data_3U7 # _chem_comp.id 3U7 _chem_comp.name "4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-30 _chem_comp.pdbx_modified_date 2015-05-15 _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 371.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3U7 _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 4ROL _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 3U7 C3 C3 C 0 1 N N N 12.669 20.520 40.748 7.142 -2.132 0.036 C3 3U7 1 3U7 C4 C4 C 0 1 N N N 13.522 21.282 41.759 5.638 -2.228 0.031 C4 3U7 2 3U7 C5 C5 C 0 1 N N N 14.980 20.772 41.816 5.038 -0.821 0.021 C5 3U7 3 3U7 C6 C6 C 0 1 N N N 15.581 20.731 43.229 3.511 -0.918 0.016 C6 3U7 4 3U7 C8 C8 C 0 1 Y N N 17.622 22.327 43.118 1.596 0.488 0.001 C8 3U7 5 3U7 C9 C9 C 0 1 Y N N 18.836 22.487 42.260 0.823 -0.668 0.005 C9 3U7 6 3U7 C10 C10 C 0 1 Y N N 19.482 23.756 42.054 -0.550 -0.582 -0.002 C10 3U7 7 3U7 C11 C11 C 0 1 Y N N 18.961 24.963 42.690 -1.171 0.674 -0.012 C11 3U7 8 3U7 C12 C12 C 0 1 Y N N 17.727 24.841 43.564 -0.388 1.837 -0.015 C12 3U7 9 3U7 O1 O1 O 0 1 N N N 13.120 20.078 39.683 7.679 -1.050 0.031 O1 3U7 10 3U7 O2 O2 O 0 1 N N N 11.366 20.347 41.090 7.886 -3.250 0.050 O2 3U7 11 3U7 O7 O7 O 0 1 N N N 17.035 20.965 43.288 2.950 0.396 0.006 O7 3U7 12 3U7 C13 C13 C 0 1 Y N N 17.058 23.542 43.782 0.987 1.738 -0.015 C13 3U7 13 3U7 CL1 CL1 CL 0 0 N N N 15.613 23.401 44.821 1.959 3.177 -0.019 CL1 3U7 14 3U7 CL2 CL2 CL 0 0 N N N 17.073 26.257 44.334 -1.149 3.397 -0.029 CL2 3U7 15 3U7 C16 C16 C 0 1 N N N 19.712 26.344 42.434 -2.635 0.771 -0.019 C16 3U7 16 3U7 O17 O17 O 0 1 N N N 19.618 27.235 43.263 -3.171 1.860 -0.028 O17 3U7 17 3U7 C18 C18 C 0 1 N N N 20.552 26.647 41.212 -3.474 -0.481 -0.016 C18 3U7 18 3U7 C19 C19 C 0 1 N N N 20.525 27.806 40.494 -4.956 -0.102 -0.025 C19 3U7 19 3U7 C20 C20 C 0 1 Y N N 19.448 28.109 39.460 -5.794 -1.355 -0.021 C20 3U7 20 3U7 N21 N21 N 0 1 Y N N 19.381 29.180 38.738 -6.760 -1.653 0.875 N21 3U7 21 3U7 C22 C22 C 0 1 Y N N 18.220 29.159 37.850 -7.274 -2.872 0.525 C22 3U7 22 3U7 C23 C23 C 0 1 Y N N 17.707 27.963 38.194 -6.607 -3.276 -0.573 C23 3U7 23 3U7 N24 N24 N 0 1 Y N N 18.419 27.279 39.172 -5.712 -2.328 -0.887 N24 3U7 24 3U7 H1 H1 H 0 1 N N N 13.532 22.346 41.479 5.311 -2.769 -0.857 H1 3U7 25 3U7 H2 H2 H 0 1 N N N 13.071 21.169 42.756 5.305 -2.759 0.923 H2 3U7 26 3U7 H3 H3 H 0 1 N N N 15.005 19.753 41.401 5.365 -0.280 0.908 H3 3U7 27 3U7 H4 H4 H 0 1 N N N 15.601 21.435 41.197 5.371 -0.290 -0.872 H4 3U7 28 3U7 H5 H5 H 0 1 N N N 15.085 21.504 43.835 3.184 -1.459 -0.872 H5 3U7 29 3U7 H6 H6 H 0 1 N N N 15.376 19.740 43.660 3.178 -1.449 0.908 H6 3U7 30 3U7 H7 H7 H 0 1 N N N 19.245 21.613 41.774 1.302 -1.636 0.012 H7 3U7 