data_VX2
# 
_chem_comp.id                                    VX2 
_chem_comp.name                                  "N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F3 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-28 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        361.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VX2 
_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        3BGQ 
_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 
VX2 C1   C1   C 0 1 N N N -21.564 39.275 -0.823 -4.952 -0.912 -0.194 C1   VX2 1  
VX2 N2   N2   N 0 1 Y N N -16.231 34.635 0.910  -0.374 3.818  0.200  N2   VX2 2  
VX2 C3   C3   C 0 1 Y N N -20.671 39.318 1.679  -2.745 -2.024 0.203  C3   VX2 3  
VX2 C4   C4   C 0 1 Y N N -19.784 38.808 2.717  -1.373 -1.982 0.384  C4   VX2 4  
VX2 C5   C5   C 0 1 Y N N -18.838 37.740 2.412  -0.711 -0.772 0.374  C5   VX2 5  
VX2 C9   C9   C 0 1 Y N N -16.313 34.745 -0.416 0.820  3.256  0.078  C9   VX2 6  
VX2 C10  C10  C 0 1 Y N N -15.665 34.193 -1.559 2.128  3.766  -0.020 C10  VX2 7  
VX2 C12  C12  C 0 1 Y N N -17.134 35.622 -3.073 2.935  1.511  -0.165 C12  VX2 8  
VX2 C13  C13  C 0 1 N N N -18.726 36.796 -4.532 3.773  -0.811 -0.315 C13  VX2 9  
VX2 C2   C2   C 0 1 Y N N -20.635 38.761 0.300  -3.459 -0.856 0.004  C2   VX2 10 
VX2 C7   C7   C 0 1 Y N N -19.669 37.689 0.045  -2.807 0.360  -0.015 C7   VX2 11 
VX2 C11  C11  C 0 1 Y N N -16.086 34.641 -2.871 3.170  2.900  -0.139 C11  VX2 12 
VX2 C15  C15  C 0 1 N N N -19.495 39.195 -4.749 4.679  -3.010 -1.080 C15  VX2 13 
VX2 N1   N1   N 0 1 Y N N -17.052 35.402 1.606  -1.279 2.904  0.249  N1   VX2 14 
VX2 F1   F1   F 0 1 N N N -22.846 39.124 -0.402 -5.380 -2.243 -0.135 F1   VX2 15 
VX2 F2   F2   F 0 1 N N N -21.452 38.553 -1.970 -5.583 -0.174 0.813  F2   VX2 16 
VX2 F3   F3   F 0 1 N N N -21.225 40.565 -1.091 -5.278 -0.372 -1.442 F3   VX2 17 
VX2 C6   C6   C 0 1 Y N N -18.763 37.161 1.059  -1.426 0.411  0.179  C6   VX2 18 
VX2 C8   C8   C 0 1 Y N N -17.762 36.110 0.688  -0.721 1.710  0.160  C8   VX2 19 
VX2 N3   N3   N 0 1 N N N -17.535 36.003 -4.341 4.008  0.635  -0.287 N3   VX2 20 
VX2 C14  C14  C 0 1 N N N -18.341 38.266 -4.401 4.924  -1.500 -1.051 C14  VX2 21 
VX2 C16  C16  C 0 1 N N N -20.100 38.866 -6.107 4.598  -3.542 0.353  C16  VX2 22 
VX2 C17  C17  C 0 1 N N N -20.532 37.409 -6.207 3.447  -2.852 1.088  C17  VX2 23 
VX2 C18  C18  C 0 1 N N N -19.390 36.456 -5.884 3.692  -1.342 1.117  C18  VX2 24 
VX2 N4   N4   N 0 1 Y N N -17.705 36.110 -1.904 1.715  1.034  -0.074 N4   VX2 25 
VX2 N5   N5   N 0 1 Y N N -17.331 35.715 -0.595 0.624  1.898  0.049  N5   VX2 26 
VX2 H3   H3   H 0 1 N N N -21.364 40.112 1.914  -3.259 -2.974 0.211  H3   VX2 27 
VX2 H4   H4   H 0 1 N N N -19.827 39.221 3.714  -0.821 -2.897 0.535  H4   VX2 28 
VX2 H5   H5   H 0 1 N N N -18.184 37.369 3.188  0.359  -0.740 0.517  H5   VX2 29 
VX2 H10  H10  H 0 1 N N N -14.880 33.459 -1.450 2.302  4.831  0.000  H10  VX2 30 
VX2 H13  H13  H 0 1 N N N -19.481 36.569 -3.765 2.836  -1.017 -0.833 H13  VX2 31 
VX2 H7   H7   H 0 1 N N N -19.625 37.267 -0.948 -3.366 1.271  -0.171 H7   VX2 32 
VX2 H11  H11  H 0 1 N N N -15.596 34.225 -3.739 4.179  3.277  -0.215 H11  VX2 33 
VX2 H15  H15  H 0 1 N N N -19.120 40.229 -4.772 3.743  -3.216 -1.597 H15  VX2 34 
VX2 H15A H15A H 0 0 N N N -20.278 39.069 -3.986 5.500  -3.501 -1.604 H15A VX2 35 
VX2 HN3  HN3  H 0 1 N N N -16.783 36.546 -4.714 4.911  0.981  -0.354 HN3  VX2 36 
VX2 H14  H14  H 0 1 N N N -18.038 38.458 -3.361 4.982  -1.122 -2.071 H14  VX2 37 
