data_608
# 
_chem_comp.id                                    608 
_chem_comp.name                                  N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-16 
_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                        396.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     608 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
608 C10 C10 C 0 1 Y N N 24.992 5.126 31.341 2.514 -2.084 1.977  C10 608 1  
608 C11 C11 C 0 1 Y N N 24.602 5.134 29.973 2.483 -2.095 0.582  C11 608 2  
608 C12 C12 C 0 1 Y N N 23.572 4.205 29.533 1.961 -1.003 -0.112 C12 608 3  
608 C13 C13 C 0 1 Y N N 22.906 3.248 30.401 1.471 0.099  0.588  C13 608 4  
608 C14 C14 C 0 1 Y N N 23.290 3.227 31.785 1.502 0.110  1.983  C14 608 5  
608 C15 C15 C 0 1 Y N N 24.326 4.181 32.213 2.024 -0.982 2.677  C15 608 6  
608 C16 C16 C 0 1 Y N N 27.508 6.642 22.839 8.724 -0.604 -2.635 C16 608 7  
608 N4  N4  N 0 1 Y N N 28.189 6.285 21.690 8.853 0.519  -1.894 N4  608 8  
608 C17 C17 C 0 1 Y N N 26.881 5.589 23.582 7.668 -0.848 -3.498 C17 608 9  
608 C18 C18 C 0 1 Y N N 27.039 4.265 23.027 6.687 0.126  -3.600 C18 608 10 
608 C8  C8  C 0 1 Y N N 27.766 3.939 21.816 6.776 1.293  -2.860 C8  608 11 
608 C9  C9  C 0 1 Y N N 28.367 5.041 21.128 7.872 1.441  -2.026 C9  608 12 
608 C19 C19 C 0 1 Y N N 23.503 4.022 25.898 2.233 -1.708 -3.819 C19 608 13 
608 C20 C20 C 0 1 Y N N 22.149 4.367 25.749 1.061 -2.051 -4.465 C20 608 14 
608 C21 C21 C 0 1 Y N N 21.576 4.431 24.454 0.922 -1.756 -5.817 C21 608 15 
608 C22 C22 C 0 1 Y N N 22.392 4.136 23.310 1.978 -1.125 -6.455 C22 608 16 
608 N3  N3  N 0 1 Y N N 23.696 3.796 23.466 3.133 -0.780 -5.845 N3  608 17 
608 C23 C23 C 0 1 Y N N 24.255 3.736 24.728 3.232 -1.083 -4.531 C23 608 18 
608 N1  N1  N 0 1 N N N 25.559 3.423 24.854 4.433 -0.735 -3.862 N1  608 19 
608 C7  C7  C 0 1 N N N 26.383 3.080 23.724 5.520 -0.087 -4.520 C7  608 20 
608 C24 C24 C 0 1 N N N 24.119 4.041 27.213 2.370 -2.023 -2.386 C24 608 21 
608 N2  N2  N 0 1 N N N 23.216 4.273 28.214 1.929 -1.014 -1.507 N2  608 22 
608 O1  O1  O 0 1 N N N 25.333 3.884 27.396 2.869 -3.085 -2.017 O1  608 23 
608 O2  O2  O 0 1 N N N 24.791 4.350 33.532 2.055 -0.971 4.038  O2  608 24 
608 C1  C1  C 0 1 Y N N 23.568 2.499 36.538 5.611 -1.356 4.806  C1  608 25 
608 C2  C2  C 0 1 Y N N 22.592 3.464 37.013 5.549 -2.226 5.895  C2  608 26 
608 C3  C3  C 0 1 Y N N 22.319 4.728 36.343 4.312 -2.673 6.360  C3  608 27 
608 C4  C4  C 0 1 Y N N 23.065 5.038 35.132 3.138 -2.252 5.736  C4  608 28 
608 C5  C5  C 0 1 Y N N 24.039 4.083 34.655 3.221 -1.390 4.657  C5  608 29 
608 C6  C6  C 0 1 Y N N 24.307 2.816 35.332 4.437 -0.935 4.182  C6  608 30 
608 H10 H10 H 0 1 N N N 25.753 5.796 31.713 2.921 -2.938 2.512  H10 608 31 
608 H11 H11 H 0 1 N N N 25.062 5.817 29.274 2.867 -2.960 0.047  H11 608 32 
608 H13 H13 H 0 1 N N N 22.150 2.577 30.019 1.062 0.955  0.057  H13 608 33 
608 H14 H14 H 0 1 N N N 22.837 2.539 32.483 1.118 0.972  2.522  H14 608 34 
608 H16 H16 H 0 1 N N N 27.451 7.671 23.163 9.521 -1.330 -2.514 H16 608 35 
608 H17 H17 H 0 1 N N N 26.330 5.773 24.492 7.621 -1.770 -4.066 H17 608 36 
608 H8  H8  H 0 1 N N N 27.849 2.925 21.454 6.021 2.070  -2.922 H8  608 37 
608 H9  H9  H 0 1 N N N 28.930 4.904 20.217 7.995 2.334  -1.422 H9  608 38 
608 H20 H20 H 0 1 N N N 21.546 4.583 26.619 0.248 -2.545 -3.940 H20 608 39 
608 H21 H21 H 0 1 N N N 20.537 4.699 24.329 0.014 -2.010 -6.353 H21 608 40 
608 H22 H22 H 0 1 N N N 21.965 4.185 22.319 1.919 -0.872 -7.508 H22 608 41 
608 HN1 HN1 H 0 1 N N N 25.583 2.622 25.452 4.488 -0.969 -2.892 HN1 608 42 
