data_FMQ
# 
_chem_comp.id                                    FMQ 
_chem_comp.name                                  "[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-28 
_chem_comp.pdbx_modified_date                    2013-01-25 
_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                        206.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FMQ 
_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        3VQE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
FMQ F12 F12 F 0 1 N N N -7.263  21.923 -4.578  4.970  -0.211 -0.032 F12 FMQ 1  
FMQ C9  C9  C 0 1 Y N N -8.187  22.256 -5.508  3.628  -0.062 -0.001 C9  FMQ 2  
FMQ C8  C8  C 0 1 Y N N -7.896  23.160 -6.507  3.052  1.115  -0.450 C8  FMQ 3  
FMQ C7  C7  C 0 1 Y N N -8.876  23.480 -7.452  1.679  1.266  -0.424 C7  FMQ 4  
FMQ C10 C10 C 0 1 Y N N -9.448  21.680 -5.469  2.829  -1.089 0.474  C10 FMQ 5  
FMQ C11 C11 C 0 1 Y N N -10.411 22.012 -6.406  1.456  -0.938 0.507  C11 FMQ 6  
FMQ C6  C6  C 0 1 Y N N -10.164 22.921 -7.425  0.877  0.238  0.052  C6  FMQ 7  
FMQ N3  N3  N 0 1 Y N N -11.097 23.231 -8.321  -0.517 0.391  0.079  N3  FMQ 8  
FMQ C2  C2  C 0 1 Y N N -11.061 22.814 -9.581  -1.429 -0.585 -0.133 C2  FMQ 9  
FMQ C13 C13 C 0 1 N N N -10.056 21.905 -10.235 -1.129 -2.028 -0.448 C13 FMQ 10 
FMQ N4  N4  N 0 1 Y N N -12.165 24.064 -8.013  -1.212 1.580  0.338  N4  FMQ 11 
FMQ C5  C5  C 0 1 Y N N -12.885 24.180 -9.166  -2.494 1.326  0.277  C5  FMQ 12 
FMQ C1  C1  C 0 1 Y N N -12.281 23.430 -10.177 -2.658 -0.033 -0.014 C1  FMQ 13 
FMQ C14 C14 C 0 1 N N N -12.774 23.296 -11.600 -3.973 -0.753 -0.171 C14 FMQ 14 
FMQ O15 O15 O 0 1 N N N -12.688 21.927 -12.022 -5.047 0.167  0.029  O15 FMQ 15 
FMQ H1  H1  H 0 1 N N N -6.919  23.617 -6.560  3.676  1.914  -0.820 H1  FMQ 16 
FMQ H2  H2  H 0 1 N N N -8.633  24.185 -8.233  1.230  2.184  -0.774 H2  FMQ 17 
FMQ H3  H3  H 0 1 N N N -9.682  20.962 -4.697  3.280  -2.007 0.820  H3  FMQ 18 
FMQ H4  H4  H 0 1 N N N -11.385 21.549 -6.342  0.834  -1.739 0.878  H4  FMQ 19 
FMQ H5  H5  H 0 1 N N N -9.243  22.507 -10.667 -1.057 -2.595 0.481  H5  FMQ 20 
FMQ H6  H6  H 0 1 N N N -9.642  21.215 -9.484  -1.929 -2.439 -1.064 H6  FMQ 21 
FMQ H7  H7  H 0 1 N N N -10.548 21.328 -11.032 -0.184 -2.094 -0.988 H7  FMQ 22 
FMQ H8  H8  H 0 1 N N N -13.786 24.764 -9.280  -3.289 2.041  0.431  H8  FMQ 23 
FMQ H9  H9  H 0 1 N N N -12.155 23.920 -12.261 -4.038 -1.175 -1.174 H9  FMQ 24 
FMQ H10 H10 H 0 1 N N N -13.821 23.629 -11.656 -4.038 -1.554 0.564  H10 FMQ 25 
FMQ H11 H11 H 0 1 N N N -12.999 21.851 -12.916 -5.925 -0.228 -0.058 H11 FMQ 26 
# 
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 
FMQ O15 C14 SING N N 1  
FMQ C14 C1  SING N N 2  
FMQ C13 C2  SING N N 3  
FMQ C1  C2  DOUB Y N 4  
FMQ C1  C5  SING Y N 5  
FMQ C2  N3  SING Y N 6  
FMQ C5  N4  DOUB Y N 7  
FMQ N3  N4  SING Y N 8  
FMQ N3  C6  SING N N 9  
FMQ C7  C6  DOUB Y N 10 
FMQ C7  C8  SING Y N 11 
FMQ C6  C11 SING Y N 12 
FMQ C8  C9  DOUB Y N 13 
FMQ C11 C10 DOUB Y N 14 
FMQ C9  C10 SING Y N 15 
FMQ C9  F12 SING N N 16 
FMQ C8  H1  SING N N 17 
FMQ C7  H2  SING N N 18 
FMQ C10 H3  SING N N 19 
FMQ C11 H4  SING N N 20 
FMQ C13 H5  SING N N 21 
FMQ C13 H6  SING N N 22 
FMQ C13 H7  SING N N 23 
FMQ C5  H8  SING N N 24 
FMQ C14 H9  SING N N 25 
FMQ C14 H10 SING N N 26 
FMQ O15 H11 SING N N 27 
# 
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 
FMQ SMILES           ACDLabs              12.01 "Fc1ccc(cc1)n2ncc(c2C)CO"                                                        
FMQ InChI            InChI                1.03  "InChI=1S/C11H11FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-6,15H,7H2,1H3" 
FMQ InChIKey         InChI                1.03  QJPGMVFNIWHOIY-UHFFFAOYSA-N                                                      
FMQ SMILES_CANONICAL CACTVS               3.370 "Cc1n(ncc1CO)c2ccc(F)cc2"                                                        
FMQ SMILES           CACTVS               3.370 "Cc1n(ncc1CO)c2ccc(F)cc2"                                                        
FMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cnn1c2ccc(cc2)F)CO"                                                        
FMQ SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(cnn1c2ccc(cc2)F)CO"                                                        
# 
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 
FMQ "SYSTEMATIC NAME" ACDLabs              12.01 "[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol" 
FMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[1-(4-fluorophenyl)-5-methyl-pyrazol-4-yl]methanol"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
FMQ "Create component" 2012-03-28 PDBJ 
FMQ "Initial release"  2013-01-25 RCSB 
# 
