data_LKG
# 
_chem_comp.id                                    LKG 
_chem_comp.name                                  4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        302.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LKG 
_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        3CCN 
_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 
LKG N1   N1   N 0 1 Y N N 19.894 14.038 56.737 -0.094 -1.543 -0.303 N1   LKG 1  
LKG N3   N3   N 0 1 Y N N 20.849 15.990 56.440 0.678  -3.439 0.406  N3   LKG 2  
LKG C4   C4   C 0 1 Y N N 17.307 12.576 58.622 -3.176 0.506  0.030  C4   LKG 3  
LKG C5   C5   C 0 1 Y N N 17.615 11.223 58.481 -2.864 1.621  -0.746 C5   LKG 4  
LKG C6   C6   C 0 1 Y N N 16.747 10.246 58.965 -3.783 2.641  -0.884 C6   LKG 5  
LKG C7   C7   C 0 1 Y N N 18.181 13.547 58.128 -2.192 -0.594 0.182  C7   LKG 6  
LKG C8   C8   C 0 1 Y N N 18.096 14.868 58.583 -2.519 -1.718 0.970  C8   LKG 7  
LKG C10  C10  C 0 1 Y N N 19.885 15.384 57.125 -0.380 -2.647 0.465  C10  LKG 8  
LKG C13  C13  C 0 1 Y N N 22.055 11.723 55.993 2.715  0.156  -0.857 C13  LKG 9  
LKG C15  C15  C 0 1 Y N N 24.051 11.037 57.159 4.748  0.716  0.278  C15  LKG 10 
LKG C17  C17  C 0 1 Y N N 22.029 9.709  57.319 2.898  2.247  0.297  C17  LKG 11 
LKG C14  C14  C 0 1 Y N N 23.395 11.941 56.318 4.008  -0.166 -0.485 C14  LKG 12 
LKG C16  C16  C 0 1 Y N N 23.366 9.929  57.655 4.195  1.926  0.671  C16  LKG 13 
LKG O1   O1   O 0 1 N N N 24.000 9.042  58.467 4.922  2.795  1.422  O1   LKG 14 
LKG C18  C18  C 0 1 Y N N 21.373 10.612 56.484 2.161  1.361  -0.466 C18  LKG 15 
LKG C12  C12  C 0 1 N N N 21.320 12.698 55.070 1.911  -0.805 -1.694 C12  LKG 16 
LKG C11  C11  C 0 1 Y N N 20.924 13.978 55.811 1.150  -1.742 -0.791 C11  LKG 17 
LKG N2   N2   N 0 1 Y N N 19.105 13.207 57.203 -1.031 -0.516 -0.430 N2   LKG 18 
LKG N4   N4   N 0 1 Y N N 21.442 15.196 55.692 1.576  -2.895 -0.339 N4   LKG 19 
LKG C9   C9   C 0 1 Y N N 18.968 15.821 58.075 -1.625 -2.731 1.117  C9   LKG 20 
LKG C3   C3   C 0 1 Y N N 16.116 12.946 59.254 -4.413 0.431  0.667  C3   LKG 21 
LKG C2   C2   C 0 1 Y N N 15.243 11.973 59.738 -5.322 1.460  0.526  C2   LKG 22 
LKG C1   C1   C 0 1 Y N N 15.558 10.625 59.596 -5.012 2.559  -0.253 C1   LKG 23 
LKG H5   H5   H 0 1 N N N 18.533 10.930 57.993 -1.905 1.686  -1.239 H5   LKG 24 
LKG H6   H6   H 0 1 N N N 16.992 9.200  58.853 -3.543 3.505  -1.485 H6   LKG 25 
LKG H8   H8   H 0 1 N N N 17.359 15.143 59.323 -3.481 -1.772 1.459  H8   LKG 26 
LKG H15  H15  H 0 1 N N N 25.086 11.197 57.424 5.758  0.463  0.568  H15  LKG 27 
LKG H17  H17  H 0 1 N N N 21.507 8.845  57.703 2.465  3.188  0.602  H17  LKG 28 
LKG H14  H14  H 0 1 N N N 23.919 12.799 55.924 4.438  -1.108 -0.791 H14  LKG 29 
LKG HO1  HO1  H 0 1 N N N 24.148 8.230  57.996 5.439  3.426  0.903  HO1  LKG 30 
LKG H18  H18  H 0 1 N N N 20.339 10.451 56.218 1.152  1.611  -0.758 H18  LKG 31 
