data_1QN
# 
_chem_comp.id                                    1QN 
_chem_comp.name                                  "1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-27 
_chem_comp.pdbx_modified_date                    2013-09-13 
_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                        296.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1QN 
_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        4KB8 
_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 
1QN N3  N3  N 0 1 Y N N -7.621  -0.252 9.016  1.780  -2.669 -0.205 N3  1QN 1  
1QN C4  C4  C 0 1 Y N N -8.900  -3.021 10.968 1.699  0.962  -0.688 C4  1QN 2  
1QN N2  N2  N 0 1 Y N N -6.557  0.535  9.334  0.679  -3.520 -0.054 N2  1QN 3  
1QN C7  C7  C 0 1 Y N N -5.754  -2.241 11.513 -0.904 -0.286 0.412  C7  1QN 4  
1QN C6  C6  C 0 1 Y N N -9.246  -2.633 8.606  3.529  -0.242 0.322  C6  1QN 5  
1QN C9  C9  C 0 1 Y N N -5.229  -4.490 12.135 -1.399 1.782  1.510  C9  1QN 6  
1QN C13 C13 C 0 1 Y N N -6.317  -1.280 10.601 -0.026 -1.460 0.189  C13 1QN 7  
1QN C8  C8  C 0 1 Y N N -5.824  -3.604 11.236 -0.557 0.704  1.337  C8  1QN 8  
1QN C16 C16 C 0 1 N N N -6.376  1.847  8.702  0.709  -4.983 -0.141 C16 1QN 9  
1QN C1  C1  C 0 1 Y N N -10.322 -3.511 8.607  4.312  0.891  0.242  C1  1QN 10 
1QN C2  C2  C 0 1 Y N N -10.672 -4.142 9.804  3.796  2.055  -0.304 C2  1QN 11 
1QN C3  C3  C 0 1 Y N N -9.959  -3.915 10.987 2.489  2.090  -0.763 C3  1QN 12 
1QN C5  C5  C 0 1 Y N N -8.546  -2.375 9.784  2.216  -0.213 -0.144 C5  1QN 13 
1QN F1  F1  F 0 1 N N N -11.705 -4.974 9.826  4.566  3.162  -0.380 F1  1QN 14 
1QN N1  N1  N 0 1 Y N N -4.564  -4.105 13.248 -2.518 1.886  0.817  N1  1QN 15 
1QN C10 C10 C 0 1 Y N N -4.489  -2.771 13.483 -2.885 0.971  -0.060 C10 1QN 16 
1QN C11 C11 C 0 1 Y N N -5.093  -1.811 12.664 -2.098 -0.136 -0.299 C11 1QN 17 
1QN C12 C12 C 0 1 Y N N -7.496  -1.371 9.797  1.370  -1.429 -0.061 C12 1QN 18 
1QN C14 C14 C 0 1 Y N N -5.737  -0.046 10.294 -0.413 -2.767 0.185  C14 1QN 19 
1QN C15 C15 C 0 1 N N N -3.713  -2.353 14.713 -4.174 1.145  -0.821 C15 1QN 20 
1QN N4  N4  N 0 1 N N N -2.311  -2.098 14.327 -5.290 0.625  -0.019 N4  1QN 21 
1QN C17 C17 C 0 1 N N N -2.104  -0.822 13.630 -6.565 0.779  -0.730 C17 1QN 22 
1QN H3  H3  H 0 1 N N N -8.347  -2.824 11.874 0.681  0.990  -1.046 H3  1QN 23 
1QN H4  H4  H 0 1 N N N -8.950  -2.147 7.688  3.932  -1.149 0.748  H4  1QN 24 
1QN H6  H6  H 0 1 N N N -5.304  -5.548 11.930 -1.138 2.554  2.218  H6  1QN 25 
1QN H5  H5  H 0 1 N N N -6.325  -3.965 10.350 0.357  0.626  1.907  H5  1QN 26 
1QN H13 H13 H 0 1 N N N -7.198  2.031  7.995  0.898  -5.402 0.847  H13 1QN 27 
1QN H12 H12 H 0 1 N N N -6.376  2.629  9.475  -0.251 -5.344 -0.511 H12 1QN 28 
1QN H14 H14 H 0 1 N N N -5.418  1.865  8.162  1.501  -5.290 -0.824 H14 1QN 29 
1QN H1  H1  H 0 1 N N N -10.877 -3.702 7.701  5.330  0.870  0.603  H1  1QN 30 
1QN H2  H2  H 0 1 N N N -10.229 -4.427 11.898 2.089  3.002  -1.181 H2  1QN 31 
1QN H7  H7  H 0 1 N N N -5.049  -0.762 12.917 -2.399 -0.876 -1.026 H7  1QN 32 
1QN H8  H8  H 0 1 N N N -4.835  0.371  10.717 -1.416 -3.134 0.345  H8  1QN 33 
