data_EZO
#

_chem_comp.id                                   EZO
_chem_comp.name                                 "2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H14 Cl N3 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-27
_chem_comp.pdbx_modified_date                   2021-02-26
_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                       371.841
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EZO
_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       6M2B
_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
EZO  C1   C1   C   0  1  Y  N  N  33.618  -21.630  21.981   4.566   3.058   0.047  C1   EZO   1  
EZO  C2   C2   C   0  1  Y  N  N  32.626  -22.099  21.134   3.179   3.057   0.050  C2   EZO   2  
EZO  C3   C3   C   0  1  Y  N  N  31.395  -22.373  21.653   2.480   1.870   0.037  C3   EZO   3  
EZO  C4   C4   C   0  1  Y  N  N  31.099  -22.171  23.004   3.168   0.654   0.021  C4   EZO   4  
EZO  C5   C5   C   0  1  Y  N  N  32.085  -21.738  23.861   4.579   0.655   0.018  C5   EZO   5  
EZO  C6   C6   C   0  1  Y  N  N  33.337  -21.449  23.331   5.266   1.870   0.032  C6   EZO   6  
EZO  C7   C7   C   0  1  N  N  N  31.878  -21.519  25.332   5.321  -0.617   0.002  C7   EZO   7  
EZO  C12  C8   C   0  1  N  N  N  29.741  -22.469  23.478   2.428  -0.616   0.007  C12  EZO   8  
EZO  C15  C9   C   0  1  Y  N  N  26.479  -22.441  22.283  -0.967  -1.799   0.010  C15  EZO   9  
EZO  O8   O1   O   0  1  N  N  N  31.012  -22.152  25.980   6.664  -0.615   0.120  O8   EZO  10  
EZO  O9   O2   O   0  1  N  N  N  32.636  -20.661  25.970   4.723  -1.668  -0.118  O9   EZO  11  
EZO  N13  N1   N   0  1  N  N  N  28.743  -22.355  22.748   1.132  -0.615   0.120  N13  EZO  12  
EZO  N14  N2   N   0  1  N  N  N  27.466  -22.585  23.205   0.418  -1.815   0.006  N14  EZO  13  
EZO  N16  N3   N   0  1  Y  N  N  25.273  -22.996  22.416  -1.705  -0.732   0.022  N16  EZO  14  
EZO  C17  C10  C   0  1  Y  N  N  24.466  -22.806  21.327  -3.018  -0.910   0.024  C17  EZO  15  
EZO  C18  C11  C   0  1  Y  N  N  25.132  -22.109  20.342  -3.427  -2.191   0.013  C18  EZO  16  
EZO  S19  S1   S   0  1  Y  N  N  26.729  -21.688  20.775  -2.000  -3.225  -0.008  S19  EZO  17  
EZO  C20  C12  C   0  1  Y  N  N  23.130  -23.428  21.211  -3.972   0.227   0.038  C20  EZO  18  
EZO  C21  C13  C   0  1  Y  N  N  22.177  -23.408  22.188  -3.502   1.536  -0.063  C21  EZO  19  
EZO  C22  C14  C   0  1  Y  N  N  20.951  -24.065  22.063  -4.395   2.590  -0.050  C22  EZO  20  
EZO  C23  C15  C   0  1  Y  N  N  20.741  -24.793  20.909  -5.752   2.348   0.062  C23  EZO  21  
EZO  C24  C16  C   0  1  Y  N  N  21.705  -24.830  19.904  -6.223   1.051   0.163  C24  EZO  22  
EZO  C25  C17  C   0  1  Y  N  N  22.914  -24.200  20.049  -5.341  -0.010   0.145  C25  EZO  23  
EZO  CL1  CL1  CL  0  0  N  N  N  22.455  -22.448  23.632  -1.799   1.841  -0.204  CL1  EZO  24  
EZO  C27  C18  C   0  1  N  N  N  27.269  -23.374  24.444   1.136  -3.086  -0.119  C27  EZO  25  
EZO  H1   H1   H   0  1  N  N  N  34.602  -21.407  21.595   5.102   3.995   0.053  H1   EZO  26  
EZO  H2   H2   H   0  1  N  N  N  32.824  -22.245  20.082   2.643   3.995   0.062  H2   EZO  27  
EZO  H3   H3   H   0  1  N  N  N  30.625  -22.758  21.000   1.400   1.879   0.039  H3   EZO  28  
EZO  H4   H4   H   0  1  N  N  N  34.111  -21.074  23.984   6.346   1.880   0.025  H4   EZO  29  
