data_1FF
# 
_chem_comp.id                                    1FF 
_chem_comp.name                                  "1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-15 
_chem_comp.pdbx_modified_date                    2013-02-01 
_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                        202.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1FF 
_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        4ID5 
_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 
1FF O1  O1  O 0 1 N N N 5.924 1.709  14.981 -2.771 -2.288 -0.241 O1  1FF 1  
1FF C11 C11 C 0 1 N N N 5.592 2.166  13.834 -1.594 -1.635 -0.168 C11 1FF 2  
1FF O2  O2  O 0 1 N N N 5.002 3.270  13.765 -0.551 -2.258 -0.206 O2  1FF 3  
1FF C1  C1  C 0 1 Y N N 5.948 1.372  12.609 -1.572 -0.171 -0.042 C1  1FF 4  
1FF C3  C3  C 0 1 Y N N 6.563 0.134  12.681 -2.694 0.684  0.016  C3  1FF 5  
1FF N2  N2  N 0 1 Y N N 6.755 -0.314 11.430 -2.268 1.911  0.128  N2  1FF 6  
1FF N1  N1  N 0 1 Y N N 6.273 0.610  10.548 -0.869 1.914  0.149  N1  1FF 7  
1FF C4  C4  C 0 1 N N N 6.311 0.443  9.107  -0.016 3.099  0.267  C4  1FF 8  
1FF C2  C2  C 0 1 Y N N 5.772 1.658  11.244 -0.438 0.637  0.050  C2  1FF 9  
1FF C5  C5  C 0 1 Y N N 5.171 2.836  10.661 0.967  0.183  0.033  C5  1FF 10 
1FF C10 C10 C 0 1 Y N N 3.837 3.141  10.921 1.360  -0.912 0.805  C10 1FF 11 
1FF C9  C9  C 0 1 Y N N 3.264 4.281  10.363 2.674  -1.331 0.785  C9  1FF 12 
1FF C8  C8  C 0 1 Y N N 4.008 5.111  9.536  3.603  -0.668 0.002  C8  1FF 13 
1FF C7  C7  C 0 1 Y N N 5.336 4.806  9.264  3.220  0.418  -0.766 C7  1FF 14 
1FF C6  C6  C 0 1 Y N N 5.917 3.674  9.825  1.908  0.843  -0.760 C6  1FF 15 
1FF H1  H1  H 0 1 N N N 5.653 2.320  15.656 -2.735 -3.251 -0.323 H1  1FF 16 
1FF H2  H2  H 0 1 N N N 6.841 -0.383 13.588 -3.728 0.374  -0.026 H2  1FF 17 
1FF H3  H3  H 0 1 N N N 6.779 -0.522 8.861  0.217  3.480  -0.728 H3  1FF 18 
1FF H4  H4  H 0 1 N N N 5.286 0.466  8.708  -0.538 3.868  0.837  H4  1FF 19 
1FF H5  H5  H 0 1 N N N 6.897 1.259  8.659  0.908  2.832  0.779  H5  1FF 20 
1FF H6  H6  H 0 1 N N N 3.248 2.494  11.554 0.636  -1.430 1.417  H6  1FF 21 
1FF H7  H7  H 0 1 N N N 2.233 4.521  10.575 2.979  -2.177 1.382  H7  1FF 22 
1FF H8  H8  H 0 1 N N N 3.556 5.992  9.105  4.630  -1.000 -0.010 H8  1FF 23 
1FF H9  H9  H 0 1 N N N 5.916 5.447  8.617  3.950  0.931  -1.374 H9  1FF 24 
1FF H10 H10 H 0 1 N N N 6.950 3.440  9.614  1.611  1.691  -1.359 H10 1FF 25 
# 
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 
1FF C4  N1  SING N N 1  
1FF C7  C8  DOUB Y N 2  
1FF C7  C6  SING Y N 3  
1FF C8  C9  SING Y N 4  
1FF C6  C5  DOUB Y N 5  
1FF C9  C10 DOUB Y N 6  
1FF N1  C2  SING Y N 7  
1FF N1  N2  SING Y N 8  
1FF C5  C10 SING Y N 9  
1FF C5  C2  SING N N 10 
1FF C2  C1  DOUB Y N 11 
1FF N2  C3  DOUB Y N 12 
1FF C1  C3  SING Y N 13 
1FF C1  C11 SING N N 14 
1FF O2  C11 DOUB N N 15 
1FF C11 O1  SING N N 16 
1FF O1  H1  SING N N 17 
1FF C3  H2  SING N N 18 
1FF C4  H3  SING N N 19 
1FF C4  H4  SING N N 20 
1FF C4  H5  SING N N 21 
1FF C10 H6  SING N N 22 
1FF C9  H7  SING N N 23 
1FF C8  H8  SING N N 24 
1FF C7  H9  SING N N 25 
1FF C6  H10 SING N N 26 
# 
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 
1FF SMILES           ACDLabs              12.01 "O=C(O)c2c(c1ccccc1)n(nc2)C"                                                        
1FF InChI            InChI                1.03  "InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15)" 
1FF InChIKey         InChI                1.03  MXGOKNNGBUOAGF-UHFFFAOYSA-N                                                         
1FF SMILES_CANONICAL CACTVS               3.370 "Cn1ncc(C(O)=O)c1c2ccccc2"                                                          
1FF SMILES           CACTVS               3.370 "Cn1ncc(C(O)=O)c1c2ccccc2"                                                          
1FF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cn1c(c(cn1)C(=O)O)c2ccccc2"                                                        
1FF SMILES           "OpenEye OEToolkits" 1.7.6 "Cn1c(c(cn1)C(=O)O)c2ccccc2"                                                        
# 
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 
1FF "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid" 
1FF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-methyl-5-phenyl-pyrazole-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 
1FF "Create component" 2013-01-15 RCSB 
1FF "Initial release"  2013-02-01 RCSB 
# 
