data_0XF
# 
_chem_comp.id                                    0XF 
_chem_comp.name                                  "6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-24 
_chem_comp.pdbx_modified_date                    2013-08-09 
_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                        355.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0XF 
_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        4GFG 
_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 
0XF N3  N3  N 0 1 Y N N 4.571  2.347  13.766 1.584  2.000  -0.923 N3  0XE 1  
0XF C5  C5  C 0 1 Y N N 4.440  0.347  15.085 -0.563 2.088  -0.147 C5  0XE 2  
0XF C6  C6  C 0 1 Y N N 3.062  0.203  14.788 -0.411 0.849  0.506  C6  0XE 3  
0XF C8  C8  C 0 1 Y N N 2.504  1.197  13.958 0.821  0.206  0.401  C8  0XE 4  
0XF C13 C13 C 0 1 N N N -3.155 -2.603 14.686 -5.583 -2.524 -1.344 C13 0XE 5  
0XF C15 C15 C 0 1 Y N N 0.503  -2.422 15.858 -2.367 -0.629 -0.797 C15 0XE 6  
0XF C20 C20 C 0 1 N N N -1.208 5.041  11.835 6.137  -0.717 0.896  C20 0XE 7  
0XF C21 C21 C 0 1 N N N -0.323 4.553  10.669 5.022  0.012  1.649  C21 0XE 8  
0XF C22 C22 C 0 1 N N N 1.153  4.389  11.061 3.749  -0.837 1.620  C22 0XE 9  
0XF C24 C24 C 0 1 N N S 0.473  4.023  13.522 4.436  -1.794 -0.583 C24 0XE 10 
0XF C26 C26 C 0 1 N N N -1.017 4.210  13.121 5.709  -0.945 -0.554 C26 0XE 11 
0XF C1  C1  C 0 1 Y N N 3.242  2.267  13.442 1.820  0.827  -0.340 C1  0XE 12 
0XF N2  N2  N 0 1 N N N 2.698  3.251  12.631 3.061  0.225  -0.472 N2  0XE 13 
0XF N4  N4  N 0 1 Y N N 5.187  1.386  14.590 0.453  2.599  -0.832 N4  0XE 14 
0XF N7  N7  N 0 1 N N N 2.298  -0.872 15.322 -1.453 0.287  1.230  N7  0XE 15 
0XF C9  C9  C 0 1 N N N 5.161  -0.620 15.960 -1.845 2.814  -0.071 C9  0XE 16 
0XF O10 O10 O 0 1 N N N 4.554  -1.492 16.579 -2.790 2.320  0.514  O10 0XE 17 
0XF N11 N11 N 0 1 N N N 6.514  -0.475 16.051 -1.970 4.024  -0.650 N11 0XE 18 
0XF C12 C12 C 0 1 Y N N -1.737 -2.138 14.837 -4.459 -1.764 -0.688 C12 0XE 19 
0XF C14 C14 C 0 1 Y N N -0.845 -2.840 15.695 -3.378 -1.323 -1.439 C14 0XE 20 
0XF C16 C16 C 0 1 Y N N 0.954  -1.286 15.152 -2.465 -0.404 0.572  C16 0XE 21 
0XF N17 N17 N 0 1 Y N N 0.099  -0.604 14.321 -3.512 -0.841 1.253  N17 0XE 22 
0XF C18 C18 C 0 1 Y N N -1.212 -1.005 14.159 -4.493 -1.501 0.667  C18 0XE 23 
0XF C19 C19 C 0 1 N N N -2.032 -0.156 13.211 -5.664 -1.977 1.488  C19 0XE 24 
0XF C23 C23 C 0 1 N N R 1.285  3.454  12.278 3.321  -1.066 0.169  C23 0XE 25 
0XF N25 N25 N 0 1 N N N 1.021  5.294  14.059 4.025  -2.014 -1.976 N25 0XE 26 
0XF H1  H1  H 0 1 N N N 1.455  1.129  13.709 0.994  -0.746 0.881  H1  0XE 27 
0XF H2  H2  H 0 1 N N N -3.219 -3.323 13.857 -5.364 -3.591 -1.318 H2  0XE 28 
0XF H3  H3  H 0 1 N N N -3.483 -3.087 15.618 -6.513 -2.330 -0.810 H3  0XE 29 
0XF H4  H4  H 0 1 N N N -3.803 -1.740 14.473 -5.684 -2.199 -2.380 H4  0XE 30 
0XF H5  H5  H 0 1 N N N 1.171  -2.964 16.511 -1.512 -0.272 -1.351 H5  0XE 31 
0XF H6  H6  H 0 1 N N N -0.955 6.089  12.053 7.044  -0.112 0.917  H6  0XE 32 
0XF H7  H7  H 0 1 N N N -2.262 4.975  11.527 6.331  -1.677 1.374  H7  0XE 33 
0XF H8  H8  H 0 1 N N N -0.389 5.284  9.850  5.327  0.174  2.682  H8  0XE 34 
0XF H9  H9  H 0 1 N N N -0.704 3.580  10.324 4.828  0.972  1.171  H9  0XE 35 
0XF H10 H10 H 0 1 N N N 1.708  3.961  10.213 3.942  -1.798 2.098  H10 0XE 36 
0XF H11 H11 H 0 1 N N N 1.572  5.374  11.314 2.954  -0.318 2.156  H11 0XE 37 
0XF H12 H12 H 0 1 N N N 0.513  3.261  14.315 4.629  -2.755 -0.105 H12 0XE 38 
0XF H13 H13 H 0 1 N N N -1.538 4.719  13.945 5.516  0.015  -1.032 H13 0XE 39 
0XF H14 H14 H 0 1 N N N -1.463 3.217  12.963 6.504  -1.464 -1.090 H14 0XE 40 
0XF H15 H15 H 0 1 N N N 3.165  3.143  11.753 3.758  0.659  -0.989 H15 0XE 41 
0XF H16 H16 H 0 1 N N N 2.817  -1.456 15.946 -1.476 0.377  2.196  H16 0XE 42 
0XF H17 H17 H 0 1 N N N 7.045  -1.089 16.635 -1.216 4.419  -1.117 H17 0XE 43 
