data_TBQ
#

_chem_comp.id                                   TBQ
_chem_comp.name                                 "(3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H22 Cl N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(R)-tebuconazole"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-10-20
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       307.818
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TBQ
_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       5EAC
_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
TBQ  CL1  CL1  CL  0  0  N  N  N  15.778  11.543  19.062  -6.637   0.520  -0.488  CL1  TBQ   1  
TBQ  C1   C1   C   0  1  Y  N  N  17.763   9.777  18.565  -4.354  -0.935  -0.451  C1   TBQ   2  
TBQ  C2   C2   C   0  1  Y  N  N  18.927   9.367  17.939  -3.018  -1.138  -0.160  C2   TBQ   3  
TBQ  C3   C3   C   0  1  Y  N  N  19.575  10.178  17.016  -2.288  -0.144   0.465  C3   TBQ   4  
TBQ  C4   C4   C   0  1  Y  N  N  19.028  11.423  16.737  -2.894   1.053   0.799  C4   TBQ   5  
TBQ  C5   C5   C   0  1  Y  N  N  17.867  11.849  17.360  -4.229   1.257   0.508  C5   TBQ   6  
TBQ  C6   C6   C   0  1  Y  N  N  17.244  11.016  18.269  -4.959   0.265  -0.122  C6   TBQ   7  
TBQ  C12  C7   C   0  1  N  N  N  20.838   9.703  16.335  -0.832  -0.366   0.783  C12  TBQ   8  
TBQ  C15  C8   C   0  1  N  N  N  21.491  10.737  15.406   0.025   0.101  -0.396  C15  TBQ   9  
TBQ  C18  C9   C   0  1  N  N  R  22.998  10.985  15.668   1.504   0.034  -0.010  C18  TBQ  10  
TBQ  C19  C10  C   0  1  N  N  N  22.995  12.093  16.724   2.354   0.595  -1.151  C19  TBQ  11  
TBQ  N22  N1   N   0  1  Y  N  N  24.269  12.400  17.362   3.736   0.761  -0.694  N22  TBQ  12  
TBQ  C23  C11  C   0  1  Y  N  N  25.025  11.643  18.142   4.843   0.274  -1.282  C23  TBQ  13  
TBQ  N24  N2   N   0  1  Y  N  N  26.115  12.278  18.504   5.876   0.641  -0.568  N24  TBQ  14  
TBQ  C25  C12  C   0  1  Y  N  N  25.966  13.471  17.886   5.471   1.360   0.478  C25  TBQ  15  
TBQ  N26  N3   N   0  1  Y  N  N  24.866  13.609  17.182   4.169   1.465   0.441  N26  TBQ  16  
TBQ  O29  O1   O   0  1  N  N  N  23.615   9.817  16.222   1.723   0.807   1.172  O29  TBQ  17  
TBQ  C31  C13  C   0  1  N  N  N  23.824  11.254  14.374   1.897  -1.421   0.251  C31  TBQ  18  
TBQ  C32  C14  C   0  1  N  N  N  25.327  11.267  14.675   1.124  -2.337  -0.699  C32  TBQ  19  
TBQ  C36  C15  C   0  1  N  N  N  23.576  10.162  13.328   3.399  -1.593   0.016  C36  TBQ  20  
TBQ  C40  C16  C   0  1  N  N  N  23.458  12.616  13.772   1.562  -1.788   1.698  C40  TBQ  21  
TBQ  H1   H1   H   0  1  N  N  N  17.268   9.133  19.277  -4.924  -1.712  -0.939  H1   TBQ  22  
TBQ  H2   H2   H   0  1  N  N  N  19.340   8.397  18.173  -2.544  -2.073  -0.421  H2   TBQ  23  
TBQ  H3   H3   H   0  1  N  N  N  19.516  12.070  16.023  -2.323   1.829   1.288  H3   TBQ  24  
TBQ  H4   H4   H   0  1  N  N  N  17.453  12.822  17.138  -4.702   2.192   0.769  H4   TBQ  25  
TBQ  H5   H5   H   0  1  N  N  N  20.592   8.813  15.738  -0.564   0.201   1.674  H5   TBQ  26  
TBQ  H6   H6   H   0  1  N  N  N  21.567   9.433  17.113  -0.656  -1.427   0.961  H6   TBQ  27  
TBQ  H7   H7   H   0  1  N  N  N  20.960  11.692  15.530  -0.156  -0.545  -1.255  H7   TBQ  28  
TBQ  H8   H8   H   0  1  N  N  N  21.377  10.386  14.370  -0.238   1.128  -0.651  H8   TBQ  29  
TBQ  H9   H9   H   0  1  N  N  N  22.636  13.013  16.239   2.331  -0.094  -1.995  H9   TBQ  30  
TBQ  H10  H10  H   0  1  N  N  N  22.290  11.796  17.515   1.956   1.562  -1.460  H10  TBQ  31  
TBQ  H11  H11  H   0  1  N  N  N  24.777  10.635  18.441   4.874  -0.317  -2.185  H11  TBQ  32  
