data_50C
# 
_chem_comp.id                                    50C 
_chem_comp.name                                  "3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 F N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-06 
_chem_comp.pdbx_modified_date                    2016-08-05 
_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                        191.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50C 
_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        5CCZ 
_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 
50C C10 C1  C 0 1 Y N N 30.090 78.808 59.644 -2.472 1.101  0.475  C10 50C 1  
50C C13 C2  C 0 1 Y N N 28.855 78.256 61.677 -2.722 -1.100 -0.454 C13 50C 2  
50C C01 C3  C 0 1 N N N 32.912 81.679 61.797 1.615  2.016  -0.447 C01 50C 3  
50C C02 C4  C 0 1 Y N N 33.112 80.469 62.572 1.898  0.569  -0.134 C02 50C 4  
50C C03 C5  C 0 1 Y N N 34.140 80.295 63.533 3.128  0.002  -0.011 C03 50C 5  
50C N04 N1  N 0 1 N N N 35.105 81.178 63.954 4.350  0.654  -0.151 N04 50C 6  
50C N05 N2  N 0 1 Y N N 33.950 78.995 64.049 2.949  -1.314 0.275  N05 50C 7  
50C N06 N3  N 0 1 Y N N 32.917 78.371 63.490 1.572  -1.563 0.328  N06 50C 8  
50C C07 C6  C 0 1 Y N N 32.375 79.230 62.585 0.938  -0.435 0.089  C07 50C 9  
50C C08 C7  C 0 1 Y N N 31.197 78.916 61.791 -0.535 -0.254 0.056  C08 50C 10 
50C C09 C8  C 0 1 Y N N 31.229 79.059 60.397 -1.103 0.936  0.507  C09 50C 11 
50C C11 C9  C 0 1 Y N N 28.904 78.399 60.283 -3.283 0.085  -0.005 C11 50C 12 
50C F12 F1  F 0 1 N N N 27.807 78.130 59.543 -4.623 0.250  -0.035 F12 50C 13 
50C C14 C10 C 0 1 Y N N 30.006 78.524 62.414 -1.354 -1.273 -0.426 C14 50C 14 
50C H1  H1  H 0 1 N N N 30.114 78.926 58.571 -2.913 2.021  0.828  H1  50C 15 
50C H2  H2  H 0 1 N N N 27.945 77.945 62.168 -3.358 -1.890 -0.828 H2  50C 16 
50C H3  H3  H 0 1 N N N 32.238 82.357 62.342 1.551  2.583  0.481  H3  50C 17 
50C H4  H4  H 0 1 N N N 33.880 82.176 61.636 2.418  2.418  -1.064 H4  50C 18 
50C H5  H5  H 0 1 N N N 32.466 81.422 60.825 0.670  2.093  -0.985 H5  50C 19 
50C H6  H6  H 0 1 N N N 35.678 80.741 64.647 4.374  1.601  -0.357 H6  50C 20 
50C H7  H7  H 0 1 N N N 35.671 81.449 63.175 5.178  0.159  -0.044 H7  50C 21 
50C H8  H8  H 0 1 N N N 34.528 78.588 64.756 3.652  -1.967 0.416  H8  50C 22 
50C H9  H9  H 0 1 N N N 32.142 79.365 59.908 -0.472 1.729  0.881  H9  50C 23 
50C H10 H10 H 0 1 N N N 29.979 78.427 63.489 -0.918 -2.197 -0.775 H10 50C 24 
# 
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 
50C F12 C11 SING N N 1  
50C C10 C11 DOUB Y N 2  
50C C10 C09 SING Y N 3  
50C C11 C13 SING Y N 4  
50C C09 C08 DOUB Y N 5  
50C C13 C14 DOUB Y N 6  
50C C08 C14 SING Y N 7  
50C C08 C07 SING N N 8  
50C C01 C02 SING N N 9  
50C C02 C07 SING Y N 10 
50C C02 C03 DOUB Y N 11 
50C C07 N06 DOUB Y N 12 
50C N06 N05 SING Y N 13 
50C C03 N04 SING N N 14 
50C C03 N05 SING Y N 15 
50C C10 H1  SING N N 16 
50C C13 H2  SING N N 17 
50C C01 H3  SING N N 18 
50C C01 H4  SING N N 19 
50C C01 H5  SING N N 20 
50C N04 H6  SING N N 21 
50C N04 H7  SING N N 22 
50C N05 H8  SING N N 23 
50C C09 H9  SING N N 24 
50C C14 H10 SING N N 25 
# 
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 
50C SMILES           ACDLabs              12.01 "c2c(ccc(c1c(C)c(N)nn1)c2)F"                                                       
50C InChI            InChI                1.03  "InChI=1S/C10H10FN3/c1-6-9(13-14-10(6)12)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)" 
50C InChIKey         InChI                1.03  SNBMBGHZPHKNIS-UHFFFAOYSA-N                                                        
50C SMILES_CANONICAL CACTVS               3.385 "Cc1c(N)[nH]nc1c2ccc(F)cc2"                                                        
50C SMILES           CACTVS               3.385 "Cc1c(N)[nH]nc1c2ccc(F)cc2"                                                        
50C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(n[nH]c1N)c2ccc(cc2)F"                                                        
50C SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1c(n[nH]c1N)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 
50C "SYSTEMATIC NAME" ACDLabs              12.01 "3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine" 
50C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50C "Create component" 2015-07-06 RCSB 
50C "Initial release"  2016-08-10 RCSB 
# 
