4  A1JGC 2  
A1JGC C5  C2  C  0  1 Y N N N N N -18.387 -6.159 -26.303 3.415  -0.579 -0.265 C5  A1JGC 3  
A1JGC C6  C3  C  0  1 N N N N N N -19.265 -5.339 -27.217 2.045  -0.088 -0.501 C6  A1JGC 4  
A1JGC C7  C4  C  0  1 N N R N N N -21.380 -4.095 -27.439 -0.146 0.610  0.306  C7  A1JGC 5  
A1JGC C8  C5  C  0  1 N N N N N N -22.836 -4.166 -27.102 -0.668 1.715  1.225  C8  A1JGC 6  
A1JGC C10 C6  C  0  1 Y N N N N N -22.547 -4.174 -29.747 -2.607 0.022  0.886  C10 A1JGC 7  
A1JGC C13 C7  C  0  1 Y N N N N N -22.564 -2.790 -29.907 -3.297 0.999  0.192  C13 A1JGC 8  
A1JGC C15 C8  C  0  1 Y N N N N N -22.458 -3.048 -32.295 -5.185 -0.469 0.011  C15 A1JGC 9  
A1JGC O2  O1  O  0  1 N N N N N N -18.938 -5.123 -28.394 1.663  0.127  -1.635 O2  A1JGC 10 
A1JGC O1  O2  O  0  1 N N N N N N -15.756 -3.863 -25.690 5.110  2.570  0.074  O1  A1JGC 11 
A1JGC O   O3  O  -1 1 N N N N N N -17.863 -3.468 -25.833 3.068  2.192  -0.296 O   A1JGC 12 
A1JGC C3  C9  C  0  1 Y N N N N N -16.239 -6.498 -25.181 5.741  -0.139 0.145  C3  A1JGC 13 
A1JGC C2  C10 C  0  1 Y N N N N N -16.487 -7.860 -25.098 5.996  -1.501 0.173  C2  A1JGC 14 
A1JGC C1  C11 C  0  1 Y N N N N N -17.690 -8.380 -25.558 4.972  -2.407 -0.013 C1  A1JGC 15 
A1JGC C   C12 C  0  1 Y N N N N N -18.672 -7.547 -26.137 3.677  -1.958 -0.236 C   A1JGC 16 
A1JGC N   N2  N  0  1 N N N N N N -19.901 -8.051 -26.475 2.645  -2.868 -0.424 N   A1JGC 17 
A1JGC N2  N3  N  0  1 N N N N N N -20.417 -4.885 -26.679 1.216  0.122  0.541  N2  A1JGC 18 
A1JGC C9  C13 C  0  1 N N S N N N -22.334 -4.786 -28.376 -1.203 0.289  1.364  C9  A1JGC 19 
A1JGC C14 C14 C  0  1 Y N N N N N -22.496 -2.252 -31.171 -4.587 0.754  -0.246 C14 A1JGC 20 
A1JGC F   F1  F  0  1 N N N N N N -22.400 -0.909 -31.320 -5.263 1.708  -0.924 F   A1JGC 21 
A1JGC CL  CL1 CL 0  0 N N N N N N -22.389 -2.324 -33.863 -6.803 -0.778 -0.538 CL  A1JGC 22 
A1JGC C12 C15 C  0  1 Y N N N N N -22.487 -4.426 -32.147 -4.494 -1.442 0.710  C12 A1JGC 23 
A1JGC C11 C16 C  0  1 Y N N N N N -22.540 -4.979 -30.880 -3.206 -1.196 1.147  C11 A1JGC 24 
A1JGC H   H1  H  0  1 N N N N N N -21.028 -3.110 -27.779 -0.465 0.628  -0.736 H   A1JGC 25 
A1JGC H9  H2  H  0  1 N N N N N N -23.178 -4.807 -26.277 0.001  2.080  2.004  H9  A1JGC 26 
A1JGC H8  H3  H  0  1 N N N N N N -23.454 -3.257 -27.140 -1.332 2.461  0.788  H8  A1JGC 27 
A1JGC H12 H4  H  0  1 N N N N N N -22.630 -2.144 -29.044 -2.831 1.952  -0.007 H12 A1JGC 28 
A1JGC H6  H6  H  0  1 N N N N N N -15.318 -6.085 -24.796 6.550  0.562  0.292  H6  A1JGC 29 
A1JGC H5  H7  H  0  1 N N N N N N -15.743 -8.518 -24.675 7.002  -1.855 0.341  H5  A1JGC 30 
A1JGC H4  H8  H  0  1 N N N N N N -17.878 -9.440 -25.471 5.179  -3.467 0.010  H4  A1JGC 31 
A1JGC H2  H9  H  0  1 N N N N N N -20.463 -7.324 -26.869 2.827  -3.820 -0.399 H2  A1JGC 32 
A1JGC H3  H10 H  0  1 N N N N N N -19.788 -8.785 -27.145 1.741  -2.551 -0.579 H3  A1JGC 33 
