data_GNI # _chem_comp.id GNI _chem_comp.name "(3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENYL-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 Cl2 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 511.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GNI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2J14 _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 GNI O11 O11 O 0 1 N N N -2.118 -6.615 2.613 2.718 -3.870 3.823 O11 GNI 1 GNI C10 C10 C 0 1 N N N -2.160 -6.748 1.391 2.894 -3.194 4.866 C10 GNI 2 GNI N20 N20 N 0 1 Y N N -5.415 -5.776 -0.051 1.169 -0.185 6.069 N20 GNI 3 GNI C21 C21 C 0 1 Y N N -4.698 -6.297 0.943 1.805 -1.340 6.280 C21 GNI 4 GNI C28 C28 C 0 1 Y N N -0.599 -13.960 -0.428 1.478 -8.578 9.888 C28 GNI 5 GNI C27 C27 C 0 1 Y N N -1.389 -13.108 -1.196 2.764 -8.226 10.297 C27 GNI 6 GNI C26 C26 C 0 1 Y N N -1.285 -11.728 -1.043 3.481 -7.260 9.591 C26 GNI 7 GNI C25 C25 C 0 1 Y N N -0.389 -11.191 -0.122 2.908 -6.650 8.480 C25 GNI 8 GNI C24 C24 C 0 1 Y N N 0.399 -12.047 0.645 1.625 -6.997 8.067 C24 GNI 9 GNI C23 C23 C 0 1 Y N N 0.297 -13.427 0.494 0.908 -7.963 8.773 C23 GNI 10 GNI C13 C13 C 0 1 Y N N -3.282 -5.670 -0.684 1.756 -1.100 4.118 C13 GNI 11 GNI C14 C14 C 0 1 Y N N -2.146 -5.499 -1.469 1.800 -1.079 2.676 C14 GNI 12 GNI C19 C19 C 0 1 Y N N -2.157 -5.935 -2.791 0.766 -1.656 1.938 C19 GNI 13 GNI C18 C18 C 0 1 Y N N -1.030 -5.774 -3.592 0.808 -1.634 0.544 C18 GNI 14 GNI C17 C17 C 0 1 Y N N 0.111 -5.173 -3.067 1.884 -1.036 -0.112 C17 GNI 15 GNI C16 C16 C 0 1 Y N N 0.125 -4.737 -1.746 2.918 -0.459 0.626 C16 GNI 16 GNI C15 C15 C 0 1 Y N N -1.003 -4.901 -0.947 2.875 -0.480 2.020 C15 GNI 17 GNI N9 N9 N 0 1 N N N -1.182 -7.284 0.666 3.804 -3.615 5.856 N9 GNI 18 GNI C8 C8 C 0 1 N N N 0.047 -7.826 1.262 4.597 -4.821 5.774 C8 GNI 19 GNI C7 C7 C 0 1 N N N -0.042 -9.353 1.289 3.832 -5.976 6.395 C7 GNI 20 GNI C5 C5 C 0 1 Y N N -6.253 -7.941 4.460 2.432 -2.740 10.218 C5 GNI 21 GNI C4 C4 C 0 1 Y N N -6.894 -8.141 3.240 1.275 -3.097 9.526 C4 GNI 22 GNI C3 C3 C 0 1 Y N N -6.367 -7.580 2.081 1.068 -2.635 8.227 C3 GNI 23 GNI C30 C30 C 0 1 Y N N -5.088 -7.182 4.517 3.383 -1.921 9.609 C30 GNI 24 GNI C31 C31 C 0 1 Y N N -4.565 -6.623 3.353 3.177 -1.459 8.309 C31 GNI 25 GNI O O O 0 1 N N N -3.990 -5.172 7.339 5.588 -3.566 9.461 O GNI 26 GNI C C C 0 1 N N N -4.797 -5.672 6.527 5.726 -2.537 