data_G44
# 
_chem_comp.id                                    G44 
_chem_comp.name                                  4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        344.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G44 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
G44 C1   C1   C 0 1 N N N 22.015 -16.817 25.341 -6.655 -1.998 1.405  C1   G44 1  
G44 C2   C2   C 0 1 Y N N 20.981 -15.731 25.181 -6.259 -0.629 0.914  C2   G44 2  
G44 C3   C3   C 0 1 Y N N 21.203 -14.512 25.795 -7.179 0.404  0.932  C3   G44 3  
G44 C4   C4   C 0 1 Y N N 20.295 -13.469 25.677 -6.824 1.664  0.483  C4   G44 4  
G44 C5   C5   C 0 1 Y N N 19.156 -13.629 24.931 -5.548 1.899  0.015  C5   G44 5  
G44 C6   C6   C 0 1 Y N N 18.904 -14.836 24.289 -4.613 0.861  -0.005 C6   G44 6  
G44 C7   C7   C 0 1 Y N N 19.846 -15.896 24.408 -4.977 -0.407 0.455  C7   G44 7  
G44 C8   C8   C 0 1 N N N 17.773 -14.936 23.328 -3.245 1.104  -0.504 C8   G44 8  
G44 O9   O9   O 0 1 N N N 17.011 -15.876 23.262 -2.887 2.234  -0.770 O9   G44 9  
G44 C10  C10  C 0 1 Y N N 17.790 -13.921 22.209 -2.309 -0.030 -0.681 C10  G44 10 
G44 C11  C11  C 0 1 Y N N 19.020 -13.833 21.505 -2.776 -1.296 -1.054 C11  G44 11 
G44 C12  C12  C 0 1 Y N N 19.168 -12.938 20.452 -1.872 -2.327 -1.209 C12  G44 12 
G44 N13  N13  N 0 1 Y N N 18.116 -12.193 20.065 -0.582 -2.135 -1.013 N13  G44 13 
G44 C14  C14  C 0 1 Y N N 16.882 -12.230 20.593 -0.094 -0.956 -0.660 C14  G44 14 
G44 N15  N15  N 0 1 N N N 15.938 -11.303 20.016 1.274  -0.808 -0.466 N15  G44 15 
G44 C16  C16  C 0 1 N N N 14.480 -11.367 19.590 1.822  0.493  -0.075 C16  G44 16 
G44 C17  C17  C 0 1 Y N N 13.544 -11.021 20.727 3.318  0.385  0.069  C17  G44 17 
G44 C18  C18  C 0 1 Y N N 13.053 -12.106 21.370 3.869  0.039  1.290  C18  G44 18 
G44 C19  C19  C 0 1 Y N N 12.268 -11.994 22.479 5.239  -0.061 1.428  C19  G44 19 
G44 C20  C20  C 0 1 Y N N 11.990 -10.734 22.968 6.067  0.188  0.334  C20  G44 20 
G44 C21  C21  C 0 1 Y N N 12.447 -9.579  22.327 5.506  0.536  -0.894 C21  G44 21 
G44 C22  C22  C 0 1 Y N N 13.239 -9.742  21.174 4.135  0.627  -1.021 C22  G44 22 
G44 C23  C23  C 0 1 N N N 11.113 -10.745 24.141 7.538  0.083  0.476  C23  G44 23 
G44 N24  N24  N 0 1 N N N 10.674 -11.890 24.539 8.354  0.329  -0.606 N24  G44 24 
G44 N25  N25  N 0 1 N N N 10.747 -9.614  24.854 8.059  -0.242 1.625  N25  G44 25 
G44 C26  C26  C 0 1 Y N N 16.714 -13.093 21.744 -0.936 0.137  -0.487 C26  G44 26 
G44 H11A 1H1  H 0 0 N N N 22.267 -17.233 24.354 -6.454 -2.073 2.473  H11A G44 27 
G44 H12A 2H1  H 0 0 N N N 22.920 -16.396 25.803 -7.719 -2.155 1.223  H12A G44 28 
G44 H13  3H1  H 0 1 N N N 21.612 -17.615 25.983 -6.080 -2.755 0.872  H13  G44 29 
G44 H3   H3   H 0 1 N N N 22.101 -14.369 26.378 -8.180 0.226  1.296  H3   G44 30 
G44 H4   H4   H 0 1 N N N 20.486 -12.529 26.174 -7.548 2.465  0.498  H4   G44 31 
G44 H5   H5   H 0 1 N N N 18.452 -12.815 24.842 -5.272 2.882  -0.335 H5   G44 32 
G44 H7   H7   H 0 1 N N N 19.674 -16.830 23.894 -4.258 -1.213 0.446  H7   G44 33 
G44 H11  H11  H 0 1 N N N 19.847 -14.466 21.790 -3.830 -1.464 -1.217 H11  G44 34 
G44 H12  H12  H 0 1 N N N 20.119 -12.841 19.949 -2.226 -3.306 -1.496 H12  G44 35 
G44 HN15 HN15 H 0 0 N N N 15.913 -10.584 20.710 1.866  -1.567 -0.589 HN15 G44 36 
G44 H161 1H16 H 0 0 N N N 14.320 -10.649 18.772 1.583  1.232  -0.840 H161 G44 37 
G44 H162 2H16 H 0 0 N N N 14.262 -12.396 19.269 1.387  0.800  0.876  H162 G44 38 
G44 H18  H18  H 0 1 N N N 13.290 -13.090 20.993 3.227  -0.153 2.136  H18  G44 39 
