data_JZE
# 
_chem_comp.id                                    JZE 
_chem_comp.name                                  
;2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H30 Cl4 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-08-19 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        692.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZE 
_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        3IPE 
_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 
JZE C1   C1   C  0 1 N N N 2.017  1.407  4.025  -8.975  -3.003 -0.109 C1   JZE 1  
JZE N1   N1   N  0 1 N N N 1.078  -0.426 6.010  -9.740  -0.568 1.148  N1   JZE 2  
JZE O1   O1   O  0 1 N N N 2.626  1.779  2.993  -8.332  -2.624 0.851  O1   JZE 3  
JZE CL1  CL1  CL 0 0 N N N 0.148  2.810  9.806  -5.597  1.402  3.416  CL1  JZE 4  
JZE C2   C2   C  0 1 Y N N 0.781  0.522  3.863  -10.081 -2.180 -0.627 C2   JZE 5  
JZE N2   N2   N  0 1 N N N -0.681 -0.187 25.876 9.741   -0.550 -1.180 N2   JZE 6  
JZE O2   O2   O  0 1 N N N 2.343  1.715  5.192  -8.671  -4.175 -0.702 O2   JZE 7  
JZE CL2  CL2  CL 0 0 N N N -0.595 -2.561 10.316 -6.233  1.496  -1.956 CL2  JZE 8  
JZE C3   C3   C  0 1 Y N N 0.058  0.611  2.686  -10.790 -2.588 -1.760 C3   JZE 9  
JZE O3   O3   O  0 1 N N N -0.582 0.294  11.161 -4.876  2.008  0.617  O3   JZE 10 
JZE CL3  CL3  CL 0 0 N N N 0.263  -2.678 21.504 5.604   1.520  -3.370 CL3  JZE 11 
JZE C4   C4   C  0 1 Y N N -1.074 -0.171 2.506  -11.824 -1.814 -2.239 C4   JZE 12 
JZE O4   O4   O  0 1 N N N 0.517  0.171  20.551 4.884   2.018  -0.549 O4   JZE 13 
JZE CL4  CL4  CL 0 0 N N N 0.209  2.775  21.926 6.252   1.426  2.000  CL4  JZE 14 
JZE C5   C5   C  0 1 Y N N -1.480 -1.036 3.509  -12.166 -0.630 -1.603 C5   JZE 15 
JZE O5   O5   O  0 1 N N N -1.203 1.691  29.356 8.529   -4.096 0.697  O5   JZE 16 
JZE C6   C6   C  0 1 Y N N -0.764 -1.126 4.698  -11.475 -0.213 -0.484 C6   JZE 17 
JZE O6   O6   O  0 1 N N N -1.836 1.283  27.270 8.356   -2.632 -0.963 O6   JZE 18 
JZE C7   C7   C  0 1 Y N N 0.363  -0.332 4.889  -10.433 -0.983 0.018  C7   JZE 19 
JZE C8   C8   C  0 1 Y N N 0.646  -0.235 7.259  -8.509  0.083  1.013  C8   JZE 20 
JZE C9   C9   C  0 1 Y N N 0.619  1.039  7.805  -7.755  0.384  2.140  C9   JZE 21 
JZE C10  C10  C  0 1 Y N N 0.202  1.211  9.121  -6.539  1.027  2.007  C10  JZE 22 
JZE C11  C11  C  0 1 Y N N 0.294  -1.333 8.039  -8.038  0.425  -0.248 C11  JZE 23 
JZE C12  C12  C  0 1 Y N N -0.132 -1.176 9.355  -6.822  1.069  -0.380 C12  JZE 24 
JZE C13  C13  C  0 1 Y N N -0.161 0.107  9.889  -6.072  1.374  0.747  C13  JZE 25 
