data_N51 # _chem_comp.id N51 _chem_comp.name "4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 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 2019-05-02 _chem_comp.pdbx_modified_date 2020-04-24 _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 531.608 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N51 _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 6OSP _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 N51 N1 N1 N 0 1 N N N -45.298 2.176 -12.041 7.193 0.238 1.112 N1 N51 1 N51 N3 N2 N 0 1 N N N -36.148 -2.555 -15.776 -3.171 0.638 -0.810 N3 N51 2 N51 C4 C1 C 0 1 N N N -46.686 4.183 -12.158 9.479 -0.418 0.559 C4 N51 3 N51 C5 C2 C 0 1 N N N -45.409 3.510 -11.829 8.069 -0.214 0.193 C5 N51 4 N51 C6 C3 C 0 1 Y N N -44.221 1.585 -12.627 5.878 0.516 0.743 C6 N51 5 N51 C7 C4 C 0 1 Y N N -43.194 2.381 -13.124 5.246 -0.268 -0.218 C7 N51 6 N51 C8 C5 C 0 1 Y N N -42.095 1.788 -13.722 3.947 0.004 -0.584 C8 N51 7 N51 C10 C6 C 0 1 Y N N -43.033 -0.398 -13.342 3.899 1.850 0.979 C10 N51 8 N51 C13 C7 C 0 1 Y N N -39.730 -1.809 -16.144 -0.141 2.598 -0.090 C13 N51 9 N51 C15 C8 C 0 1 Y N N -39.005 -3.301 -17.965 -1.980 4.099 -0.446 C15 N51 10 N51 C17 C9 C 0 1 Y N N -37.410 -2.625 -16.294 -2.322 1.727 -0.590 C17 N51 11 N51 C20 C10 C 0 1 Y N N -35.272 -4.852 -15.896 -5.319 -0.419 -0.516 C20 N51 12 N51 C21 C11 C 0 1 Y N N -34.203 -5.662 -15.474 -6.639 -0.313 -0.075 C21 N51 13 N51 C22 C12 C 0 1 Y N N -33.214 -3.849 -14.360 -6.237 1.869 0.552 C22 N51 14 N51 C24 C13 C 0 1 Y N N -34.417 -7.662 -17.032 -7.276 -2.689 -0.694 C24 N51 15 N51 C26 C14 C 0 1 Y N N -33.291 -8.165 -15.135 -8.974 -1.501 0.233 C26 N51 16 N51 C28 C15 C 0 1 Y N N -32.141 -9.508 -13.501 -11.137 -0.932 1.091 C28 N51 17 N51 N N3 N 0 1 N N N -48.222 5.878 -14.697 12.181 -2.453 -0.287 N N51 18 N51 C C16 C 0 1 N N N -48.034 4.474 -15.094 13.634 -2.629 -0.159 C N51 19 N51 O O1 O 0 1 N N N -44.508 4.213 -11.376 7.694 -0.453 -0.939 O N51 20 N51 C1 C17 C 0 1 N N N -47.349 6.729 -15.521 11.458 -3.412 0.558 C1 N51 21 N51 C11 C18 C 0 1 Y N N -44.145 0.194 -12.736 5.198 1.573 1.341 C11 N51 22 N51 C12 C19 C 0 1 N N N -40.728 -0.133 -14.550 1.871 1.362 -0.380 C12 N51 23 N51 C14 C20 C 0 1 Y N N -39.997 -2.553 -17.302 -0.645 3.891 -0.160 C14 N51 24 N51 C16 C21 C 0 1 Y N N -37.694 -3.337 -17.470 -2.819 3.023 -0.664 C16 N51 25 N51 C18 C22 C 0 1 Y N N -38.417 -1.864 -15.661 -0.980 1.515 -0.308 C18 N51 26 N51 C19 C23 C 0 1 Y N N -35.245 -3.499 -15.482 -4.492 0.692 -0.387 C19 N51 27 N51 C2 C24 C 0 1 N N N -47.922 6.041 -13.258 11.788 -1.073 0.027 C2 N51 28 N51 C23 C25 C 0 1 Y N N -34.022 -7.085 -15.839 -7.563 -1.463 -0.186 C23 N51 29 N51 C25 C26 C 0 1 Y N N -33.378 -9.359 -16.021 -9.435 -2.792 -0.078 C25 N51 30 N51 C27 C27 C 0 1 Y N N -32.688 -8.265 -13.876 -9.836 -0.574 0.815 C27 N51 31 N51 C29 