data_A1IL1
# 
_chem_comp.id                                    A1IL1 
_chem_comp.name                                  "~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-20 
_chem_comp.pdbx_modified_date                    2025-01-31 
_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                        249.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IL1 
_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        9GIN 
_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 
A1IL1 N1  N1  N 0 1 N N N N N N -7.373  -4.917 12.272 -0.769 2.332  0.026  N1  A1IL1 1  
A1IL1 C4  C1  C 0 1 Y N N N N N -8.921  -3.076 12.148 1.200  0.828  0.022  C4  A1IL1 2  
A1IL1 C5  C2  C 0 1 Y N N N N N -10.018 -2.416 11.610 1.759  -0.438 -0.000 C5  A1IL1 3  
A1IL1 C6  C3  C 0 1 Y N N N N N -9.245  -4.925 10.575 -0.992 -0.142 -0.041 C6  A1IL1 4  
A1IL1 C10 C4  C 0 1 Y N N N N N -10.344 -4.234 10.062 -0.427 -1.411 -0.074 C10 A1IL1 5  
A1IL1 C17 C5  C 0 1 N N N N N N -9.553  -6.647 7.735  -4.711 -0.736 -0.045 C17 A1IL1 6  
A1IL1 C16 C6  C 0 1 N N N N N N -9.750  -6.946 9.206  -3.245 -1.174 0.001  C16 A1IL1 7  
A1IL1 C2  C7  C 0 1 Y N N N N N -8.540  -4.299 11.643 -0.172 0.978  0.002  C2  A1IL1 8  
A1IL1 C3  C8  C 0 1 N N N N N N -10.434 -1.092 12.159 3.257  -0.598 0.029  C3  A1IL1 9  
A1IL1 C9  C9  C 0 1 Y N N N N N -10.722 -3.005 10.570 0.946  -1.555 -0.048 C9  A1IL1 10 
A1IL1 F11 F1  F 0 1 N N N N N N -10.477 -0.141 11.229 3.692  -0.684 1.356  F11 A1IL1 11 
A1IL1 F12 F2  F 0 1 N N N N N N -11.636 -1.136 12.713 3.614  -1.765 -0.655 F12 A1IL1 12 
A1IL1 F13 F3  F 0 1 N N N N N N -9.612  -0.647 13.105 3.856  0.505  -0.588 F13 A1IL1 13 
A1IL1 N14 N2  N 0 1 N N N N N N -8.885  -6.142 10.054 -2.380 0.007  -0.067 N14 A1IL1 14 
A1IL1 N15 N3  N 0 1 N N N N N N -8.123  -6.761 7.350  -5.578 -1.920 0.023  N15 A1IL1 15 
A1IL1 O7  O1  O 0 1 N N N N N N -6.623  -4.203 12.921 -0.237 3.243  -0.583 O7  A1IL1 16 
A1IL1 O8  O2  O 0 1 N N N N N N -7.207  -6.118 12.132 -1.795 2.535  0.651  O8  A1IL1 17 
A1IL1 H18 H1  H 0 1 N N N N N N -8.367  -2.631 12.961 1.838  1.698  0.060  H18 A1IL1 18 
A1IL1 H20 H2  H 0 1 N N N N N N -10.911 -4.668 9.252  -1.062 -2.284 -0.119 H20 A1IL1 19 
A1IL1 H28 H3  H 0 1 N N N N N N -9.900  -5.624 7.527  -4.921 -0.082 0.801  H28 A1IL1 20 
A1IL1 H27 H4  H 0 1 N N N N N N -10.142 -7.362 7.142  -4.900 -0.199 -0.975 H27 A1IL1 21 
A1IL1 H26 H5  H 0 1 N N N N N N -9.530  -8.009 9.383  -3.056 -1.710 0.930  H26 A1IL1 22 
A1IL1 H25 H6  H 0 1 N N N N N N -10.797 -6.739 9.472  -3.035 -1.828 -0.846 H25 A1IL1 23 
A1IL1 H19 H7  H 0 1 N N N N N N -11.578 -2.496 10.151 1.386  -2.541 -0.066 H19 A1IL1 24 
A1IL1 H21 H8  H 0 1 N N N N N N -8.058  -5.974 9.518  -2.772 0.892  -0.130 H21 A1IL1 25 
A1IL1 H24 H9  H 0 1 N N N N N N -8.022  -6.559 6.376  -6.551 -1.657 -0.006 H24 A1IL1 26 
A1IL1 H23 H10 H 0 1 N N N N N N -7.582  -6.111 7.883  -5.358 -2.572 -0.715 H23 A1IL1 27 
# 
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 
A1IL1 N1  C2  SING N N 1  
A1IL1 N1  O7  DOUB N N 2  
A1IL1 N1  O8  DOUB N N 3  
A1IL1 C2  C4  DOUB Y N 4  
A1IL1 C2  C6  SING Y N 5  
A1IL1 C3  C5  SING N N 6  
A1IL1 C3  F11 SING N N 7  
A1IL1 C3  F12 SING N N 8  
A1IL1 C3  F13 SING N N 9  
A1IL1 C4  C5  SING Y N 10 
A1IL1 C5  C9  DOUB Y N 11 
A1IL1 C6  C10 DOUB Y N 12 
A1IL1 C6  N14 SING N N 13 
A1IL1 C9  C10 SING Y N 14 
A1IL1 N14 C16 SING N N 15 
A1IL1 N15 C17 SING N N 16 
A1IL1 C16 C17 SING N N 17 
A1IL1 C4  H18 SING N N 18 
A1IL1 C10 H20 SING N N 19 
A1IL1 C17 H28 SING N N 20 
A1IL1 C17 H27 SING N N 21 
A1IL1 C16 H26 SING N N 22 
A1IL1 C16 H25 SING N N 23 
A1IL1 C9  H19 SING N N 24 
A1IL1 N14 H21 SING N N 25 
A1IL1 N15 H24 SING N N 26 
A1IL1 N15 H23 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 
A1IL1 InChI            InChI                1.06  "InChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2" 
A1IL1 InChIKey         InChI                1.06  ZKBIYCKAMFKCNV-UHFFFAOYSA-N                                                             
A1IL1 SMILES_CANONICAL CACTVS               3.385 "NCCNc1ccc(cc1[N](=O)=O)C(F)(F)F"                                                       
A1IL1 SMILES           CACTVS               3.385 "NCCNc1ccc(cc1[N](=O)=O)C(F)(F)F"                                                       
A1IL1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(F)(F)F)N(=O)=O)NCCN"                                                       
A1IL1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(F)(F)F)N(=O)=O)NCCN"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IL1 
_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        "~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IL1 "Create component" 2024-08-20 PDBE 
A1IL1 "Initial release"  2025-02-05 RCSB 
# 
