data_TBX
#

_chem_comp.id                                   TBX
_chem_comp.name                                 "(3~{S})-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                        "(S)-tebuconazole"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-10-20
_chem_comp.pdbx_modified_date                   2020-06-17
_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                    TBX
_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       5EAB
_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
TBX  C1   C1   C   0  1  Y  N  N  11.856   8.650  92.589   4.203   1.390   0.108  C1    TBX   1  
TBX  C2   C2   C   0  1  Y  N  N  10.812   8.878  93.477   2.868   1.264   0.442  C2    TBX   2  
TBX  C3   C3   C   0  1  Y  N  N  10.624  10.126  94.061   2.302   0.009   0.567  C3    TBX   3  
TBX  C4   C4   C   0  1  Y  N  N  11.533  11.130  93.778   3.070  -1.121   0.357  C4    TBX   4  
TBX  C5   C5   C   0  1  Y  N  N  12.580  10.925  92.893   4.406  -0.996   0.023  C5    TBX   5  
TBX  C6   C6   C   0  1  Y  N  N  12.721   9.685  92.319   4.972   0.260  -0.107  C6    TBX   6  
TBX  CL1  CL1  CL  0  0  N  N  N  14.113   9.385  91.316   6.649   0.418  -0.527  CL11  TBX   7  
TBX  C12  C7   C   0  1  N  N  N   9.376  10.442  94.847   0.846  -0.128   0.931  C12   TBX   8  
TBX  C15  C8   C   0  1  N  N  N   8.918   9.297  95.734   0.001  -0.154  -0.344  C15   TBX   9  
TBX  C18  C9   C   0  1  N  N  S   7.894   9.662  96.811  -1.483  -0.105   0.026  C18   TBX  10  
TBX  C19  C10  C   0  1  N  N  N   7.988  11.027  97.419  -2.235   0.754  -0.992  C19   TBX  11  
TBX  N22  N1   N   0  1  Y  N  N   9.337  11.397  97.795  -3.627   0.911  -0.565  N22   TBX  12  
TBX  C23  C11  C   0  1  Y  N  N  10.150  10.816  98.685  -4.100   1.793   0.333  C23   TBX  13  
TBX  N24  N2   N   0  1  Y  N  N  11.321  11.401  98.692  -5.392   1.616   0.434  N24   TBX  14  
TBX  C25  C12  C   0  1  Y  N  N  11.171  12.373  97.762  -5.779   0.634  -0.379  C25   TBX  15  
TBX  N26  N3   N   0  1  Y  N  N   9.990  12.414  97.201  -4.734   0.174  -1.016  N26   TBX  16  
TBX  O29  O1   O   0  1  N  N  N   8.235   8.707  97.823  -1.630   0.462   1.330  O29   TBX  17  
TBX  C31  C13  C   0  1  N  N  N   6.439   9.423  96.465  -2.057  -1.523   0.020  C31   TBX  18  
TBX  C32  C14  C   0  1  N  N  N   5.593   9.384  97.746  -1.109  -2.461   0.770  C32   TBX  19  
TBX  C36  C15  C   0  1  N  N  N   5.899  10.538  95.567  -3.424  -1.524   0.707  C36   TBX  20  
TBX  C40  C16  C   0  1  N  N  N   6.264   8.103  95.706  -2.213  -2.004  -1.425  C40   TBX  21  
TBX  H1   H1   H   0  1  N  N  N  11.985   7.685  92.122   4.645   2.371   0.010  H1    TBX  22  
TBX  H2   H2   H   0  1  N  N  N  10.135   8.072  93.718   2.267   2.146   0.606  H2    TBX  23  
TBX  H3   H3   H   0  1  N  N  N  11.425  12.092  94.256   2.628  -2.101   0.454  H3    TBX  24  
TBX  H4   H4   H   0  1  N  N  N  13.270  11.723  92.660   5.007  -1.878  -0.140  H4    TBX  25  
TBX  H5   H5   H   0  1  N  N  N   9.576  11.317  95.482   0.696  -1.054   1.486  H5    TBX  26  
TBX  H6   H6   H   0  1  N  N  N   8.568  10.680  94.139   0.545   0.718   1.549  H6    TBX  27  
TBX  H7   H7   H   0  1  N  N  N   8.470   8.527  95.088   0.249   0.709  -0.962  H7    TBX  28  
TBX  H8   H8   H   0  1  N  N  N   9.805   8.883  96.237   0.207  -1.070  -0.898  H8    TBX  29  
TBX  H9   H9   H   0  1  N  N  N   7.616  11.761  96.689  -1.763   1.734  -1.059  H9    TBX  30  
TBX  H10  H10  H   0  1  N  N  N   7.356  11.052  98.319  -2.206   0.270  -1.968  H10   TBX  31  