10.110 C GNI 27 GNI O3 O3 O 0 1 N N N -5.914 -5.199 6.224 6.887 -2.192 10.720 O3 GNI 28 GNI C2 C2 C 0 1 N N N -4.376 -6.983 5.857 4.621 -1.539 10.349 C2 GNI 29 GNI C9 C9 C 0 1 Y N N -5.202 -6.821 2.130 2.020 -1.817 7.621 C9 GNI 30 GNI O13 O13 O 0 1 Y N N -4.550 -5.374 -1.092 1.141 -0.037 4.688 O13 GNI 31 GNI C12 C12 C 0 1 Y N N -3.356 -6.246 0.578 2.198 -1.960 5.081 C12 GNI 32 GNI O21 O21 O 0 1 N N N -0.258 -9.836 -0.046 3.588 -5.697 7.768 O21 GNI 33 GNI CL26 CL26 CL 0 0 N N N -0.729 -15.674 -0.621 0.593 -9.771 10.757 CL26 GNI 34 GNI CL29 CL29 CL 0 0 N N N -2.280 -10.679 -1.992 5.070 -6.843 10.119 CL29 GNI 35 GNI H9 H9 H 0 1 N N N -1.290 -7.320 -0.348 3.966 -3.010 6.654 H9 GNI 36 GNI H27 H27 H 0 1 N N N -2.099 -13.528 -1.928 3.208 -8.707 11.167 H27 GNI 37 GNI H23 H23 H 0 1 N N N 0.925 -14.097 1.104 -0.093 -8.227 8.442 H23 GNI 38 GNI H24 H24 H 0 1 N N N 1.109 -11.628 1.378 1.175 -6.522 7.199 H24 GNI 39 GNI H19 H19 H 0 1 N N N -3.062 -6.410 -3.205 -0.079 -2.126 2.435 H19 GNI 40 GNI H15 H15 H 0 1 N N N -0.991 -4.557 0.101 3.689 -0.026 2.580 H15 GNI 41 GNI H18 H18 H 0 1 N N N -1.041 -6.121 -4.639 0.004 -2.085 -0.030 H18 GNI 42 GNI H17 H17 H 0 1 N N N 1.005 -5.042 -3.700 1.917 -1.019 -1.198 H17 GNI 43 GNI H16 H16 H 0 1 N N N 1.030 -4.261 -1.332 3.755 0.008 0.115 H16 GNI 44 GNI H8C1 1H8C H 0 0 N N N 0.256 -7.395 2.269 5.543 -4.646 6.296 H8C1 GNI 45 GNI H8C2 2H8C H 0 0 N N N 0.965 -7.464 0.744 4.802 -5.024 4.719 H8C2 GNI 46 GNI H7C1 1H7C H 0 0 N N N 0.849 -9.821 1.770 4.426 -6.893 6.337 H7C1 GNI 47 GNI H7C2 2H7C H 0 0 N N N -0.816 -9.720 2.003 2.873 -6.140 5.893 H7C2 GNI 48 GNI H5 H5 H 0 1 N N N -6.668 -8.384 5.381 2.585 -3.104 11.230 H5 GNI 49 GNI H4 H4 H 0 1 N N N -7.817 -8.743 3.193 0.534 -3.735 10.000 H4 GNI 50 GNI H3 H3 H 0 1 N N N -6.877 -7.738 1.116 0.160 -2.923 7.701 H3 GNI 51 GNI H31 H31 H 0 1 N N N -3.642 -6.021 3.400 3.922 -0.820 7.840 H31 GNI 52 GNI H2C1 1H2C H 0 0 N N N -3.269 -7.046 5.744 4.439 -1.439 11.426 H2C1 GNI 53 GNI H2C2 2H2C H 0 0 N N N -4.530 -7.855 6.534 4.985 -0.554 10.029 H2C2 GNI 54 GNI HA HA H 0 1 N N N -6.060 -4.395 6.708 7.625 -2.828 10.608 HA GNI 55 # 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 GNI O11 C10 DOUB N N 1 GNI C10 N9 SING N N 2 GNI C10 C12 SING N N 3 GNI N20 C21 DOUB Y N 4 GNI N20 O13 SING Y N 5 GNI C21 C9 SING Y N 6 GNI C21 C12 SING Y N 7 GNI C28 C27 DOUB Y N 