data_CL6
#

_chem_comp.id                                   CL6
_chem_comp.name                                 "1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H17 Cl N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CLOTRIMAZOLE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2006-10-26
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  ?
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       344.837
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CL6
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
CL6  CLAY  CLAY  CL  0  0  N  N  N   2.428  -1.108   5.340   2.185  -4.096   3.575  CLAY  CL6   1  
CL6  CAX   CAX   C   0  1  Y  N  N   4.111  -0.584   5.612   3.140  -3.152   4.660  CAX   CL6   2  
CL6  CAV   CAV   C   0  1  Y  N  N   4.886  -0.559   4.456   4.194  -3.768   5.334  CAV   CL6   3  
CL6  CAT   CAT   C   0  1  Y  N  N   6.213  -0.166   4.506   4.983  -3.030   6.217  CAT   CL6   4  
CL6  CAS   CAS   C   0  1  Y  N  N   6.744   0.193   5.738   4.717  -1.677   6.426  CAS   CL6   5  
CL6  CAU   CAU   C   0  1  Y  N  N   5.961   0.168   6.896   3.662  -1.061   5.752  CAU   CL6   6  
CL6  CAW   CAW   C   0  1  Y  N  N   4.619  -0.200   6.866   2.958  -1.851   4.922  CAW   CL6   7  
CL6  CAR   CAR   C   0  1  N  N  N   3.827  -0.235   8.174   1.754  -1.101   4.166  CAR   CL6   8  
CL6  CAC   CAC   C   0  1  Y  N  N   3.555  -1.713   8.356   1.800  -1.079   2.676  CAC   CL6   9  
CL6  CAE   CAE   C   0  1  Y  N  N   2.259  -2.211   8.509   0.755  -0.500   1.955  CAE   CL6  10  
CL6  CAF   CAF   C   0  1  Y  N  N   2.034  -3.579   8.655   0.798  -0.478   0.561  CAF   CL6  11  
CL6  CAD   CAD   C   0  1  Y  N  N   3.111  -4.463   8.639   1.885  -1.036  -0.112  CAD   CL6  12  
CL6  CAB   CAB   C   0  1  Y  N  N   4.414  -3.981   8.485   2.929  -1.615   0.609  CAB   CL6  13  
CL6  CAA   CAA   C   0  1  Y  N  N   4.631  -2.614   8.339   2.887  -1.637   2.003  CAA   CL6  14  
CL6  NAO   NAO   N   0  1  Y  N  N   4.613   0.289   9.364   1.730   0.380   4.571  NAO   CL6  15  
CL6  CAM   CAM   C   0  1  Y  N  N   4.952  -0.373  10.478   2.689   1.222   4.259  CAM   CL6  16  
CL6  NAN   NAN   N   0  1  Y  N  N   5.606   0.432  11.319   2.381   2.404   4.743  NAN   CL6  17  
CL6  CAQ   CAQ   C   0  1  Y  N  N   5.674   1.613  10.744   1.174   2.221   5.370  CAQ   CL6  18  
CL6  CAP   CAP   C   0  1  Y  N  N   5.060   1.538   9.564   0.751   0.917   5.262  CAP   CL6  19  
CL6  CAL   CAL   C   0  1  Y  N  N   2.577   0.635   8.202   0.517  -1.869   4.846  CAL   CL6  20  
CL6  CAK   CAK   C   0  1  Y  N  N   2.184   1.429   7.122  -0.363  -2.421   3.998  CAK   CL6  21  
CL6  CAI   CAI   C   0  1  Y  N  N   1.037   2.219   7.207  -1.436  -3.088   4.589  CAI   CL6  22  
CL6  CAG   CAG   C   0  1  Y  N  N   0.274   2.241   8.379  -1.541  -3.148   5.979  CAG   CL6  23  
CL6  CAH   CAH   C   0  1  Y  N  N   0.657   1.473   9.472  -0.572  -2.541   6.778  CAH   CL6  24  
CL6  CAJ   CAJ   C   0  1  Y  N  N   1.803   0.689   9.372   0.502  -1.874   6.187  CAJ   CL6  25  
CL6  HAV   HAV   H   0  1  N  N  N   4.449  -0.849   3.512   4.414  -4.821   5.182  HAV   CL6  26  
CL6  HAT   HAT   H   0  1  N  N  N   6.818  -0.139   3.612   5.804  -3.510   6.742  HAT   CL6  27  
CL6  HAS   HAS   H   0  1  N  N  N   7.778   0.496   5.803   5.332  -1.103   7.114  HAS   CL6  28  
CL6  HAU   HAU   H   0  1  N  N  N   6.410   0.442   7.839   3.464  -0.006   5.922  HAU   CL6  29  
CL6  HAE   HAE   H   0  1  N  N  N   1.422  -1.529   8.514  -0.095  -0.063   2.470  HAE   CL6  30  
CL6  HAF   HAF   H   0  1  N  N  N   1.028  -3.952   8.780  -0.015  -0.028  -0.001  HAF   CL6  31  
CL6  HAD   HAD   H   0  1  N  N  N   2.938  -5.524   8.746   1.918  -1.020  -1.198  HAD   CL6  32  
CL6  HAB   HAB   H   0  1  N  N  N   5.249  -4.666   8.479   3.776  -2.050   0.084  HAB   CL6  33  