EZO  H5   H5   H   0  1  N  N  N  29.606  -22.799  24.497   2.960  -1.550  -0.096  H5   EZO  30  
EZO  H6   H6   H   0  1  N  N  N  31.045  -21.891  26.893   7.114  -1.467   0.030  H6   EZO  31  
EZO  H7   H7   H   0  1  N  N  N  24.688  -21.854  19.391  -4.453  -2.528   0.012  H7   EZO  32  
EZO  H8   H8   H   0  1  N  N  N  20.199  -24.006  22.836  -4.033   3.604  -0.127  H8   EZO  33  
EZO  H9   H9   H   0  1  N  N  N  19.818  -25.340  20.784  -6.447   3.175   0.072  H9   EZO  34  
EZO  H10  H10  H   0  1  N  N  N  21.495  -25.367  18.991  -7.284   0.868   0.246  H10  EZO  35  
EZO  H11  H11  H   0  1  N  N  N  23.681  -24.292  19.294  -5.710  -1.022   0.223  H11  EZO  36  
EZO  H12  H12  H   0  1  N  N  N  28.193  -23.356  25.041   1.312  -3.302  -1.173  H12  EZO  37  
EZO  H13  H13  H   0  1  N  N  N  26.446  -22.938  25.029   2.091  -3.016   0.402  H13  EZO  38  
EZO  H14  H14  H   0  1  N  N  N  27.022  -24.413  24.181   0.540  -3.885   0.321  H14  EZO  39  
#   #
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
EZO  C24  C25  DOUB  Y  N   1  
EZO  C24  C23  SING  Y  N   2  
EZO  C25  C20  SING  Y  N   3  
EZO  C18  S19  SING  Y  N   4  
EZO  C18  C17  DOUB  Y  N   5  
EZO  S19  C15  SING  Y  N   6  
EZO  C23  C22  DOUB  Y  N   7  
EZO  C2   C3   DOUB  Y  N   8  
EZO  C2   C1   SING  Y  N   9  
EZO  C20  C17  SING  N  N  10  
EZO  C20  C21  DOUB  Y  N  11  
EZO  C17  N16  SING  Y  N  12  
EZO  C3   C4   SING  Y  N  13  
EZO  C1   C6   DOUB  Y  N  14  
EZO  C22  C21  SING  Y  N  15  
EZO  C21  CL1  SING  N  N  16  
EZO  C15  N16  DOUB  Y  N  17  
EZO  C15  N14  SING  N  N  18  
EZO  N13  N14  SING  N  N  19  
EZO  N13  C12  DOUB  N  E  20  
EZO  C4   C12  SING  N  N  21  
EZO  C4   C5   DOUB  Y  N  22  
EZO  N14  C27  SING  N  N  23  
EZO  C6   C5   SING  Y  N  24  
EZO  C5   C7   SING  N  N  25  
EZO  C7   O9   DOUB  N  N  26  
EZO  C7   O8   SING  N  N  27  
EZO  C1   H1   SING  N  N  28  
EZO  C2   H2   SING  N  N  29  
EZO  C3   H3   SING  N  N  30  
EZO  C6   H4   SING  N  N  31  
EZO  C12  H5   SING  N  N  32  
EZO  O8   H6   SING  N  N  33  
EZO  C18  H7   SING  N  N  34  
EZO  C22  H8   SING  N  N  35  
EZO  C23  H9   SING  N  N  36  
EZO  C24  H10  SING  N  N  37  
EZO  C25  H11  SING  N  N  38  
EZO  C27  H12  SING  N  N  39  
EZO  C27  H13  SING  N  N  40  
EZO  C27  H14  SING  N  N  41  
#   #
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
EZO  InChI             InChI                 1.03   "InChI=1S/C18H14ClN3O2S/c1-22(20-10-12-6-2-3-7-13(12)17(23)24)18-21-16(11-25-18)14-8-4-5-9-15(14)19/h2-11H,1H3,(H,23,24)/b20-10+"  
EZO  InChIKey          InChI                 1.03   MWIQPUXVXAVFRM-KEBDBYFISA-N  
EZO  SMILES_CANONICAL  CACTVS                3.385  "CN(\N=C\c1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl"  
EZO  SMILES            CACTVS                3.385  "CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl"  
EZO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O)O"  
EZO  SMILES            "OpenEye OEToolkits"  2.0.7  "CN(c1nc(cs1)c2ccccc2Cl)N=Cc3ccccc3C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EZO
_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       "2-[(~{E})-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic 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
EZO  "Create component"  2020-02-27  PDBJ  
EZO  "Initial release"   2021-03-03  RCSB  
##
