data_CZE
#

_chem_comp.id                                   CZE
_chem_comp.name                                 "(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H25 Cl N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(S)-dextrocetirizine"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-09-16
_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                       388.888
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CZE
_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       5DQF
_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
CZE  OAC   O1   O   0  1  N  N  N  -22.410  15.319  -15.566   7.854  -0.402   1.871  OAC   CZE   1  
CZE  CBA   C1   C   0  1  N  N  N  -22.843  15.330  -16.738   6.724  -0.772   1.247  CBA   CZE   2  
CZE  OAD   O2   O   0  1  N  N  N  -23.733  16.094  -17.176   6.017  -1.623   1.733  OAD   CZE   3  
CZE  CAZ   C2   C   0  1  N  N  N  -22.210  14.346  -17.705   6.337  -0.126  -0.058  CAZ   CZE   4  
CZE  OAB   O3   O   0  1  N  N  N  -23.153  14.146  -18.788   5.105  -0.684  -0.519  OAB   CZE   5  
CZE  CAO   C3   C   0  1  N  N  N  -24.224  13.198  -18.604   4.647  -0.137  -1.757  CAO   CZE   6  
CZE  CAL   C4   C   0  1  N  N  N  -25.440  13.681  -19.367   3.328  -0.804  -2.152  CAL   CZE   7  
CZE  NAF   N1   N   0  1  N  N  N  -26.645  12.881  -19.013   2.292  -0.461  -1.169  NAF   CZE   8  
CZE  CAJ   C5   C   0  1  N  N  N  -27.803  13.323  -19.786   1.173  -1.413  -1.228  CAJ   CZE   9  
CZE  CAH   C6   C   0  1  N  N  N  -29.057  12.537  -19.380   0.155  -1.068  -0.138  CAH   CZE  10  
CZE  CAI   C7   C   0  1  N  N  N  -26.962  13.021  -17.577   1.818   0.917  -1.363  CAI   CZE  11  
CZE  CAG   C8   C   0  1  N  N  N  -28.262  12.386  -17.171   0.800   1.262  -0.273  CAG   CZE  12  
CZE  NAE   N2   N   0  1  N  N  N  -29.320  12.881  -18.002  -0.318   0.310  -0.332  NAE   CZE  13  
CZE  CAK   C9   C   0  1  N  N  S  -30.628  12.162  -17.587  -1.354   0.653   0.651  CAK   CZE  14  
CZE  CAM   C10  C   0  1  Y  N  N  -31.882  12.698  -18.267  -2.523  -0.286   0.498  CAM   CZE  15  
CZE  CAP   C11  C   0  1  Y  N  N  -32.787  11.815  -18.866  -3.173  -0.768   1.618  CAP   CZE  16  
CZE  CAT   C12  C   0  1  Y  N  N  -33.943  12.312  -19.474  -4.245  -1.630   1.479  CAT   CZE  17  
CZE  CAX   C13  C   0  1  Y  N  N  -34.192  13.690  -19.481  -4.668  -2.009   0.217  CAX   CZE  18  
CZE  CLAA  CL1  CL  0  0  N  N  N  -35.589  14.348  -20.207  -6.014  -3.090   0.041  CLAA  CZE  19  
CZE  CAU   C14  C   0  1  Y  N  N  -33.294  14.566  -18.885  -4.017  -1.525  -0.904  CAU   CZE  20  
CZE  CAQ   C15  C   0  1  Y  N  N  -32.149  14.071  -18.279  -2.949  -0.659  -0.763  CAQ   CZE  21  
CZE  CAN   C16  C   0  1  Y  N  N  -30.869  12.155  -16.072  -1.815   2.070   0.421  CAN   CZE  22  
CZE  CAR   C17  C   0  1  Y  N  N  -30.835  13.339  -15.321  -1.987   2.540  -0.867  CAR   CZE  23  
CZE  CAV   C18  C   0  1  Y  N  N  -31.040  13.329  -13.939  -2.409   3.840  -1.078  CAV   CZE  24  