1QN H9  H9  H 0 1 N N N -4.153  -1.437 15.134 -4.335 2.203  -1.025 H9  1QN 34 
1QN H10 H10 H 0 1 N N N -3.750  -3.156 15.464 -4.117 0.598  -1.762 H10 1QN 35 
1QN H11 H11 H 0 1 N N N -2.012  -2.837 13.724 -5.324 1.072  0.885  H11 1QN 36 
1QN H15 H15 H 0 1 N N N -1.039  -0.709 13.379 -6.743 1.834  -0.934 H15 1QN 37 
1QN H16 H16 H 0 1 N N N -2.702  -0.807 12.707 -6.525 0.229  -1.671 H16 1QN 38 
1QN H17 H17 H 0 1 N N N -2.416  0.007  14.282 -7.374 0.386  -0.114 H17 1QN 39 
# 
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 
1QN C6  C1  DOUB Y N 1  
1QN C6  C5  SING Y N 2  
1QN C1  C2  SING Y N 3  
1QN C16 N2  SING N N 4  
1QN N3  N2  SING Y N 5  
1QN N3  C12 DOUB Y N 6  
1QN N2  C14 SING Y N 7  
1QN C5  C12 SING N N 8  
1QN C5  C4  DOUB Y N 9  
1QN C12 C13 SING Y N 10 
1QN C2  F1  SING N N 11 
1QN C2  C3  DOUB Y N 12 
1QN C14 C13 DOUB Y N 13 
1QN C13 C7  SING N N 14 
1QN C4  C3  SING Y N 15 
1QN C8  C7  DOUB Y N 16 
1QN C8  C9  SING Y N 17 
1QN C7  C11 SING Y N 18 
1QN C9  N1  DOUB Y N 19 
1QN C11 C10 DOUB Y N 20 
1QN N1  C10 SING Y N 21 
1QN C10 C15 SING N N 22 
1QN C17 N4  SING N N 23 
1QN N4  C15 SING N N 24 
1QN C4  H3  SING N N 25 
1QN C6  H4  SING N N 26 
1QN C9  H6  SING N N 27 
1QN C8  H5  SING N N 28 
1QN C16 H13 SING N N 29 
1QN C16 H12 SING N N 30 
1QN C16 H14 SING N N 31 
1QN C1  H1  SING N N 32 
1QN C3  H2  SING N N 33 
1QN C11 H7  SING N N 34 
1QN C14 H8  SING N N 35 
1QN C15 H9  SING N N 36 
1QN C15 H10 SING N N 37 
1QN N4  H11 SING N N 38 
1QN C17 H15 SING N N 39 
1QN C17 H16 SING N N 40 
1QN C17 H17 SING N N 41 
# 
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 
1QN SMILES           ACDLabs              12.01 "Fc3ccc(c1nn(cc1c2ccnc(c2)CNC)C)cc3"                                                                           
1QN InChI            InChI                1.03  "InChI=1S/C17H17FN4/c1-19-10-15-9-13(7-8-20-15)16-11-22(2)21-17(16)12-3-5-14(18)6-4-12/h3-9,11,19H,10H2,1-2H3" 
1QN InChIKey         InChI                1.03  UEPOHWWKVBWCFV-UHFFFAOYSA-N                                                                                    
1QN SMILES_CANONICAL CACTVS               3.370 "CNCc1cc(ccn1)c2cn(C)nc2c3ccc(F)cc3"                                                                           
1QN SMILES           CACTVS               3.370 "CNCc1cc(ccn1)c2cn(C)nc2c3ccc(F)cc3"                                                                           
1QN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNCc1cc(ccn1)c2cn(nc2c3ccc(cc3)F)C"                                                                           
1QN SMILES           "OpenEye OEToolkits" 1.7.6 "CNCc1cc(ccn1)c2cn(nc2c3ccc(cc3)F)C"                                                                           
# 
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 
1QN "SYSTEMATIC NAME" ACDLabs              12.01 "1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine" 
1QN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]pyridin-2-yl]-N-methyl-methanamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1QN "Create component" 2013-04-27 RCSB 
1QN "Initial release"  2013-09-18 RCSB 
# 
