data_0JJ
# 
_chem_comp.id                                    0JJ 
_chem_comp.name                                  "7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N8 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-23 
_chem_comp.pdbx_modified_date                    2012-05-25 
_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                        404.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0JJ 
_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        4DEG 
_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 
0JJ C7  C7  C 0 1 N N N 14.084 11.352 60.337 3.882  -4.284 1.443  C7  0JJ 1  
0JJ C5  C5  C 0 1 Y N N 15.331 11.379 59.452 4.315  -3.075 0.654  C5  0JJ 2  
0JJ C6  C6  C 0 1 Y N N 16.079 12.493 59.300 3.550  -1.935 0.638  C6  0JJ 3  
0JJ N2  N2  N 0 1 Y N N 15.741 10.285 58.795 5.425  -3.086 -0.024 N2  0JJ 4  
0JJ S1  S1  S 0 1 Y N N 17.107 10.717 57.959 5.581  -1.572 -0.775 S1  0JJ 5  
0JJ C4  C4  C 0 1 Y N N 17.136 12.323 58.494 4.070  -0.913 -0.125 C4  0JJ 6  
0JJ C3  C3  C 0 1 Y N N 18.104 13.237 58.087 3.496  0.431  -0.351 C3  0JJ 7  
0JJ C1  C1  C 0 1 Y N N 18.134 14.523 58.633 4.181  1.353  -1.173 C1  0JJ 8  
0JJ C2  C2  C 0 1 Y N N 19.103 15.412 58.188 3.662  2.591  -1.387 C2  0JJ 9  
0JJ N1  N1  N 0 1 Y N N 18.998 12.878 57.140 2.350  0.752  0.212  N1  0JJ 10 
0JJ N3  N3  N 0 1 Y N N 19.871 13.658 56.732 1.793  2.016  0.009  N3  0JJ 11 
0JJ C8  C8  C 0 1 Y N N 19.988 14.960 57.214 2.439  2.937  -0.781 C8  0JJ 12 
0JJ N4  N4  N 0 1 Y N N 21.015 15.523 56.578 1.689  4.027  -0.791 N4  0JJ 13 
0JJ N5  N5  N 0 1 Y N N 21.537 14.736 55.771 0.643  3.829  -0.068 N5  0JJ 14 
0JJ C9  C9  C 0 1 Y N N 20.897 13.564 55.796 0.664  2.622  0.439  C9  0JJ 15 
0JJ C10 C10 C 0 1 N N N 21.182 12.297 54.979 -0.383 2.016  1.338  C10 0JJ 16 
0JJ N6  N6  N 0 1 N N N 21.123 11.095 55.835 -1.398 1.344  0.522  N6  0JJ 17 
0JJ C11 C11 C 0 1 Y N N 22.126 10.711 56.640 -2.469 0.709  1.133  C11 0JJ 18 
0JJ C12 C12 C 0 1 Y N N 23.365 11.359 56.659 -2.600 0.697  2.512  C12 0JJ 19 
0JJ C13 C13 C 0 1 Y N N 24.360 10.903 57.527 -3.683 0.053  3.096  C13 0JJ 20 
0JJ N7  N7  N 0 1 Y N N 24.148 9.863  58.326 -4.598 -0.552 2.375  N7  0JJ 21 
0JJ C15 C15 C 0 1 Y N N 22.971 9.210  58.331 -4.534 -0.579 1.040  C15 0JJ 22 
0JJ C16 C16 C 0 1 Y N N 22.766 8.123  59.183 -5.522 -1.232 0.280  C16 0JJ 23 
0JJ C14 C14 C 0 1 Y N N 21.936 9.624  57.488 -3.466 0.058  0.364  C14 0JJ 24 
0JJ N8  N8  N 0 1 Y N N 20.758 8.981  57.496 -3.402 0.036  -0.967 N8  0JJ 25 
0JJ C18 C18 C 0 1 Y N N 20.542 7.944  58.295 -4.317 -0.563 -1.688 C18 0JJ 26 
0JJ C17 C17 C 0 1 Y N N 21.529 7.475  59.165 -5.398 -1.224 -1.094 C17 0JJ 27 
0JJ O1  O1  O 0 1 N N N 21.230 6.392  59.954 -6.332 -1.836 -1.868 O1  0JJ 28 
0JJ C19 C19 C 0 1 N N N 22.043 6.181  61.119 -6.149 -1.766 -3.283 C19 0JJ 29 
0JJ H1  H1  H 0 1 N N N 13.643 10.345 60.319 3.269  -4.928 0.813  H1  0JJ 30 
0JJ H2  H2  H 0 1 N N N 14.361 11.612 61.369 4.762  -4.833 1.778  H2  0JJ 31 
0JJ H3  H3  H 0 1 N N N 13.351 12.080 59.960 3.303  -3.964 2.309  H3  0JJ 32 
0JJ H4  H4  H 0 1 N N N 15.847 13.431 59.782 2.619  -1.848 1.178  H4  0JJ 33 
0JJ H5  H5  H 0 1 N N N 17.418 14.819 59.386 5.118  1.075  -1.631 H5  0JJ 34 
0JJ H6  H6  H 0 1 N N N 19.167 16.415 58.582 4.182  3.300  -2.014 H6  0JJ 35 
0JJ H7  H7  H 0 1 N N N 20.432 12.207 54.180 0.085  1.292  2.004  H7  0JJ 36 
0JJ H8  H8  H 0 1 N N N 22.185 12.373 54.534 -0.854 2.802  1.929  H8  0JJ 37 
0JJ H9  H9  H 0 1 N N N 20.328 11.221 56.429 -1.321 1.344  -0.444 H9  0JJ 38 
0JJ H10 H10 H 0 1 N N N 23.551 12.202 56.010 -1.862 1.186  3.130  H10 0JJ 39 