VX2 H14A H14A H 0 0 N N N -17.520 38.466 -5.105 5.861  -1.294 -0.533 H14A VX2 38 
VX2 H16  H16  H 0 1 N N N -20.982 39.504 -6.261 4.424  -4.617 0.332  H16  VX2 39 
VX2 H16A H16A H 0 0 N N N -19.331 39.045 -6.873 5.535  -3.335 0.870  H16A VX2 40 
VX2 H17  H17  H 0 1 N N N -21.350 37.234 -5.492 2.510  -3.058 0.570  H17  VX2 41 
VX2 H17A H17A H 0 0 N N N -20.856 37.218 -7.241 3.389  -3.231 2.108  H17A VX2 42 
VX2 H18  H18  H 0 1 N N N -18.632 36.531 -6.678 4.629  -1.136 1.635  H18  VX2 43 
VX2 H18A H18A H 0 0 N N N -19.800 35.437 -5.819 2.872  -0.851 1.641  H18A VX2 44 
# 
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 
VX2 F2  C1   SING N N 1  
VX2 F3  C1   SING N N 2  
VX2 C1  F1   SING N N 3  
VX2 C1  C2   SING N N 4  
VX2 C9  N2   DOUB Y N 5  
VX2 N2  N1   SING Y N 6  
VX2 C2  C3   DOUB Y N 7  
VX2 C3  C4   SING Y N 8  
VX2 C3  H3   SING N N 9  
VX2 C5  C4   DOUB Y N 10 
VX2 C4  H4   SING N N 11 
VX2 C6  C5   SING Y N 12 
VX2 C5  H5   SING N N 13 
VX2 C10 C9   SING Y N 14 
VX2 N5  C9   SING Y N 15 
VX2 C11 C10  DOUB Y N 16 
VX2 C10 H10  SING N N 17 
VX2 N3  C12  SING N N 18 
VX2 C12 C11  SING Y N 19 
VX2 C12 N4   DOUB Y N 20 
VX2 C18 C13  SING N N 21 
VX2 C13 C14  SING N N 22 
VX2 C13 N3   SING N N 23 
VX2 C13 H13  SING N N 24 
VX2 C7  C2   SING Y N 25 
VX2 C7  C6   DOUB Y N 26 
VX2 C7  H7   SING N N 27 
VX2 C11 H11  SING N N 28 
VX2 C16 C15  SING N N 29 
VX2 C15 C14  SING N N 30 
VX2 C15 H15  SING N N 31 
VX2 C15 H15A SING N N 32 
VX2 C8  N1   DOUB Y N 33 
VX2 C8  C6   SING Y N 34 
VX2 N5  C8   SING Y N 35 
VX2 N3  HN3  SING N N 36 
VX2 C14 H14  SING N N 37 
VX2 C14 H14A SING N N 38 
VX2 C17 C16  SING N N 39 
VX2 C16 H16  SING N N 40 
VX2 C16 H16A SING N N 41 
VX2 C17 C18  SING N N 42 
VX2 C17 H17  SING N N 43 
VX2 C17 H17A SING N N 44 
VX2 C18 H18  SING N N 45 
VX2 C18 H18A SING N N 46 
VX2 N4  N5   SING Y N 47 
# 
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 
VX2 SMILES           ACDLabs              10.04 "FC(F)(F)c4cccc(c2nnc1ccc(nn12)NC3CCCCC3)c4"                                                                                              
VX2 SMILES_CANONICAL CACTVS               3.341 "FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23"                                                                                              
VX2 SMILES           CACTVS               3.341 "FC(F)(F)c1cccc(c1)c2nnc3ccc(NC4CCCCC4)nn23"                                                                                              
VX2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4"                                                                                            
VX2 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(F)(F)F)c2nnc3n2nc(cc3)NC4CCCCC4"                                                                                            
VX2 InChI            InChI                1.03  "InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)" 
VX2 InChIKey         InChI                1.03  XYYDXQCAYXOGQT-UHFFFAOYSA-N                                                                                                               
# 
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 
VX2 "SYSTEMATIC NAME" ACDLabs              10.04 "N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine"  
VX2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridazin-6-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 
VX2 "Create component"     2007-11-28 RCSB 
VX2 "Modify aromatic_flag" 2011-06-04 RCSB 
VX2 "Modify descriptor"    2011-06-04 RCSB 
# 
