data_NHU # _chem_comp.id NHU _chem_comp.name "2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-25 _chem_comp.pdbx_modified_date 2012-08-17 _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 348.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHU _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 4DED _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 NHU N01 N01 N 0 1 N N N -3.062 -32.835 6.824 1.659 1.055 1.179 N01 NHU 1 NHU N02 N02 N 0 1 Y N N -3.794 -30.667 6.519 -0.663 1.080 0.907 N02 NHU 2 NHU N03 N03 N 0 1 Y N N -3.421 -31.638 8.690 0.673 0.158 -0.742 N03 NHU 3 NHU N04 N04 N 0 1 N N N -4.537 -28.438 6.413 -3.012 1.148 0.714 N04 NHU 4 NHU C05 C05 C 0 1 Y N N -0.747 -34.073 4.297 4.284 -0.983 -0.375 C05 NHU 5 NHU N05 N05 N 0 1 N N N -7.256 -25.767 5.764 -4.310 -2.827 0.996 N05 NHU 6 NHU C06 C06 C 0 1 Y N N -1.342 -33.573 3.092 5.410 -0.194 -0.126 C06 NHU 7 NHU N06 N06 N 0 1 N N N -0.623 -32.737 0.899 7.825 0.125 -0.347 N06 NHU 8 NHU C07 C07 C 0 1 Y N N -2.533 -32.809 3.173 5.275 1.015 0.562 C07 NHU 9 NHU C08 C08 C 0 1 Y N N -3.124 -32.550 4.439 4.033 1.426 0.992 C08 NHU 10 NHU C09 C09 C 0 1 Y N N -2.531 -33.047 5.649 2.914 0.637 0.742 C09 NHU 11 NHU C10 C10 C 0 1 Y N N -1.340 -33.811 5.563 3.045 -0.567 0.057 C10 NHU 12 NHU C11 C11 C 0 1 N N N -0.771 -33.824 1.867 6.740 -0.637 -0.589 C11 NHU 13 NHU C12 C12 C 0 1 Y N N -3.427 -31.699 7.337 0.531 0.757 0.431 C12 NHU 14 NHU C13 C13 C 0 1 Y N N -4.181 -29.486 7.131 -1.763 0.808 0.214 C13 NHU 15 NHU C14 C14 C 0 1 Y N N -4.206 -29.333 8.520 -1.645 0.176 -1.026 C14 NHU 16 NHU C15 C15 C 0 1 Y N N -3.812 -30.454 9.248 -0.382 -0.142 -1.485 C15 NHU 17 NHU C16 C16 C 0 1 Y N N -4.969 -28.432 5.166 -4.162 0.759 0.036 C16 NHU 18 NHU C17 C17 C 0 1 Y N N -4.199 -29.024 4.103 -4.850 1.674 -0.751 C17 NHU 19 NHU C18 C18 C 0 1 Y N N -4.668 -29.011 2.762 -5.991 1.286 -1.423 C18 NHU 20 NHU C19 C19 C 0 1 Y N N -5.910 -28.405 2.450 -6.459 -0.014 -1.320 C19 NHU 21 NHU C20 C20 C 0 1 Y N N -6.693 -27.806 3.478 -5.789 -0.935 -0.544 C20 NHU 22 NHU C21 C21 C 0 1 Y N N -6.243 -27.809 4.838 -4.630 -0.560 0.138 C21 NHU 23 NHU C22 C22 C 0 1 N N N -7.028 -27.216 5.801 -3.908 -1.541 0.969 C22 NHU 24 NHU O23 O23 O 0 1 N N N -7.547 -27.877 6.676 -2.949 -1.190 1.630 O23 NHU 25 NHU O25 O25 O 0 1 N N N -0.385 -34.937 1.569 6.856 -1.689 -1.187 O25 NHU 26 NHU HN01 HN01 H 0 0 N N N -3.204 -33.643 7.396 1.574 1.551 2.008 HN01 NHU 27 NHU HN04 HN04 H 0 0 N N N -4.472 -27.548 6.864 -3.082 1.655 1.538 HN04 NHU 28 NHU H05 H05 H 0 1 N N N 0.161 -34.655 4.243 4.384 -1.915 -0.911 H05 NHU 29 NHU HN05 HN05 H 0 0 N N N -7.834 -25.334 6.456 -5.075 -3.107 0.469 HN05 NHU 30 NHU HN0A HN0A H 0 0 N N N -6.833 -25.212 5.047 -3.835 -3.472 1.543 HN0A NHU 31 NHU HN06 HN06 H 0 0 N N N -0.209 -32.915 0.006 7.732 0.965 0.130 HN06 NHU 32 NHU HN0B HN0B H 0 0 N N