JZE C14  C14  C  0 1 N N N 0.422  0.239  12.172 -3.718  1.184  0.462  C14  JZE 26 
JZE C15  C15  C  0 1 N N N -0.351 -0.082 13.454 -2.477  2.069  0.331  C15  JZE 27 
JZE C16  C16  C  0 1 N N N 0.479  -0.007 14.736 -1.237  1.187  0.166  C16  JZE 28 
JZE C17  C17  C  0 1 N N N -0.406 -0.517 15.882 0.004   2.071  0.035  C17  JZE 29 
JZE C18  C18  C  0 1 N N N -0.520 0.440  17.060 1.244   1.189  -0.131 C18  JZE 30 
JZE C19  C19  C  0 1 N N N 0.259  -0.109 18.250 2.485   2.074  -0.262 C19  JZE 31 
JZE C20  C20  C  0 1 N N N -0.510 0.006  19.569 3.724   1.192  -0.427 C20  JZE 32 
JZE C21  C21  C  0 1 Y N N 0.198  0.038  21.862 6.079   1.386  -0.704 C21  JZE 33 
JZE C22  C22  C  0 1 Y N N 0.073  -1.223 22.450 6.545   1.087  -1.977 C22  JZE 34 
JZE C23  C23  C  0 1 Y N N -0.235 -1.309 23.810 7.759   0.446  -2.135 C23  JZE 35 
JZE C24  C24  C  0 1 Y N N 0.048  1.193  22.629 6.833   1.046  0.410  C24  JZE 36 
JZE C25  C25  C  0 1 Y N N -0.248 1.090  23.979 8.047   0.405  0.252  C25  JZE 37 
JZE C26  C26  C  0 1 Y N N -0.375 -0.152 24.578 8.512   0.100  -1.020 C26  JZE 38 
JZE C27  C27  C  0 1 Y N N 0.167  -0.545 26.845 10.438  -1.001 -0.067 C27  JZE 39 
JZE C28  C28  C  0 1 Y N N 1.163  -1.496 26.656 11.505  -0.266 0.434  C28  JZE 40 
JZE C29  C29  C  0 1 Y N N 2.003  -1.849 27.710 12.197  -0.716 1.540  C29  JZE 41 
JZE C30  C30  C  0 1 Y N N 1.846  -1.248 28.955 11.834  -1.901 2.161  C30  JZE 42 
JZE C31  C31  C  0 1 Y N N 0.845  -0.302 29.149 10.778  -2.644 1.680  C31  JZE 43 
JZE C32  C32  C  0 1 Y N N 0.008  0.044  28.094 10.064  -2.199 0.564  C32  JZE 44 
JZE C33  C33  C  0 1 N N N -1.100 1.085  28.264 8.930   -2.985 0.048  C33  JZE 45 
JZE HN1  HN1  H  0 1 N N N 2.043  -0.666 5.904  -10.109 -0.730 2.030  HN1  JZE 46 
JZE HN2  HN2  H  0 1 N N N -1.609 0.073  26.142 10.106  -0.686 -2.068 HN2  JZE 47 
JZE HO2  HO2  H  0 1 N N N 3.115  2.268  5.170  -7.935  -4.678 -0.329 HO2  JZE 48 
JZE H3   H3   H  0 1 N N N 0.375  1.289  1.908  -10.528 -3.509 -2.259 H3   JZE 49 
JZE H4   H4   H  0 1 N N N -1.637 -0.105 1.587  -12.371 -2.130 -3.115 H4   JZE 50 
JZE H5   H5   H  0 1 N N N -2.360 -1.646 3.366  -12.978 -0.030 -1.987 H5   JZE 51 
JZE HO5  HO5  H  0 1 N N N -1.918 2.314  29.307 7.781   -4.579 0.320  HO5  JZE 52 
JZE H6   H6   H  0 1 N N N -1.082 -1.810 5.471  -11.748 0.710  0.005  H6   JZE 53 
JZE H9   H9   H  0 1 N N N 0.919  1.891  7.213  -8.119  0.114  3.121  H9   JZE 54 
JZE H11  H11  H  0 1 N N N 0.352  -2.325 7.615  -8.621  0.188  -1.125 H11  JZE 55 