C28 C 0 1 Y N N -32.205 -10.630 -14.343 -11.596 -2.204 0.777 C29 N51 32 N51 C3 C29 C 0 1 N N N -46.653 5.306 -12.879 10.343 -0.864 -0.348 C3 N51 33 N51 C30 C30 C 0 1 Y N N -32.810 -10.571 -15.615 -10.755 -3.131 0.201 C30 N51 34 N51 C9 C31 C 0 1 Y N N -41.994 0.397 -13.857 3.263 1.068 0.010 C9 N51 35 N51 N2 N4 N 0 1 N N N -40.747 -1.102 -15.531 1.212 2.389 0.194 N2 N51 36 N51 N4 N5 N 0 1 Y N N -33.211 -5.138 -14.731 -7.054 0.842 0.450 N4 N51 37 N51 N5 N6 N 0 1 Y N N -34.216 -3.037 -14.747 -4.985 1.808 0.147 N5 N51 38 N51 N6 N7 N 0 1 Y N N -34.055 -8.976 -17.095 -8.380 -3.483 -0.634 N6 N51 39 N51 O1 O2 O 0 1 N N N -39.737 0.461 -14.190 1.317 0.679 -1.219 O1 N51 40 N51 H1 H1 H 0 1 N N N -46.054 1.590 -11.749 7.476 0.366 2.030 H1 N51 41 N51 H2 H2 H 0 1 N N N -35.841 -1.624 -15.579 -2.837 -0.154 -1.258 H2 N51 42 N51 H3 H3 H 0 1 N N N -47.627 3.773 -11.821 9.811 -0.205 1.564 H3 N51 43 N51 H4 H4 H 0 1 N N N -43.254 3.456 -13.044 5.775 -1.090 -0.676 H4 N51 44 N51 H5 H5 H 0 1 N N N -41.296 2.413 -14.093 3.457 -0.604 -1.330 H5 N51 45 N51 H6 H6 H 0 1 N N N -42.972 -1.474 -13.415 3.372 2.670 1.443 H6 N51 46 N51 H7 H7 H 0 1 N N N -39.256 -3.850 -18.860 -2.369 5.105 -0.503 H7 N51 47 N51 H8 H8 H 0 1 N N N -36.073 -5.243 -16.505 -4.949 -1.340 -0.941 H8 N51 48 N51 H9 H9 H 0 1 N N N -32.411 -3.462 -13.750 -6.604 2.790 0.981 H9 N51 49 N51 H10 H10 H 0 1 N N N -34.945 -7.139 -17.815 -6.317 -2.987 -1.091 H10 N51 50 N51 H11 H11 H 0 1 N N N -31.659 -9.601 -12.539 -11.808 -0.215 1.542 H11 N51 51 N51 H13 H13 H 0 1 N N N -48.683 3.830 -14.483 13.938 -2.403 0.863 H13 N51 52 N51 H14 H14 H 0 1 N N N -48.295 4.355 -16.156 13.897 -3.659 -0.398 H14 N51 53 N51 H15 H15 H 0 1 N N N -46.983 4.187 -14.940 14.143 -1.955 -0.848 H15 N51 54 N51 H16 H16 H 0 1 N N N -47.483 7.782 -15.231 10.386 -3.307 0.392 H16 N51 55 N51 H17 H17 H 0 1 N N N -46.300 6.437 -15.366 11.768 -4.426 0.305 H17 N51 56 N51 H18 H18 H 0 1 N N N -47.611 6.605 -16.582 11.684 -3.214 1.606 H18 N51 57 N51 H19 H19 H 0 1 N N N -44.944 -0.423 -12.353 5.690 2.176 2.089 H19 N51 58 N51 H20 H20 H 0 1 N N N -41.001 -2.552 -17.700 0.008 4.734 0.009 H20 N51 59 N51 H21 H21 H 0 1 N N N -36.924 -3.897 -17.979 -3.863 3.189 -0.887 H21 N51 60 N51 H22 H22 H 0 1 N N N -38.165 -1.304 -14.772 -0.590 0.509 -0.258 H22 N51 61 N51 H23 H23 H 0 1 N N N -47.797 7.111 -13.036 11.916 -0.893 1.095 H23 N51 62 N51 H24 H24 H 0 1 N N N -48.759 5.639 -12.669 12.413 -0.380 -0.535 H24 N51 63 N51 H25 H25 H 0 1 N N N -32.643 -7.415 -13.212 -9.486 0.421 1.049 H25 N51 64 N51 H26 H26 H 0 1 N N N -31.779 -11.564 -14.007 -12.622 -2.469 0.986 H26 N51 65 N51 H27 H27 H 0 1 N N N -45.700 5.699 -13.199 10.010 -1.076 -1.353 H27 N51 66 N51 H28 H28 H 0 1 N N N -32.834 -11.438 -16.258 -11.120 -4.120 -0.034 H28 N51 67 N51 H29 H29 H 0 1 N N N -41.663 -1.335 -15.858 1.677 2.983 