CZE  CAY   C19  C   0  1  Y  N  N  -31.295  12.129  -13.283  -2.660   4.668  -0.000  CAY   CZE  25  
CZE  CAW   C20  C   0  1  Y  N  N  -31.332  10.948  -14.026  -2.488   4.198   1.288  CAW   CZE  26  
CZE  CAS   C21  C   0  1  Y  N  N  -31.121  10.954  -15.405  -2.070   2.897   1.499  CAS   CZE  27  
CZE  H1    H1   H   0  1  N  N  N  -22.861  15.981  -15.055   8.060  -0.845   2.705  H1    CZE  28  
CZE  H2    H2   H   0  1  N  N  N  -22.012  13.391  -17.196   6.218   0.947   0.090  H2    CZE  29  
CZE  H3    H3   H   0  1  N  N  N  -21.267  14.755  -18.097   7.117  -0.306  -0.798  H3    CZE  30  
CZE  H4    H4   H   0  1  N  N  N  -24.467  13.118  -17.534   4.492   0.936  -1.645  H4    CZE  31  
CZE  H5    H5   H   0  1  N  N  N  -23.916  12.213  -18.985   5.392  -0.318  -2.532  H5    CZE  32  
CZE  H6    H6   H   0  1  N  N  N  -25.249  13.585  -20.446   3.024  -0.453  -3.138  H6    CZE  33  
CZE  H7    H7   H   0  1  N  N  N  -25.624  14.737  -19.119   3.461  -1.886  -2.177  H7    CZE  34  
CZE  H9    H9   H   0  1  N  N  N  -27.606  13.161  -20.856   0.695  -1.351  -2.205  H9    CZE  35  
CZE  H10   H10  H   0  1  N  N  N  -27.973  14.394  -19.602   1.548  -2.424  -1.069  H10   CZE  36  
CZE  H11   H11  H   0  1  N  N  N  -29.909  12.824  -20.014  -0.689  -1.755  -0.199  H11   CZE  37  
CZE  H12   H12  H   0  1  N  N  N  -28.877  11.456  -19.475   0.627  -1.156   0.841  H12   CZE  38  
CZE  H13   H13  H   0  1  N  N  N  -26.153  12.553  -16.997   2.662   1.604  -1.302  H13   CZE  39  
CZE  H14   H14  H   0  1  N  N  N  -27.012  14.093  -17.337   1.346   1.005  -2.342  H14   CZE  40  
CZE  H15   H15  H   0  1  N  N  N  -28.477  12.631  -16.120   1.279   1.200   0.704  H15   CZE  41  
CZE  H16   H16  H   0  1  N  N  N  -28.187  11.294  -17.285   0.426   2.273  -0.432  H16   CZE  42  
CZE  H18   H18  H   0  1  N  N  N  -30.521  11.112  -17.896  -0.945   0.563   1.657  H18   CZE  43  
CZE  H19   H19  H   0  1  N  N  N  -32.593  10.753  -18.859  -2.842  -0.473   2.603  H19   CZE  44  
CZE  H20   H20  H   0  1  N  N  N  -34.644  11.634  -19.938  -4.752  -2.007   2.354  H20   CZE  45  
CZE  H21   H21  H   0  1  N  N  N  -33.487  15.629  -18.893  -4.347  -1.820  -1.889  H21   CZE  46  
CZE  H22   H22  H   0  1  N  N  N  -31.455  14.754  -17.811  -2.441  -0.282  -1.638  H22   CZE  47  
CZE  H23   H23  H   0  1  N  N  N  -30.647  14.277  -15.821  -1.791   1.893  -1.709  H23   CZE  48  
CZE  H24   H24  H   0  1  N  N  N  -31.001  14.252  -13.380  -2.543   4.208  -2.085  H24   CZE  49  
CZE  H25   H25  H   0  1  N  N  N  -31.462  12.112  -12.216  -2.989   5.684  -0.165  H25   CZE  50  
CZE  H26   H26  H   0  1  N  N  N  -31.528  10.012  -13.524  -2.684   4.845   2.130  H26   CZE  51  
CZE  H27   H27  H   0  1  N  N  N  -31.153  10.027  -15.958  -1.940   2.528   2.506  H27   CZE  52  
#   #
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
CZE  CLAA  CAX  SING  N  N   1  