JZE H14  H14  H  0 1 N N N 1.168  -0.539 11.951 -3.613  0.538  1.334  H14  JZE 56 
JZE H14A H14A H  0 0 N N N 0.955  1.198  12.257 -3.824  0.572  -0.433 H14A JZE 57 
JZE H15  H15  H  0 1 N N N -1.171 0.645  13.542 -2.581  2.715  -0.540 H15  JZE 58 
JZE H15A H15A H  0 0 N N N -0.738 -1.108 13.364 -2.370  2.681  1.227  H15A JZE 59 
JZE H16  H16  H  0 1 N N N 1.379  -0.633 14.643 -1.132  0.540  1.037  H16  JZE 60 
JZE H16A H16A H  0 0 N N N 0.789  1.031  14.928 -1.344  0.575  -0.730 H16A JZE 61 
JZE H17  H17  H  0 1 N N N -1.417 -0.681 15.481 -0.100  2.718  -0.836 H17  JZE 62 
JZE H17A H17A H  0 0 N N N 0.029  -1.457 16.252 0.111   2.683  0.931  H17A JZE 63 
JZE H18  H18  H  0 1 N N N -0.108 1.419  16.775 1.348   0.543  0.741  H18  JZE 64 
JZE H18A H18A H  0 0 N N N -1.579 0.552  17.338 1.137   0.577  -1.026 H18A JZE 65 
JZE H19  H19  H  0 1 N N N 0.471  -1.172 18.064 2.380   2.720  -1.133 H19  JZE 66 
JZE H19A H19A H  0 0 N N N 1.195  0.461  18.344 2.592   2.686  0.634  H19A JZE 67 
JZE H20  H20  H  0 1 N N N -1.110 -0.895 19.763 3.618   0.580  -1.323 H20  JZE 68 
JZE H20A H20A H  0 0 N N N -1.197 0.865  19.559 3.829   0.545  0.444  H20A JZE 69 
JZE H23  H23  H  0 1 N N N -0.366 -2.277 24.270 8.122   0.213  -3.125 H23  JZE 70 
JZE H25  H25  H  0 1 N N N -0.381 1.985  24.568 8.635   0.140  1.119  H25  JZE 71 
JZE H28  H28  H  0 1 N N N 1.286  -1.962 25.690 11.795  0.659  -0.044 H28  JZE 72 
JZE H29  H29  H  0 1 N N N 2.776  -2.589 27.561 13.026  -0.141 1.924  H29  JZE 73 
JZE H30  H30  H  0 1 N N N 2.501  -1.516 29.771 12.382  -2.243 3.026  H30  JZE 74 
JZE H31  H31  H  0 1 N N N 0.718  0.162  30.116 10.500  -3.566 2.167  H31  JZE 75 
# 
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 
JZE O1  C1   DOUB N N 1  
JZE C2  C1   SING N N 2  
JZE C1  O2   SING N N 3  
JZE C7  N1   SING N N 4  
JZE N1  C8   SING N N 5  
JZE N1  HN1  SING N N 6  
JZE C10 CL1  SING N N 7  
JZE C3  C2   DOUB Y N 8  
JZE C2  C7   SING Y N 9  
JZE C26 N2   SING N N 10 
JZE N2  C27  SING N N 11 
JZE N2  HN2  SING N N 12 
JZE O2  HO2  SING N N 13 
JZE C12 CL2  SING N N 14 
JZE C4  C3   SING Y N 15 
JZE C3  H3   SING N N 16 
JZE C13 O3   SING N N 17 
JZE O3  C14  SING N N 18 
JZE CL3 C22  SING N N 19 
JZE C4  C5   DOUB Y N 20 
JZE C4  H4   SING N N 21 
JZE C20 O4   SING N N 22 
JZE O4  C21  SING N N 23 
JZE CL4 C24  SING N N 24 
JZE C5  C6   SING Y N 25 
JZE C5  H5   SING N N 26 
JZE C33 O5   SING N N 27 
JZE O5  HO5  SING N N 28 
JZE C6  C7   DOUB Y N 29 
JZE C6  H6   SING N N 30 
JZE O6  C33  DOUB N N 31 
JZE C8  C9   DOUB Y N 32 