CL6  HAA   HAA   H   0  1  N  N  N   5.637  -2.243   8.211   3.705  -2.090   2.556  HAA   CL6  34  
CL6  HAM   HAM   H   0  1  N  N  N   4.728  -1.412  10.669   3.581   0.983   3.696  HAM   CL6  35  
CL6  HAQ   HAQ   H   0  1  N  N  N   6.146   2.492  11.157   0.670   3.037   5.867  HAQ   CL6  36  
CL6  HAP   HAP   H   0  1  N  N  N   4.940   2.359   8.873  -0.130   0.402   5.617  HAP   CL6  37  
CL6  HAK   HAK   H   0  1  N  N  N   2.771   1.431   6.216  -0.289  -2.380   2.915  HAK   CL6  38  
CL6  HAI   HAI   H   0  1  N  N  N   0.736   2.819   6.361  -2.190  -3.561   3.967  HAI   CL6  39  
CL6  HAG   HAG   H   0  1  N  N  N  -0.613   2.855   8.435  -2.376  -3.667   6.438  HAG   CL6  40  
CL6  HAH   HAH   H   0  1  N  N  N   0.076   1.484  10.382  -0.653  -2.587   7.860  HAH   CL6  41  
CL6  HAJ   HAJ   H   0  1  N  N  N   2.108   0.101  10.225   1.252  -1.404   6.818  HAJ   CL6  42  
#   #
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
CL6  CLAY  CAX  SING  N  N   1  
CL6  CAX   CAV  SING  Y  N   2  
CL6  CAX   CAW  DOUB  Y  N   3  
CL6  CAV   CAT  DOUB  Y  N   4  
CL6  CAV   HAV  SING  N  N   5  
CL6  CAT   CAS  SING  Y  N   6  
CL6  CAT   HAT  SING  N  N   7  
CL6  CAS   CAU  DOUB  Y  N   8  
CL6  CAS   HAS  SING  N  N   9  
CL6  CAU   CAW  SING  Y  N  10  
CL6  CAU   HAU  SING  N  N  11  
CL6  CAW   CAR  SING  N  N  12  
CL6  CAR   CAL  SING  N  N  13  
CL6  CAR   CAC  SING  N  N  14  
CL6  CAR   NAO  SING  N  N  15  
CL6  CAC   CAA  DOUB  Y  N  16  
CL6  CAC   CAE  SING  Y  N  17  
CL6  CAE   CAF  DOUB  Y  N  18  
CL6  CAE   HAE  SING  N  N  19  
CL6  CAF   CAD  SING  Y  N  20  
CL6  CAF   HAF  SING  N  N  21  
CL6  CAD   CAB  DOUB  Y  N  22  
CL6  CAD   HAD  SING  N  N  23  
CL6  CAB   CAA  SING  Y  N  24  
CL6  CAB   HAB  SING  N  N  25  
CL6  CAA   HAA  SING  N  N  26  
CL6  NAO   CAP  SING  Y  N  27  
CL6  NAO   CAM  SING  Y  N  28  
CL6  CAM   NAN  DOUB  Y  N  29  
CL6  CAM   HAM  SING  N  N  30  
CL6  NAN   CAQ  SING  Y  N  31  
CL6  CAQ   CAP  DOUB  Y  N  32  
CL6  CAQ   HAQ  SING  N  N  33  
CL6  CAP   HAP  SING  N  N  34  
CL6  CAL   CAK  SING  Y  N  35  
CL6  CAL   CAJ  DOUB  Y  N  36  
CL6  CAK   CAI  DOUB  Y  N  37  
CL6  CAK   HAK  SING  N  N  38  
CL6  CAI   CAG  SING  Y  N  39  
CL6  CAI   HAI  SING  N  N  40  
CL6  CAG   CAH  DOUB  Y  N  41  
CL6  CAG   HAG  SING  N  N  42  
CL6  CAH   CAJ  SING  Y  N  43  
CL6  CAH   HAH  SING  N  N  44  
CL6  CAJ   HAJ  SING  N  N  45  
#   #
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
CL6  SMILES            ACDLabs               10.04  "Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4"  
CL6  SMILES_CANONICAL  CACTVS                3.341  "Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4"  
CL6  SMILES            CACTVS                3.341  "Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4"  
CL6  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4"  
CL6  SMILES            "OpenEye OEToolkits"  1.5.0  "c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4"  
CL6  InChI             InChI                 1.03   "InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H"  
CL6  InChIKey          InChI                 1.03   VNFPBHJOKIVQEB-UHFFFAOYSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
CL6  "SYSTEMATIC NAME"  ACDLabs               10.04  "1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole"  
CL6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "1-[(2-chlorophenyl)-diphenyl-methyl]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
CL6  "Create component"   2006-10-26  RCSB  
CL6  "Modify descriptor"  2011-06-04  RCSB  
CL6  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CL6
_pdbx_chem_comp_synonyms.name        CLOTRIMAZOLE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