TBX  H11  H11  H   0  1  N  N  N   9.878   9.979  99.311  -3.516   2.521   0.875  H11   TBX  32  
TBX  H12  H12  H   0  1  N  N  N  11.963  13.060  97.504  -6.792   0.278  -0.496  H12   TBX  33  
TBX  H13  H13  H   0  1  N  N  N   7.663   8.821  98.573  -1.287   1.363   1.408  H13   TBX  34  
TBX  H14  H14  H   0  1  N  N  N   5.965   8.588  98.407  -0.993  -2.116   1.797  H14   TBX  35  
TBX  H15  H15  H   0  1  N  N  N   5.665  10.353  98.262  -1.521  -3.470   0.770  H15   TBX  36  
TBX  H16  H16  H   0  1  N  N  N   4.543   9.184  97.486  -0.137  -2.466   0.276  H16   TBX  37  
TBX  H17  H17  H   0  1  N  N  N   6.007  11.506  96.078  -4.128  -0.940   0.115  H17   TBX  38  
TBX  H18  H18  H   0  1  N  N  N   6.466  10.556  94.624  -3.786  -2.548   0.797  H18   TBX  39  
TBX  H19  H19  H   0  1  N  N  N   4.836  10.353  95.353  -3.331  -1.083   1.700  H19   TBX  40  
TBX  H20  H20  H   0  1  N  N  N   6.642   7.273  96.321  -1.230  -2.082  -1.890  H20   TBX  41  
TBX  H21  H21  H   0  1  N  N  N   5.197   7.943  95.490  -2.697  -2.980  -1.433  H21   TBX  42  
TBX  H22  H22  H   0  1  N  N  N   6.827   8.146  94.762  -2.822  -1.291  -1.981  H22   TBX  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
TBX  CL1  C6   SING  N  N   1  
TBX  C6   C1   DOUB  Y  N   2  
TBX  C6   C5   SING  Y  N   3  
TBX  C1   C2   SING  Y  N   4  
TBX  C5   C4   DOUB  Y  N   5  
TBX  C2   C3   DOUB  Y  N   6  
TBX  C4   C3   SING  Y  N   7  
TBX  C3   C12  SING  N  N   8  
TBX  C12  C15  SING  N  N   9  
TBX  C36  C31  SING  N  N  10  
TBX  C40  C31  SING  N  N  11  
TBX  C15  C18  SING  N  N  12  
TBX  C31  C18  SING  N  N  13  
TBX  C31  C32  SING  N  N  14  
TBX  C18  C19  SING  N  N  15  
TBX  C18  O29  SING  N  N  16  
TBX  N26  C25  DOUB  Y  N  17  
TBX  N26  N22  SING  Y  N  18  
TBX  C19  N22  SING  N  N  19  
TBX  C25  N24  SING  Y  N  20  
TBX  N22  C23  SING  Y  N  21  
TBX  C23  N24  DOUB  Y  N  22  
TBX  C1   H1   SING  N  N  23  
TBX  C2   H2   SING  N  N  24  
TBX  C4   H3   SING  N  N  25  
TBX  C5   H4   SING  N  N  26  
TBX  C12  H5   SING  N  N  27  
TBX  C12  H6   SING  N  N  28  
TBX  C15  H7   SING  N  N  29  
TBX  C15  H8   SING  N  N  30  
TBX  C19  H9   SING  N  N  31  
TBX  C19  H10  SING  N  N  32  
TBX  C23  H11  SING  N  N  33  
TBX  C25  H12  SING  N  N  34  
TBX  O29  H13  SING  N  N  35  
TBX  C32  H14  SING  N  N  36  
TBX  C32  H15  SING  N  N  37  
TBX  C32  H16  SING  N  N  38  
TBX  C36  H17  SING  N  N  39  
TBX  C36  H18  SING  N  N  40  
TBX  C36  H19  SING  N  N  41  
TBX  C40  H20  SING  N  N  42  
TBX  C40  H21  SING  N  N  43  
TBX  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
TBX  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-/m1/s1"  
TBX  InChIKey          InChI                 1.03   PXMNMQRDXWABCY-MRXNPFEDSA-N  
TBX  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn2cncn2"  
TBX  SMILES            CACTVS                3.385  "CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2"  
TBX  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "CC(C)(C)[C@@](CCc1ccc(cc1)Cl)(Cn2cncn2)O"  
TBX  SMILES            "OpenEye OEToolkits"  2.0.4  "CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O"  
#
_pdbx_chem_comp_identifier.comp_id          TBX
_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~{S})-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
TBX  "Create component"  2015-10-20  RCSB  
TBX  "Initial release"   2016-02-10  RCSB  
TBX  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TBX
_pdbx_chem_comp_synonyms.name        "(S)-tebuconazole"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