0.804 H29 N51 68 N51 H30 H30 H 0 1 N N N -34.275 -9.580 -17.861 -8.419 -4.403 -0.939 H30 N51 69 # # 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 N51 C15 C16 DOUB Y N 1 N51 C15 C14 SING Y N 2 N51 C16 C17 SING Y N 3 N51 C14 C13 DOUB Y N 4 N51 N6 C24 SING Y N 5 N51 N6 C25 SING Y N 6 N51 C24 C23 DOUB Y N 7 N51 C17 N3 SING N N 8 N51 C17 C18 DOUB Y N 9 N51 C13 C18 SING Y N 10 N51 C13 N2 SING N N 11 N51 C25 C30 DOUB Y N 12 N51 C25 C26 SING Y N 13 N51 C20 C19 DOUB Y N 14 N51 C20 C21 SING Y N 15 N51 C23 C21 SING N N 16 N51 C23 C26 SING Y N 17 N51 N3 C19 SING N N 18 N51 C30 C29 SING Y N 19 N51 N2 C12 SING N N 20 N51 C1 N SING N N 21 N51 C19 N5 SING Y N 22 N51 C21 N4 DOUB Y N 23 N51 C26 C27 DOUB Y N 24 N51 C N SING N N 25 N51 N5 C22 DOUB Y N 26 N51 N4 C22 SING Y N 27 N51 N C2 SING N N 28 N51 C12 O1 DOUB N N 29 N51 C12 C9 SING N N 30 N51 C29 C28 DOUB Y N 31 N51 C27 C28 SING Y N 32 N51 C9 C8 DOUB Y N 33 N51 C9 C10 SING Y N 34 N51 C8 C7 SING Y N 35 N51 C10 C11 DOUB Y N 36 N51 C2 C3 SING N N 37 N51 C7 C6 DOUB Y N 38 N51 C3 C4 DOUB N E 39 N51 C11 C6 SING Y N 40 N51 C6 N1 SING N N 41 N51 C4 C5 SING N N 42 N51 N1 C5 SING N N 43 N51 C5 O DOUB N N 44 N51 N1 H1 SING N N 45 N51 N3 H2 SING N N 46 N51 C4 H3 SING N N 47 N51 C7 H4 SING N N 48 N51 C8 H5 SING N N 49 N51 C10 H6 SING N N 50 N51 C15 H7 SING N N 51 N51 C20 H8 SING N N 52 N51 C22 H9 SING N N 53 N51 C24 H10 SING N N 54 N51 C28 H11 SING N N 55 N51 C H13 SING N N 56 N51 C H14 SING N N 57 N51 C H15 SING N N 58 N51 C1 H16 SING N N 59 N51 C1 H17 SING N N 60 N51 C1 H18 SING N N 61 N51 C11 H19 SING N N 62 N51 C14 H20 SING N N 63 N51 C16 H21 SING N N 64 N51 C18 H22 SING N N 65 N51 C2 H23 SING N N 66 N51 C2 H24 SING N N 67 N51 C27 H25 SING N N 68 N51 C29 H26 SING N N 69 N51 C3 H27 SING N N 70 N51 C30 H28 SING N N 71 N51 N2 H29 SING N N 72 N51 N6 H30 SING N N 73 # # 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 N51 SMILES ACDLabs 12.01 "N(C([C@H]=CCN(C)C)=O)c1ccc(cc1)C(=O)Nc5cc(Nc2cc(ncn2)c4cnc3c4cccc3)ccc5" N51 InChI InChI 1.03 "InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+" N51 InChIKey InChI 1.03 MJJJRRMQCUUKEO-IZZDOVSWSA-N N51 SMILES_CANONICAL CACTVS 3.385 "CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2" N51 SMILES CACTVS 3.385 "CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2" N51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5" N51 SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5" # # 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 N51 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide" N51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(~{E})-4-(dimethylamino)but-2-enoyl]amino]-~{N}-[3-[[6-(1~{H}-indol-3-yl)pyrimidin-4-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 N51 "Create component" 2019-05-02 RCSB N51 "Initial release" 2020-04-29 RCSB ##