N -0.936 -31.816 1.130 8.699 -0.166 -0.651 HN0B NHU 33 NHU H07 H07 H 0 1 N N N -2.991 -32.424 2.274 6.143 1.627 0.756 H07 NHU 34 NHU H08 H08 H 0 1 N N N -4.034 -31.970 4.492 3.928 2.360 1.523 H08 NHU 35 NHU H10 H10 H 0 1 N N N -0.881 -34.195 6.462 2.173 -1.174 -0.139 H10 NHU 36 NHU H14 H14 H 0 1 N N N -4.509 -28.412 8.995 -2.521 -0.058 -1.613 H14 NHU 37 NHU H15 H15 H 0 1 N N N -3.816 -30.382 10.326 -0.255 -0.631 -2.440 H15 NHU 38 NHU H17 H17 H 0 1 N N N -3.249 -29.486 4.329 -4.492 2.689 -0.836 H17 NHU 39 NHU H18 H18 H 0 1 N N N -4.077 -29.464 1.980 -6.524 2.001 -2.033 H18 NHU 40 NHU H19 H19 H 0 1 N N N -6.264 -28.397 1.430 -7.353 -0.307 -1.850 H19 NHU 41 NHU H20 H20 H 0 1 N N N -7.637 -27.344 3.229 -6.158 -1.947 -0.468 H20 NHU 42 # 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 NHU C09 N01 SING N N 1 NHU N01 C12 SING N N 2 NHU N01 HN01 SING N N 3 NHU N02 C13 DOUB Y N 4 NHU N02 C12 SING Y N 5 NHU C12 N03 DOUB Y N 6 NHU N03 C15 SING Y N 7 NHU C16 N04 SING N N 8 NHU N04 C13 SING N N 9 NHU N04 HN04 SING N N 10 NHU C06 C05 DOUB Y N 11 NHU C05 C10 SING Y N 12 NHU C05 H05 SING N N 13 NHU N05 C22 SING N N 14 NHU N05 HN05 SING N N 15 NHU N05 HN0A SING N N 16 NHU C11 C06 SING N N 17 NHU C06 C07 SING Y N 18 NHU N06 C11 SING N N 19 NHU N06 HN06 SING N N 20 NHU N06 HN0B SING N N 21 NHU C07 C08 DOUB Y N 22 NHU C07 H07 SING N N 23 NHU C08 C09 SING Y N 24 NHU C08 H08 SING N N 25 NHU C10 C09 DOUB Y N 26 NHU C10 H10 SING N N 27 NHU O25 C11 DOUB N N 28 NHU C13 C14 SING Y N 29 NHU C14 C15 DOUB Y N 30 NHU C14 H14 SING N N 31 NHU C15 H15 SING N N 32 NHU C17 C16 DOUB Y N 33 NHU C21 C16 SING Y N 34 NHU C18 C17 SING Y N 35 NHU C17 H17 SING N N 36 NHU C19 C18 DOUB Y N 37 NHU C18 H18 SING N N 38 NHU C19 C20 SING Y N 39 NHU C19 H19 SING N N 40 NHU C20 C21 DOUB Y N 41 NHU C20 H20 SING N N 42 NHU C21 C22 SING N N 43 NHU C22 O23 DOUB N N 44 # 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 NHU SMILES ACDLabs 12.01 "O=C(N)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3" NHU InChI InChI 1.03 "InChI=1S/C18H16N6O2/c19-16(25)11-5-7-12(8-6-11)22-18-21-10-9-15(24-18)23-14-4-2-1-3-13(14)17(20)26/h1-10H,(H2,19,25)(H2,20,26)(H2,21,22,23,24)" NHU InChIKey InChI 1.03 DYZNHQCKJOEZRJ-UHFFFAOYSA-N NHU SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1" NHU SMILES CACTVS 3.370 "NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1" NHU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N" NHU SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)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 NHU "SYSTEMATIC NAME" ACDLabs 12.01 "2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide" NHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2-[(4-aminocarbonylphenyl)amino]pyrimidin-4-yl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NHU "Create component" 2012-01-25 RCSB #