0JJ H11 H11 H 0 1 N N N 25.317 11.404 57.549 -3.774 0.051  4.172  H11 0JJ 40 
0JJ H12 H12 H 0 1 N N N 23.551 7.789  59.845 -6.355 -1.726 0.759  H12 0JJ 41 
0JJ H13 H13 H 0 1 N N N 19.581 7.451  58.272 -4.229 -0.557 -2.765 H13 0JJ 42 
0JJ H14 H14 H 0 1 N N N 21.694 5.285  61.653 -6.146 -0.723 -3.599 H14 0JJ 43 
0JJ H15 H15 H 0 1 N N N 23.091 6.041  60.814 -5.198 -2.229 -3.550 H15 0JJ 44 
0JJ H16 H16 H 0 1 N N N 21.968 7.056  61.782 -6.962 -2.294 -3.781 H16 0JJ 45 
# 
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 
0JJ C10 C9  SING N N 1  
0JJ C10 N6  SING N N 2  
0JJ N5  C9  DOUB Y N 3  
0JJ N5  N4  SING Y N 4  
0JJ C9  N3  SING Y N 5  
0JJ N6  C11 SING N N 6  
0JJ N4  C8  DOUB Y N 7  
0JJ C11 C12 DOUB Y N 8  
0JJ C11 C14 SING Y N 9  
0JJ C12 C13 SING Y N 10 
0JJ N3  N1  SING Y N 11 
0JJ N3  C8  SING Y N 12 
0JJ N1  C3  DOUB Y N 13 
0JJ C8  C2  SING Y N 14 
0JJ C14 N8  DOUB Y N 15 
0JJ C14 C15 SING Y N 16 
0JJ N8  C18 SING Y N 17 
0JJ C13 N7  DOUB Y N 18 
0JJ S1  C4  SING Y N 19 
0JJ S1  N2  SING Y N 20 
0JJ C3  C4  SING N N 21 
0JJ C3  C1  SING Y N 22 
0JJ C2  C1  DOUB Y N 23 
0JJ C18 C17 DOUB Y N 24 
0JJ N7  C15 SING Y N 25 
0JJ C15 C16 DOUB Y N 26 
0JJ C4  C6  DOUB Y N 27 
0JJ N2  C5  DOUB Y N 28 
0JJ C17 C16 SING Y N 29 
0JJ C17 O1  SING N N 30 
0JJ C6  C5  SING Y N 31 
0JJ C5  C7  SING N N 32 
0JJ O1  C19 SING N N 33 
0JJ C7  H1  SING N N 34 
0JJ C7  H2  SING N N 35 
0JJ C7  H3  SING N N 36 
0JJ C6  H4  SING N N 37 
0JJ C1  H5  SING N N 38 
0JJ C2  H6  SING N N 39 
0JJ C10 H7  SING N N 40 
0JJ C10 H8  SING N N 41 
0JJ N6  H9  SING N N 42 
0JJ C12 H10 SING N N 43 
0JJ C13 H11 SING N N 44 
0JJ C16 H12 SING N N 45 
0JJ C18 H13 SING N N 46 
0JJ C19 H14 SING N N 47 
0JJ C19 H15 SING N N 48 
0JJ C19 H16 SING N N 49 
# 
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 
0JJ SMILES           ACDLabs              12.01 "n4n1c(nnc1CNc2c3ncc(OC)cc3ncc2)ccc4c5snc(c5)C"                                                                                                
0JJ InChI            InChI                1.03  "InChI=1S/C19H16N8OS/c1-11-7-16(29-26-11)13-3-4-17-23-24-18(27(17)25-13)10-21-14-5-6-20-15-8-12(28-2)9-22-19(14)15/h3-9H,10H2,1-2H3,(H,20,21)" 
0JJ InChIKey         InChI                1.03  QMWKLCXWSJTEFT-UHFFFAOYSA-N                                                                                                                    
0JJ SMILES_CANONICAL CACTVS               3.370 "COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)ccnc2c1"                                                                                                
0JJ SMILES           CACTVS               3.370 "COc1cnc2c(NCc3nnc4ccc(nn34)c5snc(C)c5)ccnc2c1"                                                                                                
0JJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc5c4ncc(c5)OC"                                                                                                
0JJ SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(sn1)c2ccc3nnc(n3n2)CNc4ccnc5c4ncc(c5)OC"                                                                                                
# 
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 
0JJ "SYSTEMATIC NAME" ACDLabs              12.01 "7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-amine"  
0JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-methoxy-N-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-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 
0JJ "Create component" 2012-01-23 RCSB 
# 