608 H71 1H7 H 0 1 N N N 25.745 2.569 22.987 5.156 0.871  -4.909 H71 608 43 
608 H72 2H7 H 0 1 N N N 27.200 2.455 24.112 5.804 -0.700 -5.381 H72 608 44 
608 HN2 HN2 H 0 1 N N N 22.271 4.498 27.975 1.532 -0.178 -1.950 HN2 608 45 
608 H1  H1  H 0 1 N N N 23.738 1.573 37.067 6.574 -1.008 4.445  H1  608 46 
608 H2  H2  H 0 1 N N N 22.039 3.232 37.911 6.463 -2.553 6.381  H2  608 47 
608 H3  H3  H 0 1 N N N 21.584 5.416 36.734 4.263 -3.350 7.208  H3  608 48 
608 H4  H4  H 0 1 N N N 22.894 5.963 34.601 2.178 -2.604 6.102  H4  608 49 
608 H6  H6  H 0 1 N N N 25.042 2.128 34.941 4.493 -0.257 3.335  H6  608 50 
# 
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 
608 C9  N4  DOUB Y N 1  
608 C9  C8  SING Y N 2  
608 N4  C16 SING Y N 3  
608 C8  C18 DOUB Y N 4  
608 C16 C17 DOUB Y N 5  
608 C18 C17 SING Y N 6  
608 C18 C7  SING N N 7  
608 C22 N3  DOUB Y N 8  
608 C22 C21 SING Y N 9  
608 N3  C23 SING Y N 10 
608 C7  N1  SING N N 11 
608 C21 C20 DOUB Y N 12 
608 C23 N1  SING N N 13 
608 C23 C19 DOUB Y N 14 
608 C20 C19 SING Y N 15 
608 C19 C24 SING N N 16 
608 C24 O1  DOUB N N 17 
608 C24 N2  SING N N 18 
608 N2  C12 SING N N 19 
608 C12 C11 DOUB Y N 20 
608 C12 C13 SING Y N 21 
608 C11 C10 SING Y N 22 
608 C13 C14 DOUB Y N 23 
608 C10 C15 DOUB Y N 24 
608 C14 C15 SING Y N 25 
608 C15 O2  SING N N 26 
608 O2  C5  SING N N 27 
608 C5  C4  DOUB Y N 28 
608 C5  C6  SING Y N 29 
608 C4  C3  SING Y N 30 
608 C6  C1  DOUB Y N 31 
608 C3  C2  DOUB Y N 32 
608 C1  C2  SING Y N 33 
608 C10 H10 SING N N 34 
608 C11 H11 SING N N 35 
608 C13 H13 SING N N 36 
608 C14 H14 SING N N 37 
608 C16 H16 SING N N 38 
608 C17 H17 SING N N 39 
608 C8  H8  SING N N 40 
608 C9  H9  SING N N 41 
608 C20 H20 SING N N 42 
608 C21 H21 SING N N 43 
608 C22 H22 SING N N 44 
608 N1  HN1 SING N N 45 
608 C7  H71 SING N N 46 
608 C7  H72 SING N N 47 
608 N2  HN2 SING N N 48 
608 C1  H1  SING N N 49 
608 C2  H2  SING N N 50 
608 C3  H3  SING N N 51 
608 C4  H4  SING N N 52 
608 C6  H6  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 
608 SMILES           ACDLabs              10.04 O=C(c2cccnc2NCc1ccncc1)Nc4ccc(Oc3ccccc3)cc4                                                                                                               
608 InChI            InChI                1.02b InChI=1/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)/f/h27-28H 
608 InChIKey         InChI                1.02b CPVRYQAOUPSUDO-VEORKLDJCD                                                                                                                                 
608 SMILES_CANONICAL CACTVS               3.341 O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3NCc4ccncc4                                                                                                               
608 SMILES           CACTVS               3.341 O=C(Nc1ccc(Oc2ccccc2)cc1)c3cccnc3NCc4ccncc4                                                                                                               
608 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4                                                                                                             
608 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Oc2ccc(cc2)NC(=O)c3cccnc3NCc4ccncc4                                                                                                             
# 
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 
608 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide 
608 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide   
# 
