data_P60
# 
_chem_comp.id                                    P60 
_chem_comp.name                                  "5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-17 
_chem_comp.pdbx_modified_date                    2017-03-24 
_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                        207.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P60 
_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        5FZM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
P60 C01  C01  C 0 1 Y N N 86.305 61.186 11.138 2.392  -1.605 0.941  C01  P60 1  
P60 C02  C02  C 0 1 Y N N 86.064 59.927 11.652 3.391  -0.986 0.211  C02  P60 2  
P60 C03  C03  C 0 1 Y N N 84.817 59.639 12.190 3.129  0.180  -0.484 C03  P60 3  
P60 C04  C04  C 0 1 Y N N 83.807 60.594 12.220 1.863  0.736  -0.454 C04  P60 4  
P60 C05  C05  C 0 1 Y N N 84.045 61.879 11.719 0.849  0.114  0.281  C05  P60 5  
P60 C06  C06  C 0 1 Y N N 85.299 62.145 11.167 1.124  -1.064 0.980  C06  P60 6  
P60 C07  C07  C 0 1 Y N N 83.025 62.850 11.728 -0.504 0.699  0.320  C07  P60 7  
P60 C08  C08  C 0 1 Y N N 83.088 64.243 11.920 -1.697 0.054  0.028  C08  P60 8  
P60 C09  C09  C 0 1 N N N 84.315 65.099 12.196 -1.858 -1.348 -0.380 C09  P60 9  
P60 O10  O10  O 0 1 N N N 84.263 66.342 11.994 -0.878 -2.036 -0.590 O10  P60 10 
P60 O11  O11  O 0 1 N N N 85.376 64.586 12.641 -3.092 -1.872 -0.521 O11  P60 11 
P60 N12  N12  N 0 1 Y N N 81.836 64.743 11.823 -2.688 0.970  0.193  N12  P60 12 
P60 C13  C13  C 0 1 Y N N 80.996 63.734 11.572 -2.158 2.098  0.558  C13  P60 13 
P60 O14  O14  O 0 1 Y N N 81.710 62.578 11.508 -0.827 1.965  0.650  O14  P60 14 
P60 F15  F15  F 0 1 N N N 82.617 60.262 12.755 1.607  1.875  -1.133 F15  P60 15 
P60 H01  H01  H 0 1 N N N 87.270 61.424 10.716 2.604  -2.518 1.478  H01  P60 16 
P60 H02  H02  H 0 1 N N N 86.838 59.174 11.636 4.382  -1.415 0.185  H02  P60 17 
P60 H03  H03  H 0 1 N N N 84.628 58.655 12.593 3.914  0.658  -1.051 H03  P60 18 
P60 H06  H06  H 0 1 N N N 85.493 63.123 10.751 0.346  -1.549 1.551  H06  P60 19 
P60 HO11 HO11 H 0 0 N N N 86.028 65.265 12.767 -3.148 -2.799 -0.791 HO11 P60 20 
P60 H13  H13  H 0 1 N N N 79.928 63.822 11.442 -2.707 3.005  0.761  H13  P60 21 
# 
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 
P60 C01 C06  DOUB Y N 1  
P60 C01 C02  SING Y N 2  
P60 C01 H01  SING N N 3  
P60 C02 C03  DOUB Y N 4  
P60 C02 H02  SING N N 5  
P60 C03 C04  SING Y N 6  
P60 C03 H03  SING N N 7  
P60 C05 C04  DOUB Y N 8  
P60 C04 F15  SING N N 9  
P60 C06 C05  SING Y N 10 
P60 C05 C07  SING N N 11 
P60 C06 H06  SING N N 12 
P60 O14 C07  SING Y N 13 
P60 C07 C08  DOUB Y N 14 
P60 N12 C08  SING Y N 15 
P60 C08 C09  SING N N 16 
P60 O10 C09  DOUB N N 17 
P60 C09 O11  SING N N 18 
P60 O11 HO11 SING N N 19 
P60 C13 N12  DOUB Y N 20 
P60 O14 C13  SING Y N 21 
P60 C13 H13  SING N N 22 
# 
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 
P60 SMILES           ACDLabs              12.01 "c1cc(c(cc1)F)c2c(C(O)=O)nco2"                                                
P60 InChI            InChI                1.03  "InChI=1S/C10H6FNO3/c11-7-4-2-1-3-6(7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)" 
P60 InChIKey         InChI                1.03  COYYCXFHTJQGGF-UHFFFAOYSA-N                                                   
P60 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ncoc1c2ccccc2F"                                                      
P60 SMILES           CACTVS               3.385 "OC(=O)c1ncoc1c2ccccc2F"                                                      
P60 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2c(nco2)C(=O)O)F"                                                
P60 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)c2c(nco2)C(=O)O)F"                                                
# 
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 
P60 "SYSTEMATIC NAME" ACDLabs              12.01 "5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic acid" 
P60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(2-fluorophenyl)-1,3-oxazole-4-carboxylic 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 
P60 "Create component" 2016-03-17 EBI  
P60 "Initial release"  2017-03-29 RCSB 
# 