TBQ  H12  H12  H   0  1  N  N  N  26.702  14.257  17.966   6.115   1.789   1.232  H12  TBQ  33  
TBQ  H13  H13  H   0  1  N  N  N  23.171   9.575  17.026   1.494   1.742   1.079  H13  TBQ  34  
TBQ  H14  H14  H   0  1  N  N  N  25.545  12.042  15.425   1.418  -2.126  -1.727  H14  TBQ  35  
TBQ  H15  H15  H   0  1  N  N  N  25.631  10.284  15.064   1.347  -3.378  -0.463  H15  TBQ  36  
TBQ  H16  H16  H   0  1  N  N  N  25.884  11.484  13.752   0.054  -2.160  -0.584  H16  TBQ  37  
TBQ  H17  H17  H   0  1  N  N  N  23.836   9.181  13.752   3.639  -1.326  -1.013  H17  TBQ  38  
TBQ  H18  H18  H   0  1  N  N  N  22.515  10.166  13.038   3.950  -0.945   0.697  H18  TBQ  39  
TBQ  H19  H19  H   0  1  N  N  N  24.199  10.355  12.442   3.678  -2.632   0.196  H19  TBQ  40  
TBQ  H20  H20  H   0  1  N  N  N  23.633  13.406  14.517   1.923  -2.795   1.911  H20  TBQ  41  
TBQ  H21  H21  H   0  1  N  N  N  24.081  12.804  12.885   2.043  -1.080   2.373  H21  TBQ  42  
TBQ  H22  H22  H   0  1  N  N  N  22.397  12.615  13.481   0.482  -1.751   1.842  H22  TBQ  43  
#   #
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
TBQ  C36  C31  SING  N  N   1  
TBQ  C40  C31  SING  N  N   2  
TBQ  C31  C32  SING  N  N   3  
TBQ  C31  C18  SING  N  N   4  
TBQ  C15  C18  SING  N  N   5  
TBQ  C15  C12  SING  N  N   6  
TBQ  C18  O29  SING  N  N   7  
TBQ  C18  C19  SING  N  N   8  
TBQ  C12  C3   SING  N  N   9  
TBQ  C19  N22  SING  N  N  10  
TBQ  C4   C3   DOUB  Y  N  11  
TBQ  C4   C5   SING  Y  N  12  
TBQ  C3   C2   SING  Y  N  13  
TBQ  N26  N22  SING  Y  N  14  
TBQ  N26  C25  DOUB  Y  N  15  
TBQ  C5   C6   DOUB  Y  N  16  
TBQ  N22  C23  SING  Y  N  17  
TBQ  C25  N24  SING  Y  N  18  
TBQ  C2   C1   DOUB  Y  N  19  
TBQ  C23  N24  DOUB  Y  N  20  
TBQ  C6   C1   SING  Y  N  21  
TBQ  C6   CL1  SING  N  N  22  
TBQ  C1   H1   SING  N  N  23  
TBQ  C2   H2   SING  N  N  24  
TBQ  C4   H3   SING  N  N  25  
TBQ  C5   H4   SING  N  N  26  
TBQ  C12  H5   SING  N  N  27  
TBQ  C12  H6   SING  N  N  28  
TBQ  C15  H7   SING  N  N  29  
TBQ  C15  H8   SING  N  N  30  
TBQ  C19  H9   SING  N  N  31  
TBQ  C19  H10  SING  N  N  32  
TBQ  C23  H11  SING  N  N  33  
TBQ  C25  H12  SING  N  N  34  
TBQ  O29  H13  SING  N  N  35  
TBQ  C32  H14  SING  N  N  36  
TBQ  C32  H15  SING  N  N  37  
TBQ  C32  H16  SING  N  N  38  
TBQ  C36  H17  SING  N  N  39  
TBQ  C36  H18  SING  N  N  40  
TBQ  C36  H19  SING  N  N  41  
TBQ  C40  H20  SING  N  N  42  
TBQ  C40  H21  SING  N  N  43  
TBQ  C40  H22  SING  N  N  44  
#   #
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
TBQ  InChI             InChI                 1.03   "InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1"  
TBQ  InChIKey          InChI                 1.03   PXMNMQRDXWABCY-INIZCTEOSA-N  
TBQ  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)[C@](O)(CCc1ccc(Cl)cc1)Cn2cncn2"  
TBQ  SMILES            CACTVS                3.385  "CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2"  
TBQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "CC(C)(C)[C@](CCc1ccc(cc1)Cl)(Cn2cncn2)O"  
TBQ  SMILES            "OpenEye OEToolkits"  2.0.4  "CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O"  
#
_pdbx_chem_comp_identifier.comp_id          TBQ
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "(3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TBQ  "Create component"  2015-10-20  RCSB  
TBQ  "Initial release"   2016-02-10  RCSB  
TBQ  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TBQ
_pdbx_chem_comp_synonyms.name        "(R)-tebuconazole"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
