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 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 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 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" G44 InChI InChI 1.03 "InChI=1S/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)" G44 InChIKey InChI 1.03 MBJYEMUMDMGQQC-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G44 "Create component" 2007-05-14 RCSB G44 "Modify descriptor" 2011-06-04 RCSB #