8 GNI C28 C23 SING Y N 9 GNI C28 CL26 SING N N 10 GNI C27 C26 SING Y N 11 GNI C27 H27 SING N N 12 GNI C26 C25 DOUB Y N 13 GNI C26 CL29 SING N N 14 GNI C25 C24 SING Y N 15 GNI C25 O21 SING N N 16 GNI C24 C23 DOUB Y N 17 GNI C24 H24 SING N N 18 GNI C23 H23 SING N N 19 GNI C13 C14 SING Y N 20 GNI C13 O13 SING Y N 21 GNI C13 C12 DOUB Y N 22 GNI C14 C19 SING Y N 23 GNI C14 C15 DOUB Y N 24 GNI C19 C18 DOUB Y N 25 GNI C19 H19 SING N N 26 GNI C18 C17 SING Y N 27 GNI C18 H18 SING N N 28 GNI C17 C16 DOUB Y N 29 GNI C17 H17 SING N N 30 GNI C16 C15 SING Y N 31 GNI C16 H16 SING N N 32 GNI C15 H15 SING N N 33 GNI N9 C8 SING N N 34 GNI N9 H9 SING N N 35 GNI C8 C7 SING N N 36 GNI C8 H8C1 SING N N 37 GNI C8 H8C2 SING N N 38 GNI C7 O21 SING N N 39 GNI C7 H7C1 SING N N 40 GNI C7 H7C2 SING N N 41 GNI C5 C4 DOUB Y N 42 GNI C5 C30 SING Y N 43 GNI C5 H5 SING N N 44 GNI C4 C3 SING Y N 45 GNI C4 H4 SING N N 46 GNI C3 C9 DOUB Y N 47 GNI C3 H3 SING N N 48 GNI C30 C31 DOUB Y N 49 GNI C30 C2 SING N N 50 GNI C31 C9 SING Y N 51 GNI C31 H31 SING N N 52 GNI O C DOUB N N 53 GNI C O3 SING N N 54 GNI C C2 SING N N 55 GNI O3 HA SING N N 56 GNI C2 H2C1 SING N N 57 GNI C2 H2C2 SING N N 58 # 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 GNI SMILES ACDLabs 10.04 "Clc4ccc(OCCNC(=O)c2c(onc2c1cc(ccc1)CC(=O)O)c3ccccc3)c(Cl)c4" GNI SMILES_CANONICAL CACTVS 3.341 "OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl" GNI SMILES CACTVS 3.341 "OC(=O)Cc1cccc(c1)c2noc(c3ccccc3)c2C(=O)NCCOc4ccc(Cl)cc4Cl" GNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c(no2)c3cccc(c3)CC(=O)O)C(=O)NCCOc4ccc(cc4Cl)Cl" GNI SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c(no2)c3cccc(c3)CC(=O)O)C(=O)NCCOc4ccc(cc4Cl)Cl" GNI InChI InChI 1.03 "InChI=1S/C26H20Cl2N2O5/c27-19-9-10-21(20(28)15-19)34-12-11-29-26(33)23-24(18-8-4-5-16(13-18)14-22(31)32)30-35-25(23)17-6-2-1-3-7-17/h1-10,13,15H,11-12,14H2,(H,29,33)(H,31,32)" GNI InChIKey InChI 1.03 HINPKGVWVQYESB-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 GNI "SYSTEMATIC NAME" ACDLabs 10.04 "[3-(4-{[2-(2,4-dichlorophenoxy)ethyl]carbamoyl}-5-phenylisoxazol-3-yl)phenyl]acetic acid" GNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]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 GNI "Create component" 2006-08-08 RCSB GNI "Modify aromatic_flag" 2011-06-04 RCSB GNI "Modify descriptor" 2011-06-04 RCSB #