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 2011-06-04 _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 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" 608 InChI InChI 1.03 "InChI=1S/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)" 608 InChIKey InChI 1.03 CPVRYQAOUPSUDO-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 608 "Create component" 2007-07-16 RCSB 608 "Modify descriptor" 2011-06-04 RCSB #