data_0F0 # _chem_comp.id 0F0 _chem_comp.name "3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-28 _chem_comp.pdbx_modified_date 2012-01-27 _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 495.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0F0 _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 3V6S _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 0F0 C01 C01 C 0 1 Y N N 20.729 -17.620 -27.164 -9.229 1.759 1.226 C01 0F0 1 0F0 N02 N02 N 0 1 Y N N 20.295 -18.888 -27.096 -10.376 2.350 0.960 N02 0F0 2 0F0 C03 C03 C 0 1 Y N N 19.115 -19.142 -26.537 -10.776 2.568 -0.278 C03 0F0 3 0F0 C04 C04 C 0 1 Y N N 18.337 -18.093 -26.026 -10.002 2.181 -1.356 C04 0F0 4 0F0 C05 C05 C 0 1 Y N N 18.762 -16.763 -26.090 -8.787 1.556 -1.128 C05 0F0 5 0F0 C06 C06 C 0 1 Y N N 19.991 -16.530 -26.680 -8.391 1.340 0.195 C06 0F0 6 0F0 C07 C07 C 0 1 Y N N 20.549 -15.155 -26.728 -7.100 0.675 0.496 C07 0F0 7 0F0 N08 N08 N 0 1 Y N N 21.754 -14.948 -27.305 -6.253 0.369 -0.485 N08 0F0 8 0F0 C09 C09 C 0 1 Y N N 19.896 -14.094 -26.120 -6.751 0.366 1.813 C09 0F0 9 0F0 C10 C10 C 0 1 Y N N 20.514 -12.843 -26.159 -5.536 -0.254 2.045 C10 0F0 10 0F0 N11 N11 N 0 1 Y N N 21.700 -12.682 -26.773 -4.746 -0.534 1.021 N11 0F0 11 0F0 C12 C12 C 0 1 Y N N 22.358 -13.735 -27.322 -5.100 -0.224 -0.218 C12 0F0 12 0F0 N13 N13 N 0 1 N N N 23.620 -13.526 -27.942 -4.241 -0.529 -1.262 N13 0F0 13 0F0 C14 C14 C 0 1 Y N N 24.347 -14.717 -28.264 -2.979 -1.072 -0.993 C14 0F0 14 0F0 C15 C15 C 0 1 Y N N 25.493 -14.724 -29.073 -2.814 -1.956 0.065 C15 0F0 15 0F0 C16 C16 C 0 1 Y N N 26.175 -15.931 -29.351 -1.570 -2.492 0.329 C16 0F0 16 0F0 C17 C17 C 0 1 Y N N 23.956 -15.942 -27.700 -1.893 -0.731 -1.789 C17 0F0 17 0F0 C18 C18 C 0 1 Y N N 24.604 -17.136 -27.985 -0.649 -1.267 -1.525 C18 0F0 18 0F0 C19 C19 C 0 1 Y N N 25.695 -17.145 -28.838 -0.483 -2.147 -0.463 C19 0F0 19 0F0 N20 N20 N 0 1 N N N 26.357 -18.380 -28.970 0.780 -2.690 -0.194 N20 0F0 20 0F0 C21 C21 C 0 1 N N N 27.073 -18.587 -30.115 1.888 -1.948 -0.391 C21 0F0 21 0F0 O22 O22 O 0 1 N N N 26.762 -18.089 -31.186 1.798 -0.838 -0.878 O22 0F0 22 0F0 C23 C23 C 0 1 Y N N 28.243 -19.510 -29.994 3.213 -2.485 -0.014 C23 0F0 23 0F0 C24 C24 C 0 1 Y N N 29.463 -19.184 -30.589 3.320 -3.762 0.541 C24 0F0 24 0F0 C25 C25 C 0 1 Y N N 30.569 -20.018 -30.441 4.557 -4.260 0.892 C25 0F0 25 0F0 C26 C26 C 0 1 Y N N 30.426 -21.205 -29.726 5.695 -3.499 0.696 C26 0F0 26 0F0 C27 C27 C 0 1 Y N N 29.216 -21.529 -29.091 5.600 -2.227 0.145 C27 0F0 27 0F0 C28 C28 C 0 1 Y N N 28.131 -20.667 -29.229 4.361 -1.719 -0.217 C28 0F0 28 0F0 N29 N29 N 0 1 N N N 28.996 -22.716 -28.338 6.754 -1.461 -0.051 N29 0F0 29 0F0 C30 C30 C 0 1 N N N 30.046 -23.324 -27.692 6.708 -0.122 