data_IUO
# 
_chem_comp.id                                    IUO 
_chem_comp.name                                  "(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 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                     2022-04-13 
_chem_comp.pdbx_modified_date                    2023-01-20 
_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                        363.771 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IUO 
_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        7ZGC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
IUO C2  C1  C  0  1 Y N N -33.623 -7.212  -15.080 -3.970 0.350  0.964  C2  IUO 1  
IUO C3  C2  C  0  1 Y N N -33.710 -5.825  -15.231 -3.069 -0.191 1.867  C3  IUO 2  
IUO C4  C3  C  0  1 Y N N -34.037 -5.287  -16.477 -1.988 -0.918 1.414  C4  IUO 3  
IUO C5  C4  C  0  1 Y N N -34.271 -6.159  -17.549 -1.802 -1.107 0.043  C5  IUO 4  
IUO C6  C5  C  0  1 Y N N -34.155 -7.528  -17.395 -2.713 -0.558 -0.861 C6  IUO 5  
IUO C12 C6  C  0  1 N N N -34.575 -5.614  -18.897 -0.647 -1.888 -0.448 C12 IUO 6  
IUO CL1 CL1 CL 0  0 N N N -33.208 -7.975  -13.514 -5.328 1.263  1.542  CL1 IUO 7  
IUO C1  C7  C  0  1 Y N N -33.829 -8.047  -16.156 -3.787 0.170  -0.397 C1  IUO 8  
IUO N7  N1  N  1  1 N N N -33.760 -9.429  -15.986 -4.755 0.752  -1.355 N7  IUO 9  
IUO O8  O1  O  -1 1 N N N -32.742 -10.054 -16.249 -5.704 1.396  -0.946 O8  IUO 10 
IUO O10 O2  O  0  1 N N N -34.912 -10.077 -15.527 -4.601 0.587  -2.551 O10 IUO 11 
IUO O13 O3  O  0  1 N N N -33.692 -4.933  -19.396 -0.816 -2.775 -1.263 O13 IUO 12 
IUO N14 N2  N  0  1 N N N -35.711 -5.871  -19.539 0.592  -1.618 0.007  N14 IUO 13 
IUO C15 C8  C  0  1 N N N -35.934 -5.397  -20.900 0.808  -0.612 1.057  C15 IUO 14 
IUO C17 C9  C  0  1 N N N -37.017 -4.322  -20.814 1.896  0.359  0.586  C17 IUO 15 
IUO C16 C10 C  0  1 N N N -36.820 -6.635  -19.007 1.764  -2.326 -0.530 C16 IUO 16 
IUO C18 C11 C  0  1 N N N -38.002 -5.677  -18.839 2.812  -1.288 -0.945 C18 IUO 17 
IUO N19 N3  N  0  1 N N N -38.139 -4.753  -19.967 3.092  -0.402 0.199  N19 IUO 18 
IUO C20 C12 C  0  1 Y N N -39.397 -4.109  -20.096 4.161  0.454  -0.082 C20 IUO 19 
IUO C21 C13 C  0  1 Y N N -40.660 -4.725  -20.041 5.339  0.363  0.654  C21 IUO 20 
IUO F26 F1  F  0  1 N N N -40.859 -6.058  -19.932 5.451  -0.552 1.641  F26 IUO 21 
IUO C25 C14 C  0  1 Y N N -39.333 -2.721  -20.201 4.053  1.393  -1.098 C25 IUO 22 
IUO C24 C15 C  0  1 Y N N -40.493 -1.966  -20.278 5.114  2.233  -1.377 C24 IUO 23 
IUO C23 C16 C  0  1 Y N N -41.736 -2.583  -20.242 6.283  2.141  -0.645 C23 IUO 24 
IUO C22 C17 C  0  1 Y N N -41.816 -3.957  -20.110 6.394  1.211  0.373  C22 IUO 25 
IUO H1  H1  H  0  1 N N N -33.525 -5.174  -14.389 -3.214 -0.044 2.927  H1  IUO 26 
IUO H2  H2  H  0  1 N N N -34.108 -4.218  -16.612 -1.286 -1.339 2.119  H2  IUO 27 
IUO H3  H3  H  0  1 N N N -34.318 -8.186  -18.236 -2.574 -0.701 -1.923 H3  IUO 28 
IUO H4  H4  H  0  1 N N N -36.271 -6.225  -21.540 -0.118 -0.064 1.236  H4  IUO 29 
IUO H5  H5  H  0  1 N N N -35.007 -4.970  -21.310 1.129  -1.104 1.975  H5  IUO 30 