31 3U7 H8 H8 H 0 1 N N N 20.358 23.816 41.425 -1.148 -1.481 0.001 H8 3U7 32 3U7 H9 H9 H 0 1 N N N 10.920 19.863 40.405 8.846 -3.138 0.053 H9 3U7 33 3U7 H16 H16 H 0 1 N N N 21.595 26.536 41.543 -3.245 -1.074 -0.901 H16 3U7 34 3U7 H17 H17 H 0 1 N N N 20.310 25.853 40.490 -3.253 -1.064 0.879 H17 3U7 35 3U7 H18 H18 H 0 1 N N N 20.476 28.620 41.232 -5.185 0.490 0.861 H18 3U7 36 3U7 H19 H19 H 0 1 N N N 21.484 27.854 39.958 -5.177 0.480 -0.919 H19 3U7 37 3U7 H20 H20 H 0 1 N N N 20.042 29.930 38.782 -7.036 -1.107 1.627 H20 3U7 38 3U7 H21 H21 H 0 1 N N N 17.876 29.887 37.131 -8.064 -3.407 1.031 H21 3U7 39 3U7 H22 H22 H 0 1 N N N 16.810 27.565 37.744 -6.766 -4.200 -1.109 H22 3U7 40 # 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 3U7 C3 C4 SING N N 1 3U7 C3 O1 DOUB N N 2 3U7 C3 O2 SING N N 3 3U7 C4 C5 SING N N 4 3U7 C5 C6 SING N N 5 3U7 C6 O7 SING N N 6 3U7 C8 C9 DOUB Y N 7 3U7 C8 O7 SING N N 8 3U7 C8 C13 SING Y N 9 3U7 C9 C10 SING Y N 10 3U7 C10 C11 DOUB Y N 11 3U7 C11 C12 SING Y N 12 3U7 C11 C16 SING N N 13 3U7 C12 C13 DOUB Y N 14 3U7 C16 O17 DOUB N N 15 3U7 C16 C18 SING N N 16 3U7 C18 C19 SING N N 17 3U7 C19 C20 SING N N 18 3U7 C20 N21 SING Y N 19 3U7 C20 N24 DOUB Y N 20 3U7 N21 C22 SING Y N 21 3U7 C22 C23 DOUB Y N 22 3U7 C23 N24 SING Y N 23 3U7 C12 CL2 SING N N 24 3U7 C13 CL1 SING N N 25 3U7 C4 H1 SING N N 26 3U7 C4 H2 SING N N 27 3U7 C5 H3 SING N N 28 3U7 C5 H4 SING N N 29 3U7 C6 H5 SING N N 30 3U7 C6 H6 SING N N 31 3U7 C9 H7 SING N N 32 3U7 C10 H8 SING N N 33 3U7 O2 H9 SING N N 34 3U7 C18 H16 SING N N 35 3U7 C18 H17 SING N N 36 3U7 C19 H18 SING N N 37 3U7 C19 H19 SING N N 38 3U7 N21 H20 SING N N 39 3U7 C22 H21 SING N N 40 3U7 C23 H22 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 3U7 SMILES ACDLabs 12.01 "O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2" 3U7 InChI InChI 1.03 "InChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)" 3U7 InChIKey InChI 1.03 LHJXZHKKMFVTIF-UHFFFAOYSA-N 3U7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCOc1ccc(C(=O)CCc2[nH]ccn2)c(Cl)c1Cl" 3U7 SMILES CACTVS 3.385 "OC(=O)CCCOc1ccc(C(=O)CCc2[nH]ccn2)c(Cl)c1Cl" 3U7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1C(=O)CCc2[nH]ccn2)Cl)Cl)OCCCC(=O)O" 3U7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1C(=O)CCc2[nH]ccn2)Cl)Cl)OCCCC(=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 3U7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid" 3U7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2,3-bis(chloranyl)-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy]butanoic 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 3U7 "Create component" 2014-10-30 RCSB 3U7 "Initial release" 2015-05-20 RCSB #