CZE  CAJ   CAH  SING  N  N   2  
CZE  CAJ   NAF  SING  N  N   3  
CZE  CAX   CAT  DOUB  Y  N   4  
CZE  CAX   CAU  SING  Y  N   5  
CZE  CAT   CAP  SING  Y  N   6  
CZE  CAH   NAE  SING  N  N   7  
CZE  CAL   NAF  SING  N  N   8  
CZE  CAL   CAO  SING  N  N   9  
CZE  NAF   CAI  SING  N  N  10  
CZE  CAU   CAQ  DOUB  Y  N  11  
CZE  CAP   CAM  DOUB  Y  N  12  
CZE  OAB   CAO  SING  N  N  13  
CZE  OAB   CAZ  SING  N  N  14  
CZE  CAQ   CAM  SING  Y  N  15  
CZE  CAM   CAK  SING  N  N  16  
CZE  NAE   CAK  SING  N  N  17  
CZE  NAE   CAG  SING  N  N  18  
CZE  CAZ   CBA  SING  N  N  19  
CZE  CAK   CAN  SING  N  N  20  
CZE  CAI   CAG  SING  N  N  21  
CZE  OAD   CBA  DOUB  N  N  22  
CZE  CBA   OAC  SING  N  N  23  
CZE  CAN   CAS  DOUB  Y  N  24  
CZE  CAN   CAR  SING  Y  N  25  
CZE  CAS   CAW  SING  Y  N  26  
CZE  CAR   CAV  DOUB  Y  N  27  
CZE  CAW   CAY  DOUB  Y  N  28  
CZE  CAV   CAY  SING  Y  N  29  
CZE  OAC   H1   SING  N  N  30  
CZE  CAZ   H2   SING  N  N  31  
CZE  CAZ   H3   SING  N  N  32  
CZE  CAO   H4   SING  N  N  33  
CZE  CAO   H5   SING  N  N  34  
CZE  CAL   H6   SING  N  N  35  
CZE  CAL   H7   SING  N  N  36  
CZE  CAJ   H9   SING  N  N  37  
CZE  CAJ   H10  SING  N  N  38  
CZE  CAH   H11  SING  N  N  39  
CZE  CAH   H12  SING  N  N  40  
CZE  CAI   H13  SING  N  N  41  
CZE  CAI   H14  SING  N  N  42  
CZE  CAG   H15  SING  N  N  43  
CZE  CAG   H16  SING  N  N  44  
CZE  CAK   H18  SING  N  N  45  
CZE  CAP   H19  SING  N  N  46  
CZE  CAT   H20  SING  N  N  47  
CZE  CAU   H21  SING  N  N  48  
CZE  CAQ   H22  SING  N  N  49  
CZE  CAR   H23  SING  N  N  50  
CZE  CAV   H24  SING  N  N  51  
CZE  CAY   H25  SING  N  N  52  
CZE  CAW   H26  SING  N  N  53  
CZE  CAS   H27  SING  N  N  54  
#   #
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
CZE  SMILES            ACDLabs               12.01  "OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl"  
CZE  InChI             InChI                 1.03   "InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1"  
CZE  InChIKey          InChI                 1.03   ZKLPARSLTMPFCP-NRFANRHFSA-N  
CZE  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3"  
CZE  SMILES            CACTVS                3.385  "OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(Cl)cc3"  
CZE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O"  
CZE  SMILES            "OpenEye OEToolkits"  1.9.2  "c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O"  
#   #
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
CZE  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid"  
CZE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "2-[2-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CZE  "Create component"  2015-09-16  RCSB  
CZE  "Initial release"   2015-12-23  RCSB  
CZE  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CZE
_pdbx_chem_comp_synonyms.name        "(S)-dextrocetirizine"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
