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 #