IUO H6  H6  H  0  1 N N N -36.579 -3.407  -20.389 1.532  0.925  -0.272 H6  IUO 31 
IUO H7  H7  H  0  1 N N N -37.393 -4.112  -21.826 2.147  1.045  1.395  H7  IUO 32 
IUO H8  H8  H  0  1 N N N -37.088 -7.443  -19.704 2.180  -2.980 0.237  H8  IUO 33 
IUO H9  H9  H  0  1 N N N -36.545 -7.067  -18.033 1.469  -2.917 -1.397 H9  IUO 34 
IUO H10 H10 H  0  1 N N N -37.854 -5.092  -17.919 3.729  -1.796 -1.242 H10 IUO 35 
IUO H11 H11 H  0  1 N N N -38.926 -6.268  -18.753 2.432  -0.704 -1.783 H11 IUO 36 
IUO H12 H12 H  0  1 N N N -38.372 -2.229  -20.223 3.141  1.465  -1.671 H12 IUO 37 
IUO H13 H13 H  0  1 N N N -40.429 -0.892  -20.367 5.031  2.961  -2.171 H13 IUO 38 
IUO H14 H14 H  0  1 N N N -42.637 -1.992  -20.317 7.110  2.800  -0.866 H14 IUO 39 
IUO H15 H15 H  0  1 N N N -42.783 -4.436  -20.060 7.308  1.142  0.943  H15 IUO 40 
# 
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 
IUO C15 C17 SING N N 1  
IUO C15 N14 SING N N 2  
IUO C17 N19 SING N N 3  
IUO C24 C23 DOUB Y N 4  
IUO C24 C25 SING Y N 5  
IUO C23 C22 SING Y N 6  
IUO C25 C20 DOUB Y N 7  
IUO C22 C21 DOUB Y N 8  
IUO C20 C21 SING Y N 9  
IUO C20 N19 SING N N 10 
IUO C21 F26 SING N N 11 
IUO N19 C18 SING N N 12 
IUO N14 C16 SING N N 13 
IUO N14 C12 SING N N 14 
IUO O13 C12 DOUB N N 15 
IUO C16 C18 SING N N 16 
IUO C12 C5  SING N N 17 
IUO C5  C6  DOUB Y N 18 
IUO C5  C4  SING Y N 19 
IUO C6  C1  SING Y N 20 
IUO C4  C3  DOUB Y N 21 
IUO O8  N7  SING N N 22 
IUO C1  N7  SING N N 23 
IUO C1  C2  DOUB Y N 24 
IUO N7  O10 DOUB N N 25 
IUO C3  C2  SING Y N 26 
IUO C2  CL1 SING N N 27 
IUO C3  H1  SING N N 28 
IUO C4  H2  SING N N 29 
IUO C6  H3  SING N N 30 
IUO C15 H4  SING N N 31 
IUO C15 H5  SING N N 32 
IUO C17 H6  SING N N 33 
IUO C17 H7  SING N N 34 
IUO C16 H8  SING N N 35 
IUO C16 H9  SING N N 36 
IUO C18 H10 SING N N 37 
IUO C18 H11 SING N N 38 
IUO C25 H12 SING N N 39 
IUO C24 H13 SING N N 40 
IUO C23 H14 SING N N 41 
IUO C22 H15 SING N N 42 
# 
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 
IUO InChI            InChI                1.06  "InChI=1S/C17H15ClFN3O3/c18-13-6-5-12(11-16(13)22(24)25)17(23)21-9-7-20(8-10-21)15-4-2-1-3-14(15)19/h1-6,11H,7-10H2" 
IUO InChIKey         InChI                1.06  LSPJXCGEFJDMHA-UHFFFAOYSA-N                                                                                          
IUO SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F"                                                                   
IUO SMILES           CACTVS               3.385 "[O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCN(CC2)c3ccccc3F"                                                                   
IUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F"                                                             
IUO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)F"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           IUO 
_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        "(4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IUO "Create component"  2022-04-13 PDBE 
IUO "Modify descriptor" 2022-08-22 RCSB 
IUO "Initial release"   2023-01-25 RCSB 
# 