LKG H12  H12  H 0 1 N N N 21.983 12.963 54.233 1.209  -0.248 -2.314 H12  LKG 32 
LKG H12A H12A H 0 0 N N N 20.404 12.209 54.707 2.582  -1.380 -2.332 H12A LKG 33 
LKG H9   H9   H 0 1 N N N 18.936 16.850 58.401 -1.870 -3.593 1.719  H9   LKG 34 
LKG H3   H3   H 0 1 N N N 15.871 13.992 59.368 -4.660 -0.431 1.269  H3   LKG 35 
LKG H2   H2   H 0 1 N N N 14.323 12.265 60.223 -6.281 1.402  1.020  H2   LKG 36 
LKG H1   H1   H 0 1 N N N 14.883 9.871  59.974 -5.727 3.360  -0.363 H1   LKG 37 
# 
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 
LKG N1  C10  SING Y N 1  
LKG N1  C11  SING Y N 2  
LKG N1  N2   SING Y N 3  
LKG N3  C10  DOUB Y N 4  
LKG N3  N4   SING Y N 5  
LKG C4  C5   DOUB Y N 6  
LKG C4  C7   SING N N 7  
LKG C4  C3   SING Y N 8  
LKG C5  C6   SING Y N 9  
LKG C6  C1   DOUB N N 10 
LKG C7  C8   SING Y N 11 
LKG C7  N2   DOUB N N 12 
LKG C8  C9   DOUB Y N 13 
LKG C10 C9   SING Y N 14 
LKG C13 C14  DOUB Y N 15 
LKG C13 C18  SING N N 16 
LKG C13 C12  SING Y N 17 
LKG C15 C14  SING Y N 18 
LKG C15 C16  DOUB Y N 19 
LKG C17 C16  SING N N 20 
LKG C17 C18  DOUB Y N 21 
LKG C16 O1   SING Y N 22 
LKG C12 C11  SING N N 23 
LKG C11 N4   DOUB Y N 24 
LKG C3  C2   DOUB Y N 25 
LKG C2  C1   SING N N 26 
LKG C5  H5   SING N N 27 
LKG C6  H6   SING N N 28 
LKG C8  H8   SING N N 29 
LKG C15 H15  SING N N 30 
LKG C17 H17  SING N N 31 
LKG C14 H14  SING N N 32 
LKG O1  HO1  SING N N 33 
LKG C18 H18  SING Y N 34 
LKG C12 H12  SING N N 35 
LKG C12 H12A SING Y N 36 
LKG C9  H9   SING N N 37 
LKG C3  H3   SING Y N 38 
LKG C2  H2   SING N N 39 
LKG C1  H1   SING N N 40 
# 
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 
LKG SMILES           ACDLabs              10.04 n1c(ccc2nnc(n12)Cc3ccc(O)cc3)c4ccccc4                                                                     
LKG InChI            InChI                1.02b InChI=1/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2 
LKG InChIKey         InChI                1.02b ZGJYGQLGSXWEMY-UHFFFAOYAV                                                                                 
LKG SMILES_CANONICAL CACTVS               3.341 Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1                                                                       
LKG SMILES           CACTVS               3.341 Oc1ccc(Cc2nnc3ccc(nn23)c4ccccc4)cc1                                                                       
LKG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O                                                                     
LKG SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2ccc3nnc(n3n2)Cc4ccc(cc4)O                                                                     
# 
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 
LKG "SYSTEMATIC NAME" ACDLabs              10.04 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol  
LKG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)methyl]phenol 
# 