G44 H19  H19  H 0 1 N N N 11.872 -12.873 22.965 5.668  -0.330 2.382  H19  G44 40 
G44 H21  H21  H 0 1 N N N 12.201 -8.597  22.703 6.142  0.729  -1.745 H21  G44 41 
G44 H22  H22  H 0 1 N N N 13.607 -8.878  20.641 3.698  0.893  -1.973 H22  G44 42 
G44 H241 1H24 H 0 0 N N N 10.092 -11.754 25.341 7.965  0.571  -1.462 H241 G44 43 
G44 H242 2H24 H 0 0 N N N 10.882 -12.771 24.114 9.317  0.260  -0.513 H242 G44 44 
G44 HN25 HN25 H 0 0 N N N 11.169 -8.812  24.431 7.485  -0.415 2.387  HN25 G44 45 
G44 H26  H26  H 0 1 N N N 15.765 -13.114 22.260 -0.535 1.099  -0.204 H26  G44 46 
# 
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 
G44 C1  C2   SING N N 1  
G44 C1  H11A SING N N 2  
G44 C1  H12A SING N N 3  
G44 C1  H13  SING N N 4  
G44 C2  C7   SING Y N 5  
G44 C2  C3   DOUB Y N 6  
G44 C3  C4   SING Y N 7  
G44 C3  H3   SING N N 8  
G44 C4  C5   DOUB Y N 9  
G44 C4  H4   SING N N 10 
G44 C5  C6   SING Y N 11 
G44 C5  H5   SING N N 12 
G44 C6  C8   SING N N 13 
G44 C6  C7   DOUB Y N 14 
G44 C7  H7   SING N N 15 
G44 C8  C10  SING N N 16 
G44 C8  O9   DOUB N N 17 
G44 C10 C11  DOUB Y N 18 
G44 C10 C26  SING Y N 19 
G44 C11 C12  SING Y N 20 
G44 C11 H11  SING N N 21 
G44 C12 N13  DOUB Y N 22 
G44 C12 H12  SING N N 23 
G44 N13 C14  SING Y N 24 
G44 C14 N15  SING N N 25 
G44 C14 C26  DOUB Y N 26 
G44 N15 C16  SING N N 27 
G44 N15 HN15 SING N N 28 
G44 C16 C17  SING N N 29 
G44 C16 H161 SING N N 30 
G44 C16 H162 SING N N 31 
G44 C17 C22  DOUB Y N 32 
G44 C17 C18  SING Y N 33 
G44 C18 C19  DOUB Y N 34 
G44 C18 H18  SING N N 35 
G44 C19 C20  SING Y N 36 
G44 C19 H19  SING N N 37 
G44 C20 C21  DOUB Y N 38 
G44 C20 C23  SING N N 39 
G44 C21 C22  SING Y N 40 
G44 C21 H21  SING N N 41 
G44 C22 H22  SING N N 42 
G44 C23 N24  SING N N 43 
G44 C23 N25  DOUB N N 44 
G44 N24 H241 SING N N 45 
G44 N24 H242 SING N N 46 
G44 N25 HN25 SING N N 47 
G44 C26 H26  SING N N 48 
# 
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 
G44 SMILES           ACDLabs              10.04 O=C(c2ccnc(NCc1ccc(C(=[N@H])N)cc1)c2)c3cccc(c3)C                                                                                                            
G44 InChI            InChI                1.02b InChI=1/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)/f/h22,25H,23H2/b22-21+ 
G44 InChIKey         InChI                1.02b MBJYEMUMDMGQQC-BRLXTMAWDC                                                                                                                                   
G44 SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)C(=O)c2ccnc(NCc3ccc(cc3)C(N)=N)c2                                                                                                                
G44 SMILES           CACTVS               3.341 Cc1cccc(c1)C(=O)c2ccnc(NCc3ccc(cc3)C(N)=N)c2                                                                                                                
G44 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc(cc1)CNc2cc(ccn2)C(=O)c3cccc(c3)C)/N                                                                                                          
G44 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNc2cc(ccn2)C(=O)c3cccc(c3)C)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 
G44 "SYSTEMATIC NAME" ACDLabs              10.04 4-[({4-[(3-methylphenyl)carbonyl]pyridin-2-yl}amino)methyl]benzenecarboximidamide 
G44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[[4-(3-methylphenyl)carbonylpyridin-2-yl]amino]methyl]benzenecarboximidamide   
# 