0.100 C30 0F0 30 0F0 O31 O31 O 0 1 N N N 31.223 -23.037 -27.899 5.694 0.408 0.502 O31 0F0 31 0F0 C32 C32 C 0 1 N N N 29.663 -24.387 -26.696 7.917 0.715 -0.230 C32 0F0 32 0F0 C33 C33 C 0 1 N N N 30.833 -24.707 -25.785 7.601 2.190 0.027 C33 0F0 33 0F0 C34 C34 C 0 1 N N N 30.435 -25.903 -24.933 8.828 3.040 -0.309 C34 0F0 34 0F0 N35 N35 N 0 1 N N N 31.162 -25.901 -23.657 8.524 4.456 -0.062 N35 0F0 35 0F0 C36 C36 C 0 1 N N N 30.194 -26.029 -22.563 8.307 4.706 1.369 C36 0F0 36 0F0 C37 C37 C 0 1 N N N 32.145 -26.986 -23.624 9.586 5.322 -0.592 C37 0F0 37 0F0 H1 H1 H 0 1 N N N 21.693 -17.430 -27.613 -8.934 1.603 2.253 H1 0F0 38 0F0 H2 H2 H 0 1 N N N 18.755 -20.159 -26.477 -11.724 3.055 -0.452 H2 0F0 39 0F0 H3 H3 H 0 1 N N N 17.384 -18.319 -25.571 -10.340 2.364 -2.365 H3 0F0 40 0F0 H4 H4 H 0 1 N N N 18.160 -15.957 -25.698 -8.162 1.244 -1.952 H4 0F0 41 0F0 H5 H5 H 0 1 N N N 18.942 -14.231 -25.633 -7.415 0.606 2.631 H5 0F0 42 0F0 H6 H6 H 0 1 N N N 20.035 -11.996 -25.691 -5.236 -0.507 3.051 H6 0F0 43 0F0 H7 H7 H 0 1 N N N 23.975 -12.612 -28.139 -4.514 -0.366 -2.178 H7 0F0 44 0F0 H8 H8 H 0 1 N N N 25.859 -13.797 -29.488 -3.659 -2.224 0.682 H8 0F0 45 0F0 H9 H9 H 0 1 N N N 27.067 -15.918 -29.959 -1.441 -3.179 1.153 H9 0F0 46 0F0 H10 H10 H 0 1 N N N 23.119 -15.956 -27.018 -2.022 -0.047 -2.615 H10 0F0 47 0F0 H11 H11 H 0 1 N N N 24.257 -18.058 -27.542 0.196 -1.002 -2.144 H11 0F0 48 0F0 H12 H12 H 0 1 N N N 26.305 -19.077 -28.255 0.857 -3.599 0.133 H12 0F0 49 0F0 H13 H13 H 0 1 N N N 29.550 -18.277 -31.169 2.433 -4.359 0.696 H13 0F0 50 0F0 H14 H14 H 0 1 N N N 31.521 -19.749 -30.873 4.638 -5.248 1.321 H14 0F0 51 0F0 H15 H15 H 0 1 N N N 31.260 -21.888 -29.659 6.661 -3.895 0.973 H15 0F0 52 0F0 H16 H16 H 0 1 N N N 27.197 -20.898 -28.739 4.286 -0.733 -0.649 H16 0F0 53 0F0 H17 H17 H 0 1 N N N 28.078 -23.108 -28.279 7.588 -1.893 -0.294 H17 0F0 54 0F0 H18 H18 H 0 1 N N N 28.819 -24.027 -26.089 8.754 0.408 0.396 H18 0F0 55 0F0 H19 H19 H 0 1 N N N 29.364 -25.298 -27.235 8.178 0.577 -1.279 H19 0F0 56 0F0 H20 H20 H 0 1 N N N 31.721 -24.953 -26.386 6.764 2.497 -0.600 H20 0F0 57 0F0 H21 H21 H 0 1 N N N 29.354 -25.859 -24.732 9.665 2.733 0.318 H21 0F0 58 0F0 H22 H22 H 0 1 N N N 30.669 -26.829 -25.480 9.089 2.902 -1.358 H22 0F0 59 0F0 H24 H24 H 0 1 N N N 30.726 -26.029 -21.600 9.205 4.439 1.925 H24 0F0 60 0F0 H25 H25 H 0 1 N N N 29.492 -25.183 -22.594 8.084 5.762 1.524 H25 0F0 61 0F0 H26 H26 H 0 1 N N N 29.638 -26.971 -22.674 7.469 4.103 1.720 H26 0F0 62 0F0 H27 H27 H 0 1 N N N 32.679 -26.969 -22.662 9.679 5.167 -1.667 H27 0F0 63 0F0 H28 H28 H 0 1 N N N 31.630 -27.951 -23.740 9.336 6.365 -0.396 H28 0F0 64 0F0 H29 H29 H 0 1 N N N 32.865 -26.854 -24.445 10.531 5.077 -0.107 H29 0F0 