0XF H18 H18 H 0 1 N N N 6.976  0.245  15.533 -2.813 4.502  -0.600 H18 0XE 44 
0XF H19 H19 H 0 1 N N N -1.199 -3.707 16.233 -3.327 -1.516 -2.500 H19 0XE 45 
0XF H20 H20 H 0 1 N N N -1.407 0.656  12.811 -6.433 -1.206 1.506  H20 0XE 46 
0XF H21 H21 H 0 1 N N N -2.397 -0.780 12.382 -6.071 -2.887 1.047  H21 0XE 47 
0XF H22 H22 H 0 1 N N N -2.889 0.274  13.751 -5.333 -2.184 2.506  H22 0XE 48 
0XF H23 H23 H 0 1 N N N 0.841  2.483  12.011 2.414  -1.671 0.149  H23 0XE 49 
0XF H24 H24 H 0 1 N N N 0.467  5.595  14.835 4.746  -2.494 -2.494 H24 0XE 50 
0XF H25 H25 H 0 1 N N N 1.964  5.150  14.359 3.152  -2.517 -2.020 H25 0XE 51 
# 
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 
0XF C21 C22 SING N N 1  
0XF C21 C20 SING N N 2  
0XF C22 C23 SING N N 3  
0XF C20 C26 SING N N 4  
0XF C23 N2  SING N N 5  
0XF C23 C24 SING N N 6  
0XF N2  C1  SING N N 7  
0XF C26 C24 SING N N 8  
0XF C19 C18 SING N N 9  
0XF C1  N3  DOUB Y N 10 
0XF C1  C8  SING Y N 11 
0XF C24 N25 SING N N 12 
0XF N3  N4  SING Y N 13 
0XF C8  C6  DOUB Y N 14 
0XF C18 N17 DOUB Y N 15 
0XF C18 C12 SING Y N 16 
0XF N17 C16 SING Y N 17 
0XF N4  C5  DOUB Y N 18 
0XF C13 C12 SING N N 19 
0XF C6  C5  SING Y N 20 
0XF C6  N7  SING N N 21 
0XF C12 C14 DOUB Y N 22 
0XF C5  C9  SING N N 23 
0XF C16 N7  SING N N 24 
0XF C16 C15 DOUB Y N 25 
0XF C14 C15 SING Y N 26 
0XF C9  N11 SING N N 27 
0XF C9  O10 DOUB N N 28 
0XF C8  H1  SING N N 29 
0XF C13 H2  SING N N 30 
0XF C13 H3  SING N N 31 
0XF C13 H4  SING N N 32 
0XF C15 H5  SING N N 33 
0XF C20 H6  SING N N 34 
0XF C20 H7  SING N N 35 
0XF C21 H8  SING N N 36 
0XF C21 H9  SING N N 37 
0XF C22 H10 SING N N 38 
0XF C22 H11 SING N N 39 
0XF C24 H12 SING N N 40 
0XF C26 H13 SING N N 41 
0XF C26 H14 SING N N 42 
0XF N2  H15 SING N N 43 
0XF N7  H16 SING N N 44 
0XF N11 H17 SING N N 45 
0XF N11 H18 SING N N 46 
0XF C14 H19 SING N N 47 
0XF C19 H20 SING N N 48 
0XF C19 H21 SING N N 49 
0XF C19 H22 SING N N 50 
0XF C23 H23 SING N N 51 
0XF N25 H24 SING N N 52 
0XF N25 H25 SING N N 53 
# 
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 
0XF SMILES           ACDLabs              12.01 "O=C(c2nnc(cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N"                                                                                                                              
0XF InChI            InChI                1.03  "InChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1" 
0XF InChIKey         InChI                1.03  XJZVCDVZCRLIKN-QWHCGFSZSA-N                                                                                                                                              
0XF SMILES_CANONICAL CACTVS               3.370 "Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C"                                                                                                                      
0XF SMILES           CACTVS               3.370 "Cc1ccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)nc1C"                                                                                                                          
0XF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N"                                                                                                                      
0XF SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)NC3CCCCC3N"                                                                                                                                
# 
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 
0XF "SYSTEMATIC NAME" ACDLabs              12.01 "6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide"  
0XF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(1R,2S)-2-azanylcyclohexyl]amino]-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0XF "Create component" 2012-08-24 RCSB 
0XF "Initial release"  2013-08-14 RCSB 
# 
