data_FZ3
#

_chem_comp.id                                   FZ3
_chem_comp.name                                 "1-[3-(4-chlorophenyl)propyl]imidazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H13 Cl N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-08
_chem_comp.pdbx_modified_date                   2020-11-27
_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                       220.698
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FZ3
_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       7CID
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
FZ3  CL1  CL1  CL  0  0  N  N  N  9.746  -12.158  -23.671  -5.181  -0.998  -0.015  CL15  FZ3   1  
FZ3  C01  C1   C   0  1  Y  N  N  8.299  -11.812  -22.806  -3.620  -0.240  -0.003  C01   FZ3   2  
FZ3  C02  C2   C   0  1  Y  N  N  8.026  -12.566  -21.693  -2.998   0.045   1.199  C02   FZ3   3  
FZ3  C03  C3   C   0  1  Y  N  N  6.888  -12.339  -20.950  -1.754   0.649   1.208  C03   FZ3   4  
FZ3  C04  C4   C   0  1  Y  N  N  5.969  -11.363  -21.298  -1.133   0.968   0.015  C04   FZ3   5  
FZ3  C05  C5   C   0  1  Y  N  N  6.247  -10.585  -22.439  -1.754   0.684  -1.186  C05   FZ3   6  
FZ3  C06  C6   C   0  1  Y  N  N  7.418  -10.814  -23.185  -2.994   0.075  -1.196  C06   FZ3   7  
FZ3  C07  C7   C   0  1  N  N  N  4.816  -11.205  -20.506   0.223   1.627   0.026  C07   FZ3   8  
FZ3  C08  C8   C   0  1  N  N  N  4.885   -9.902  -19.713   1.312   0.553   0.010  C08   FZ3   9  
FZ3  C09  C9   C   0  1  N  N  N  3.966   -9.858  -18.495   2.688   1.221   0.021  C09   FZ3  10  
FZ3  N10  N1   N   0  1  Y  N  N  4.385   -8.708  -17.651   3.731   0.192   0.006  N10   FZ3  11  
FZ3  C11  C10  C   0  1  Y  N  N  4.590   -7.466  -18.091   4.305  -0.398   1.099  C11   FZ3  12  
FZ3  C12  C11  C   0  1  Y  N  N  4.959   -6.713  -17.060   5.209  -1.281   0.636  C12   FZ3  13  
FZ3  N13  N2   N   0  1  Y  N  N  5.020   -7.491  -15.989   5.188  -1.232  -0.705  N13   FZ3  14  
FZ3  C14  C12  C   0  1  Y  N  N  4.673   -8.723  -16.350   4.302  -0.355  -1.089  C14   FZ3  15  
FZ3  H1   H1   H   0  1  N  N  N  8.711  -13.346  -21.396  -3.484  -0.204   2.131  H1    FZ3  16  
FZ3  H2   H2   H   0  1  N  N  N  6.707  -12.940  -20.071  -1.269   0.871   2.147  H2    FZ3  17  
FZ3  H3   H3   H   0  1  N  N  N  5.559   -9.810  -22.742  -1.268   0.934  -2.118  H3    FZ3  18  
FZ3  H4   H4   H   0  1  N  N  N  7.630  -10.210  -24.055  -3.477  -0.152  -2.135  H4    FZ3  19  
FZ3  H5   H5   H   0  1  N  N  N  3.930  -11.186  -21.157   0.325   2.261  -0.855  H5    FZ3  20  
FZ3  H6   H6   H   0  1  N  N  N  4.739  -12.051  -19.807   0.325   2.235   0.925  H6    FZ3  21  
FZ3  H7   H7   H   0  1  N  N  N  5.920   -9.763  -19.368   1.209  -0.082   0.891  H7    FZ3  22  
FZ3  H8   H8   H   0  1  N  N  N  4.608   -9.075  -20.384   1.210  -0.055  -0.889  H8    FZ3  23  
FZ3  H9   H9   H   0  1  N  N  N  2.923   -9.725  -18.818   2.791   1.855  -0.860  H9    FZ3  24  
FZ3  H10  H10  H   0  1  N  N  N  4.056  -10.794  -17.924   2.790   1.829   0.920  H10   FZ3  25  
FZ3  H11  H11  H   0  1  N  N  N  4.476   -7.130  -19.111   4.077  -0.194   2.135  H11   FZ3  26  
FZ3  H12  H12  H   0  1  N  N  N  5.172   -5.655  -17.090   5.841  -1.918   1.237  H12   FZ3  27  
FZ3  H13  H13  H   0  1  N  N  N  4.632   -9.586  -15.702   4.065  -0.106  -2.113  H13   FZ3  28  
#   #
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
FZ3  CL1  C01  SING  N  N   1  
FZ3  C06  C01  DOUB  Y  N   2  
FZ3  C06  C05  SING  Y  N   3  
FZ3  C01  C02  SING  Y  N   4  
FZ3  C05  C04  DOUB  Y  N   5  
FZ3  C02  C03  DOUB  Y  N   6  
FZ3  C04  C03  SING  Y  N   7  
FZ3  C04  C07  SING  N  N   8  
FZ3  C07  C08  SING  N  N   9  
FZ3  C08  C09  SING  N  N  10  
FZ3  C09  N10  SING  N  N  11  
FZ3  C11  N10  SING  Y  N  12  
FZ3  C11  C12  DOUB  Y  N  13  
FZ3  N10  C14  SING  Y  N  14  
FZ3  C12  N13  SING  Y  N  15  
FZ3  C14  N13  DOUB  Y  N  16  
FZ3  C02  H1   SING  N  N  17  
FZ3  C03  H2   SING  N  N  18  
FZ3  C05  H3   SING  N  N  19  
FZ3  C06  H4   SING  N  N  20  
FZ3  C07  H5   SING  N  N  21  
FZ3  C07  H6   SING  N  N  22  
FZ3  C08  H7   SING  N  N  23  
FZ3  C08  H8   SING  N  N  24  
FZ3  C09  H9   SING  N  N  25  
FZ3  C09  H10  SING  N  N  26  
FZ3  C11  H11  SING  N  N  27  
FZ3  C12  H12  SING  N  N  28  
FZ3  C14  H13  SING  N  N  29  
#   #
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
FZ3  InChI             InChI                 1.03   "InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2"  
FZ3  InChIKey          InChI                 1.03   CLJJKXWBLJQDDT-UHFFFAOYSA-N  
FZ3  SMILES_CANONICAL  CACTVS                3.385  "Clc1ccc(CCCn2ccnc2)cc1"  
FZ3  SMILES            CACTVS                3.385  "Clc1ccc(CCCn2ccnc2)cc1"  
FZ3  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CCCn2ccnc2)Cl"  
FZ3  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1CCCn2ccnc2)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          FZ3
_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-[3-(4-chlorophenyl)propyl]imidazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FZ3  "Create component"  2020-07-08  PDBJ  
FZ3  "Initial release"   2020-12-02  RCSB  
##