A1JGC H7  H11 H  0  1 N N N N N N -20.618 -5.098 -25.723 1.520  -0.049 1.445  H7  A1JGC 34 
A1JGC H1  H12 H  0  1 N N N N N N -22.278 -5.885 -28.367 -0.886 -0.285 2.235  H1  A1JGC 35 
A1JGC H11 H13 H  0  1 N N N N N N -22.468 -5.065 -33.017 -4.959 -2.396 0.911  H11 A1JGC 36 
A1JGC H10 H14 H  0  1 N N N N N N -22.576 -6.053 -30.770 -2.667 -1.956 1.693  H10 A1JGC 37 
# 
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 
A1JGC N   C   SING N N 1  
A1JGC C   C1  DOUB Y N 2  
A1JGC C1  C2  SING Y N 3  
A1JGC C2  C3  DOUB Y N 4  
A1JGC C3  C4  SING Y N 5  
A1JGC N1  C4  SING N N 6  
A1JGC O   N1  SING N N 7  
A1JGC O1  N1  DOUB N N 8  
A1JGC C4  C5  DOUB Y N 9  
A1JGC C   C5  SING Y N 10 
A1JGC C5  C6  SING N N 11 
A1JGC N2  C6  SING N N 12 
A1JGC C7  N2  SING N N 13 
A1JGC C7  C8  SING N N 14 
A1JGC C9  C7  SING N N 15 
A1JGC C8  C9  SING N N 16 
A1JGC C10 C9  SING N N 17 
A1JGC C10 C11 DOUB Y N 18 
A1JGC C11 C12 SING Y N 19 
A1JGC C13 C10 SING Y N 20 
A1JGC C14 C13 DOUB Y N 21 
A1JGC F   C14 SING N N 22 
A1JGC C15 C14 SING Y N 23 
A1JGC C12 C15 DOUB Y N 24 
A1JGC CL  C15 SING N N 25 
A1JGC C6  O2  DOUB N N 26 
A1JGC C7  H   SING N N 27 
A1JGC C8  H9  SING N N 28 
A1JGC C8  H8  SING N N 29 
A1JGC C13 H12 SING N N 30 
A1JGC C3  H6  SING N N 31 
A1JGC C2  H5  SING N N 32 
A1JGC C1  H4  SING N N 33 
A1JGC N   H2  SING N N 34 
A1JGC N   H3  SING N N 35 
A1JGC N2  H7  SING N N 36 
A1JGC C9  H1  SING N N 37 
A1JGC C12 H11 SING N N 38 
A1JGC C11 H10 SING N N 39 
# 
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 
A1JGC InChI            InChI                1.06  "InChI=1S/C16H13ClFN3O3/c17-10-5-4-8(6-11(10)18)9-7-13(9)20-16(22)15-12(19)2-1-3-14(15)21(23)24/h1-6,9,13H,7,19H2,(H,20,22)/t9-,13+/m0/s1" 
A1JGC InChIKey         InChI                1.06  SICLOXFVNCVVMM-TVQRCGJNSA-N                                                                                                                
A1JGC SMILES_CANONICAL CACTVS               3.385 "Nc1cccc(c1C(=O)N[C@@H]2C[C@H]2c3ccc(Cl)c(F)c3)[N+]([O-])=O"                                                                               
A1JGC SMILES           CACTVS               3.385 "Nc1cccc(c1C(=O)N[CH]2C[CH]2c3ccc(Cl)c(F)c3)[N+]([O-])=O"                                                                                  
A1JGC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)[N+](=O)[O-])C(=O)N[C@@H]2C[C@H]2c3ccc(c(c3)F)Cl)N"                                                                           
A1JGC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)[N+](=O)[O-])C(=O)NC2CC2c3ccc(c(c3)F)Cl)N"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1JGC 
_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-azanyl-~{N}-[(1~{R},2~{S})-2-(4-chloranyl-3-fluoranyl-phenyl)cyclopropyl]-6-nitro-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGC "Create component" 2025-06-11 PDBE 
A1JGC "Initial release"  2025-07-09 RCSB 
# 