65 0F0 H30 H30 H 0 1 N N N 31.054 -23.844 -25.140 7.339 2.328 1.076 H30 0F0 66 # 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 0F0 O22 C21 DOUB N N 1 0F0 C24 C25 DOUB Y N 2 0F0 C24 C23 SING Y N 3 0F0 C25 C26 SING Y N 4 0F0 C21 C23 SING N N 5 0F0 C21 N20 SING N N 6 0F0 C23 C28 DOUB Y N 7 0F0 C26 C27 DOUB Y N 8 0F0 C16 C15 DOUB Y N 9 0F0 C16 C19 SING Y N 10 0F0 C28 C27 SING Y N 11 0F0 C27 N29 SING N N 12 0F0 C15 C14 SING Y N 13 0F0 N20 C19 SING N N 14 0F0 C19 C18 DOUB Y N 15 0F0 N29 C30 SING N N 16 0F0 C14 N13 SING N N 17 0F0 C14 C17 DOUB Y N 18 0F0 C18 C17 SING Y N 19 0F0 N13 C12 SING N N 20 0F0 O31 C30 DOUB N N 21 0F0 C30 C32 SING N N 22 0F0 C12 N08 DOUB Y N 23 0F0 C12 N11 SING Y N 24 0F0 N08 C07 SING Y N 25 0F0 C01 N02 DOUB Y N 26 0F0 C01 C06 SING Y N 27 0F0 N02 C03 SING Y N 28 0F0 N11 C10 DOUB Y N 29 0F0 C07 C06 SING N N 30 0F0 C07 C09 DOUB Y N 31 0F0 C32 C33 SING N N 32 0F0 C06 C05 DOUB Y N 33 0F0 C03 C04 DOUB Y N 34 0F0 C10 C09 SING Y N 35 0F0 C05 C04 SING Y N 36 0F0 C33 C34 SING N N 37 0F0 C34 N35 SING N N 38 0F0 N35 C37 SING N N 39 0F0 N35 C36 SING N N 40 0F0 C01 H1 SING N N 41 0F0 C03 H2 SING N N 42 0F0 C04 H3 SING N N 43 0F0 C05 H4 SING N N 44 0F0 C09 H5 SING N N 45 0F0 C10 H6 SING N N 46 0F0 N13 H7 SING N N 47 0F0 C15 H8 SING N N 48 0F0 C16 H9 SING N N 49 0F0 C17 H10 SING N N 50 0F0 C18 H11 SING N N 51 0F0 N20 H12 SING N N 52 0F0 C24 H13 SING N N 53 0F0 C25 H14 SING N N 54 0F0 C26 H15 SING N N 55 0F0 C28 H16 SING N N 56 0F0 N29 H17 SING N N 57 0F0 C32 H18 SING N N 58 0F0 C32 H19 SING N N 59 0F0 C33 H20 SING N N 60 0F0 C34 H21 SING N N 61 0F0 C34 H22 SING N N 62 0F0 C36 H24 SING N N 63 0F0 C36 H25 SING N N 64 0F0 C36 H26 SING N N 65 0F0 C37 H27 SING N N 66 0F0 C37 H28 SING N N 67 0F0 C37 H29 SING N N 68 0F0 C33 H30 SING N N 69 # 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 0F0 SMILES ACDLabs 12.01 "O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C" 0F0 InChI InChI 1.03 "InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)" 0F0 InChIKey InChI 1.03 QHAGMZSIDYTUPB-UHFFFAOYSA-N 0F0 SMILES_CANONICAL CACTVS 3.370 "CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2" 0F0 SMILES CACTVS 3.370 "CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2" 0F0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4" 0F0 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4" # 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 0F0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide" 0F0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-(dimethylamino)butanoylamino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]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 0F0 "Create component" 2011-12-28 RCSB #