data_49P
# 
_chem_comp.id                                    49P 
_chem_comp.name                                  "1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-18 
_chem_comp.pdbx_modified_date                    2015-05-01 
_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                        228.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     49P 
_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        4Y2S 
_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 
49P C16 C1  C 0 1 Y N N -17.518 -8.949  68.210 0.818  2.503  0.040  C16 49P 1  
49P C15 C2  C 0 1 Y N N -17.854 -10.271 68.015 1.938  1.693  0.019  C15 49P 2  
49P C14 C3  C 0 1 Y N N -16.974 -8.534  69.415 -0.444 1.940  0.045  C14 49P 3  
49P C9  C4  C 0 1 Y N N -17.112 -10.774 70.266 0.541  -0.252 0.005  C9  49P 4  
49P C6  C5  C 0 1 Y N N -15.771 -8.877  73.752 -3.455 -1.531 0.078  C6  49P 5  
49P C3  C6  C 0 1 Y N N -15.581 -7.750  71.824 -3.046 0.658  -0.044 C3  49P 6  
49P C8  C7  C 0 1 Y N N -17.640 -11.170 69.039 1.799  0.317  0.001  C8  49P 7  
49P C7  C8  C 0 1 Y N N -16.779 -9.438  70.443 -0.586 0.559  0.022  C7  49P 8  
49P C5  C9  C 0 1 Y N N -15.257 -7.684  73.166 -4.043 -0.261 -0.011 C5  49P 9  
49P C4  C10 C 0 1 N N N -18.009 -12.583 68.802 3.023  -0.563 -0.022 C4  49P 10 
49P N2  N1  N 0 1 Y N N -16.374 -9.644  72.832 -2.155 -1.383 0.104  N2  49P 11 
49P N1  N2  N 0 1 Y N N -16.253 -8.952  71.668 -1.865 -0.015 0.026  N1  49P 12 
49P O13 O1  O 0 1 N N N -14.578 -6.674  73.759 -5.378 0.003  -0.058 O13 49P 13 
49P F10 F1  F 0 1 N N N -17.924 -12.962 67.518 3.027  -1.386 1.109  F10 49P 14 
49P F11 F2  F 0 1 N N N -17.247 -13.465 69.505 3.005  -1.355 -1.175 F11 49P 15 
49P F12 F3  F 0 1 N N N -19.303 -12.825 69.079 4.171  0.236  -0.022 F12 49P 16 
49P H1  H1  H 0 1 N N N -17.680 -8.232  67.419 0.929  3.577  0.058  H1  49P 17 
49P H2  H2  H 0 1 N N N -18.278 -10.598 67.077 2.923  2.135  0.016  H2  49P 18 
49P H3  H3  H 0 1 N N N -16.701 -7.498  69.552 -1.318 2.574  0.066  H3  49P 19 
49P H4  H4  H 0 1 N N N -16.965 -11.490 71.061 0.433  -1.326 -0.013 H4  49P 20 
49P H5  H5  H 0 1 N N N -15.686 -9.130  74.799 -3.985 -2.470 0.123  H5  49P 21 
49P H6  H6  H 0 1 N N N -15.358 -7.020  71.060 -3.168 1.729  -0.111 H6  49P 22 
49P H7  H7  H 0 1 N N N -14.480 -6.859  74.686 -5.744 0.026  -0.952 H7  49P 23 
# 
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 
49P F10 C4  SING N N 1  
49P C15 C16 DOUB Y N 2  
49P C15 C8  SING Y N 3  
49P C16 C14 SING Y N 4  
49P C4  C8  SING N N 5  
49P C4  F12 SING N N 6  
49P C4  F11 SING N N 7  
49P C8  C9  DOUB Y N 8  
49P C14 C7  DOUB Y N 9  
49P C9  C7  SING Y N 10 
49P C7  N1  SING N N 11 
49P N1  C3  SING Y N 12 
49P N1  N2  SING Y N 13 
49P C3  C5  DOUB Y N 14 
49P N2  C6  DOUB Y N 15 
49P C5  C6  SING Y N 16 
49P C5  O13 SING N N 17 
49P C16 H1  SING N N 18 
49P C15 H2  SING N N 19 
49P C14 H3  SING N N 20 
49P C9  H4  SING N N 21 
49P C6  H5  SING N N 22 
49P C3  H6  SING N N 23 
49P O13 H7  SING N N 24 
# 
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 
49P SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(c1)n2ncc(O)c2"                                              
49P InChI            InChI                1.03  "InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(4-7)15-6-9(16)5-14-15/h1-6,16H" 
49P InChIKey         InChI                1.03  SGZRMGCFXYGLQZ-UHFFFAOYSA-N                                                 
49P SMILES_CANONICAL CACTVS               3.385 "Oc1cnn(c1)c2cccc(c2)C(F)(F)F"                                              
49P SMILES           CACTVS               3.385 "Oc1cnn(c1)c2cccc(c2)C(F)(F)F"                                              
49P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F"                                            
49P SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)n2cc(cn2)O)C(F)(F)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 
49P "SYSTEMATIC NAME" ACDLabs              12.01 "1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol" 
49P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3-(trifluoromethyl)phenyl]pyrazol-4-ol"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
49P "Create component" 2015-02-18 RCSB 
49P "Initial release"  2015-05-06 RCSB 
# 
