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 
# 
