data_1Z6
# 
_chem_comp.id                                    1Z6 
_chem_comp.name                                  "4-(4-fluorophenyl)-3-methyl-1H-pyrazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 F N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-02-27 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        176.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Z6 
_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        4OZ2 
_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 
1Z6 C1  C1  C 0 1 N N N 20.689 28.139 -8.696  1.877  2.137  -0.668 C1  1Z6 1  
1Z6 C2  C2  C 0 1 Y N N 21.042 29.568 -8.932  2.242  0.740  -0.235 C2  1Z6 2  
1Z6 N4  N1  N 0 1 Y N N 22.284 31.281 -9.199  3.372  -1.062 0.319  N4  1Z6 3  
1Z6 C6  C3  C 0 1 Y N N 21.030 31.748 -9.290  2.068  -1.390 0.427  C6  1Z6 4  
1Z6 C7  C4  C 0 1 Y N N 20.199 30.668 -9.128  1.337  -0.289 0.087  C7  1Z6 5  
1Z6 C8  C5  C 0 1 Y N N 18.723 30.716 -9.160  -0.145 -0.194 0.061  C8  1Z6 6  
1Z6 C10 C6  C 0 1 Y N N 16.673 31.822 -9.779  -2.166 0.944  0.679  C10 1Z6 7  
1Z6 C11 C7  C 0 1 Y N N 15.982 30.787 -9.223  -2.908 -0.016 0.012  C11 1Z6 8  
1Z6 C13 C8  C 0 1 Y N N 16.591 29.722 -8.635  -2.272 -1.069 -0.626 C13 1Z6 9  
1Z6 C14 C9  C 0 1 Y N N 17.970 29.686 -8.600  -0.895 -1.161 -0.604 C14 1Z6 10 
1Z6 N3  N2  N 0 1 Y N N 22.322 29.940 -8.979  3.455  0.272  -0.098 N3  1Z6 11 
1Z6 C9  C10 C 0 1 Y N N 18.055 31.787 -9.756  -0.789 0.859  0.706  C9  1Z6 12 
1Z6 F12 F1  F 0 1 N N N 14.623 30.821 -9.253  -4.256 0.070  -0.012 F12 1Z6 13 
1Z6 H1  H1  H 0 1 N N N 21.609 27.547 -8.585  1.791  2.778  0.209  H1  1Z6 14 
1Z6 H2  H2  H 0 1 N N N 20.088 28.057 -7.779  2.651  2.526  -1.328 H2  1Z6 15 
1Z6 H3  H3  H 0 1 N N N 20.109 27.759 -9.550  0.925  2.115  -1.197 H3  1Z6 16 
1Z6 H4  H4  H 0 1 N N N 23.099 31.854 -9.283  4.122  -1.650 0.498  H4  1Z6 17 
1Z6 H5  H5  H 0 1 N N N 20.733 32.773 -9.458  1.674  -2.349 0.728  H5  1Z6 18 
1Z6 H6  H6  H 0 1 N N N 16.151 32.654 -10.229 -2.666 1.760  1.179  H6  1Z6 19 
1Z6 H7  H7  H 0 1 N N N 16.007 28.922 -8.205  -2.855 -1.816 -1.145 H7  1Z6 20 
1Z6 H8  H8  H 0 1 N N N 18.471 28.851 -8.134  -0.400 -1.982 -1.102 H8  1Z6 21 
1Z6 H9  H9  H 0 1 N N N 18.620 32.592 -10.201 -0.211 1.609  1.227  H9  1Z6 22 
# 
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 
1Z6 C10 C9  DOUB Y N 1  
1Z6 C10 C11 SING Y N 2  
1Z6 C9  C8  SING Y N 3  
1Z6 C6  N4  SING Y N 4  
1Z6 C6  C7  DOUB Y N 5  
1Z6 F12 C11 SING N N 6  
1Z6 C11 C13 DOUB Y N 7  
1Z6 N4  N3  SING Y N 8  
1Z6 C8  C7  SING N N 9  
1Z6 C8  C14 DOUB Y N 10 
1Z6 C7  C2  SING Y N 11 
1Z6 N3  C2  DOUB Y N 12 
1Z6 C2  C1  SING N N 13 
1Z6 C13 C14 SING Y N 14 
1Z6 C1  H1  SING N N 15 
1Z6 C1  H2  SING N N 16 
1Z6 C1  H3  SING N N 17 
1Z6 N4  H4  SING N N 18 
1Z6 C6  H5  SING N N 19 
1Z6 C10 H6  SING N N 20 
1Z6 C13 H7  SING N N 21 
1Z6 C14 H8  SING N N 22 
1Z6 C9  H9  SING N N 23 
# 
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 
1Z6 SMILES           ACDLabs              12.01 "Fc2ccc(c1cnnc1C)cc2"                                                      
1Z6 InChI            InChI                1.03  "InChI=1S/C10H9FN2/c1-7-10(6-12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)" 
1Z6 InChIKey         InChI                1.03  XUVCYVPANABQRL-UHFFFAOYSA-N                                                
1Z6 SMILES_CANONICAL CACTVS               3.385 "Cc1n[nH]cc1c2ccc(F)cc2"                                                   
1Z6 SMILES           CACTVS               3.385 "Cc1n[nH]cc1c2ccc(F)cc2"                                                   
1Z6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c[nH]n1)c2ccc(cc2)F"                                                 
1Z6 SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1c(c[nH]n1)c2ccc(cc2)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 
1Z6 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-fluorophenyl)-3-methyl-1H-pyrazole" 
1Z6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-fluorophenyl)-3-methyl-1H-pyrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1Z6 "Create component"  2014-02-27 RCSB 
1Z6 "Initial release"   2014-04-02 RCSB 
1Z6 "Modify descriptor" 2014-09-05 RCSB 
# 
