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 #