JZE C8  C11  SING Y N 33 
JZE C9  C10  SING Y N 34 
JZE C9  H9   SING N N 35 
JZE C10 C13  DOUB Y N 36 
JZE C11 C12  DOUB Y N 37 
JZE C11 H11  SING N N 38 
JZE C12 C13  SING Y N 39 
JZE C14 C15  SING N N 40 
JZE C14 H14  SING N N 41 
JZE C14 H14A SING N N 42 
JZE C15 C16  SING N N 43 
JZE C15 H15  SING N N 44 
JZE C15 H15A SING N N 45 
JZE C16 C17  SING N N 46 
JZE C16 H16  SING N N 47 
JZE C16 H16A SING N N 48 
JZE C17 C18  SING N N 49 
JZE C17 H17  SING N N 50 
JZE C17 H17A SING N N 51 
JZE C18 C19  SING N N 52 
JZE C18 H18  SING N N 53 
JZE C18 H18A SING N N 54 
JZE C19 C20  SING N N 55 
JZE C19 H19  SING N N 56 
JZE C19 H19A SING N N 57 
JZE C20 H20  SING N N 58 
JZE C20 H20A SING N N 59 
JZE C21 C22  DOUB Y N 60 
JZE C21 C24  SING Y N 61 
JZE C22 C23  SING Y N 62 
JZE C23 C26  DOUB Y N 63 
JZE C23 H23  SING N N 64 
JZE C24 C25  DOUB Y N 65 
JZE C25 C26  SING Y N 66 
JZE C25 H25  SING N N 67 
JZE C28 C27  DOUB Y N 68 
JZE C27 C32  SING Y N 69 
JZE C28 C29  SING Y N 70 
JZE C28 H28  SING N N 71 
JZE C29 C30  DOUB Y N 72 
JZE C29 H29  SING N N 73 
JZE C30 C31  SING Y N 74 
JZE C30 H30  SING N N 75 
JZE C32 C31  DOUB Y N 76 
JZE C31 H31  SING N N 77 
JZE C32 C33  SING N N 78 
# 
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 
JZE SMILES           ACDLabs              11.02 "Clc3cc(cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O" 
JZE SMILES_CANONICAL CACTVS               3.352 "OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2" 
JZE SMILES           CACTVS               3.352 "OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2" 
JZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl" 
JZE SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl" 
JZE InChI            InChI                1.03  
"InChI=1S/C33H30Cl4N2O6/c34-24-16-20(38-28-12-6-4-10-22(28)32(40)41)17-25(35)30(24)44-14-8-2-1-3-9-15-45-31-26(36)18-21(19-27(31)37)39-29-13-7-5-11-23(29)33(42)43/h4-7,10-13,16-19,38-39H,1-3,8-9,14-15H2,(H,40,41)(H,42,43)" 
JZE InChIKey         InChI                1.03  PVJQFPTYHVNSAO-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 
JZE "SYSTEMATIC NAME" ACDLabs              11.02 
;2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
;
JZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[[4-[7-[4-[(2-carboxyphenyl)amino]-2,6-dichloro-phenoxy]heptoxy]-3,5-dichloro-phenyl]amino]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 
JZE "Create component"     2009-08-19 RCSB 
JZE "Modify aromatic_flag" 2011-06-04 RCSB 
JZE "Modify descriptor"    2011-06-04 RCSB 
# 
