data_BXJ # _chem_comp.id BXJ _chem_comp.name "N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-01 _chem_comp.pdbx_modified_date 2018-09-07 _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 607.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXJ _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 6AUA _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 BXJ C15 C1 C 0 1 N N N -35.381 28.047 -11.176 3.344 3.186 0.413 C15 BXJ 1 BXJ C18 C2 C 0 1 N N N -36.381 29.044 -8.792 0.826 4.048 1.316 C18 BXJ 2 BXJ C20 C3 C 0 1 N N N -34.445 28.736 -10.244 2.989 4.591 0.736 C20 BXJ 3 BXJ C17 C4 C 0 1 N N R -37.238 28.382 -9.676 1.114 2.598 1.006 C17 BXJ 4 BXJ C22 C5 C 0 1 Y N N -38.760 28.162 -9.453 0.131 2.151 -0.045 C22 BXJ 5 BXJ C23 C6 C 0 1 Y N N -39.374 27.775 -8.235 -1.156 1.806 0.316 C23 BXJ 6 BXJ C24 C7 C 0 1 Y N N -40.767 27.578 -8.056 -2.061 1.394 -0.653 C24 BXJ 7 BXJ C25 C8 C 0 1 Y N N -41.624 27.757 -9.148 -1.669 1.332 -1.984 C25 BXJ 8 BXJ C26 C9 C 0 1 Y N N -41.068 28.127 -10.368 -0.380 1.679 -2.339 C26 BXJ 9 BXJ C13 C10 C 0 1 Y N N -37.155 25.730 -14.614 4.844 -0.740 0.458 C13 BXJ 10 BXJ C12 C11 C 0 1 Y N N -36.652 26.363 -13.504 4.485 0.565 0.633 C12 BXJ 11 BXJ C27 C12 C 0 1 Y N N -39.680 28.313 -10.515 0.518 2.093 -1.372 C27 BXJ 12 BXJ C29 C13 C 0 1 N N N -41.388 28.110 -5.707 -4.008 0.061 -0.952 C29 BXJ 13 BXJ C11 C14 C 0 1 Y N N -35.353 26.901 -13.486 4.993 1.555 -0.207 C11 BXJ 14 BXJ C10 C15 C 0 1 Y N N -34.687 26.736 -14.699 5.868 1.222 -1.231 C10 BXJ 15 BXJ C31 C16 C 0 1 Y N N -42.323 28.411 -3.368 -6.099 0.518 0.318 C31 BXJ 16 BXJ C32 C17 C 0 1 Y N N -42.670 27.891 -2.120 -7.420 0.247 0.595 C32 BXJ 17 BXJ C30 C18 C 0 1 Y N N -41.790 27.600 -4.387 -5.423 -0.227 -0.652 C30 BXJ 18 BXJ C33 C19 C 0 1 Y N N -42.524 26.534 -1.754 -8.080 -0.772 -0.085 C33 BXJ 19 BXJ C34 C20 C 0 1 Y N N -41.969 25.748 -2.784 -7.408 -1.520 -1.048 C34 BXJ 20 BXJ C01 C21 C 0 1 N N N -35.439 22.902 -16.731 6.750 -2.607 1.614 C01 BXJ 21 BXJ C02 C22 C 0 1 N N N -34.250 22.686 -17.683 8.185 -2.806 2.114 C02 BXJ 22 BXJ C04 C23 C 0 1 N N N -35.695 22.570 -19.541 8.534 -4.683 0.660 C04 BXJ 23 BXJ C05 C24 C 0 1 N N N -36.904 22.801 -18.592 7.116 -4.580 0.084 C05 BXJ 24 BXJ C07 C25 C 0 1 N N N -37.062 24.843 -17.026 6.116 -2.501 -0.755 C07 BXJ 25 BXJ C08 C26 C 0 1 Y N N -36.522 25.547 -15.827 5.729 -1.094 -0.566 C08 BXJ 26 BXJ C09 C27 C 0 1 Y N N -35.187 26.088 -15.854 6.240 -0.101 -1.419 C09 BXJ 27 BXJ C35 C28 C 0 1 Y N N -41.629 26.274 -4.015 -6.091 -1.246 -1.338 C35 BXJ 28 BXJ C37 C29 C 0 1 N N N -43.006 26.915 0.648 -9.603 -1.322 1.627 C37 BXJ 29 BXJ C38 C30 C 0 1 N N N -41.686 27.435 1.207 -11.096 -1.473 1.926 C38 BXJ 30 BXJ C39 C31 C 0 1 N N N -40.643 26.351 1.517 -11.667 -2.618 1.085 C39 BXJ 31 BXJ C40 C32 C 0 1 N N N -40.694 25.174 0.540 -11.415 -2.326 -0.397 C40 BXJ 32 BXJ C41 C33 C 0 1 N N N -42.107 24.827 0.033 -9.912 -2.151 -0.629 C41 BXJ 33 BXJ C43 C34 C 0 1 N N N -38.508 27.561 -7.018 -1.577 1.875 1.762 C43 BXJ 34 BXJ N06 N1 N 0 1 N N N -36.535 23.590 -17.449 6.639 -3.200 0.272 N06 BXJ 35 BXJ N14 N2 N 0 1 N N N -34.824 27.571 -12.350 4.619 2.883 -0.018 N14 BXJ 36 BXJ N16 N3 N 0 1 N N N -36.659 27.913 -10.862 2.461 2.240 0.539 N16 BXJ 37 BXJ N19 N4 N 0 1 N N N -35.033 29.195 -9.065 1.763 4.931 1.164 N19 BXJ 38 BXJ N28 N5 N 0 1 N N N -41.228 27.210 -6.784 -3.365 1.043 -0.290 N28 BXJ 39 BXJ N36 N6 N 0 1 N N N -42.867 25.987 -0.494 -9.414 -1.044 0.198 N36 BXJ 40 BXJ N44 N7 N 0 1 N N N -34.421 25.984 -16.979 7.111 -0.443 -2.446 N44 BXJ 41 BXJ O03 O1 O 0 1 N N N -34.599 21.978 -18.849 8.535 -4.187 2.001 O03 BXJ 42 BXJ O21 O2 O 0 1 N N N -33.253 28.919 -10.405 3.831 5.457 0.610 O21 BXJ 43 BXJ O42 O3 O 0 1 N N N -41.130 29.285 -5.877 -3.421 -0.588 -1.797 O42 BXJ 44 BXJ O45 O4 O 0 1 N N N -37.957 25.331 -17.704 5.963 -3.034 -1.838 O45 BXJ 45 BXJ H1 H1 H 0 1 N N N -36.781 29.447 -7.873 -0.153 4.347 1.661 H1 BXJ 46 BXJ H2 H2 H 0 1 N N N -37.020 27.424 -9.182 0.913 2.020 1.908 H2 BXJ 47 BXJ H3 H3 H 0 1 N N N -42.689 27.612 -9.046 -2.370 1.012 -2.740 H3 BXJ 48 BXJ H4 H4 H 0 1 N N N -41.714 28.275 -11.220 -0.074 1.630 -3.374 H4 BXJ 49 BXJ H5 H5 H 0 1 N N N -38.155 25.332 -14.529 4.446 -1.501 1.114 H5 BXJ 50 BXJ H6 H6 H 0 1 N N N -37.270 26.450 -12.622 3.804 0.832 1.428 H6 BXJ 51 BXJ H7 H7 H 0 1 N N N -39.299 28.585 -11.488 1.525 2.363 -1.652 H7 BXJ 52 BXJ H8 H8 H 0 1 N N N -33.689 27.144 -14.764 6.259 1.991 -1.880 H8 BXJ 53 BXJ H9 H9 H 0 1 N N N -42.468 29.465 -3.557 -5.588 1.309 0.846 H9 BXJ 54 BXJ H10 H10 H 0 1 N N N -43.077 28.571 -1.386 -7.944 0.825 1.341 H10 BXJ 55 BXJ H11 H11 H 0 1 N N N -41.804 24.696 -2.604 -7.923 -2.310 -1.574 H11 BXJ 56 BXJ H12 H12 H 0 1 N N N -35.796 21.928 -16.366 6.053 -3.099 2.292 H12 BXJ 57 BXJ H13 H13 H 0 1 N N N -35.117 23.518 -15.878 6.523 -1.542 1.564 H13 BXJ 58 BXJ H14 H14 H 0 1 N N N -33.472 22.120 -17.149 8.867 -2.207 1.512 H14 BXJ 59 BXJ H15 H15 H 0 1 N N N -33.853 23.669 -17.976 8.253 -2.497 3.157 H15 BXJ 60 BXJ H16 H16 H 0 1 N N N -35.376 23.537 -19.957 8.854 -5.726 0.657 H16 BXJ 61 BXJ H17 H17 H 0 1 N N N -36.004 21.903 -20.359 9.218 -4.091 0.052 H17 BXJ 62 BXJ H18 H18 H 0 1 N N N -37.698 23.324 -19.146 7.133 -4.821 -0.979 H18 BXJ 63 BXJ H19 H19 H 0 1 N N N -37.279 21.826 -18.247 6.456 -5.271 0.608 H19 BXJ 64 BXJ H20 H20 H 0 1 N N N -41.205 25.600 -4.745 -5.571 -1.824 -2.088 H20 BXJ 65 BXJ H21 H21 H 0 1 N N N -43.603 27.778 0.318 -9.196 -0.499 2.214 H21 BXJ 66 BXJ H22 H22 H 0 1 N N N -43.537 26.389 1.455 -9.085 -2.245 1.889 H22 BXJ 67 BXJ H23 H23 H 0 1 N N N -41.252 28.126 0.470 -11.235 -1.695 2.985 H23 BXJ 68 BXJ H24 H24 H 0 1 N N N -41.900 27.979 2.139 -11.612 -0.546 1.678 H24 BXJ 69 BXJ H25 H25 H 0 1 N N N -40.824 25.971 2.533 -11.178 -3.552 1.361 H25 BXJ 70 BXJ H26 H26 H 0 1 N N N -39.642 26.804 1.468 -12.739 -2.701 1.263 H26 BXJ 71 BXJ H27 H27 H 0 1 N N N -40.283 24.288 1.047 -11.781 -3.158 -0.999 H27 BXJ 72 BXJ H28 H28 H 0 1 N N N -40.068 25.422 -0.330 -11.937 -1.413 -0.682 H28 BXJ 73 BXJ H29 H29 H 0 1 N N N -42.676 24.393 0.868 -9.393 -3.070 -0.356 H29 BXJ 74 BXJ H30 H30 H 0 1 N N N -42.012 24.083 -0.772 -9.731 -1.929 -1.680 H30 BXJ 75 BXJ H31 H31 H 0 1 N N N -38.410 28.508 -6.466 -1.978 2.866 1.976 H31 BXJ 76 BXJ H32 H32 H 0 1 N N N -38.970 26.804 -6.368 -2.344 1.124 1.953 H32 BXJ 77 BXJ H33 H33 H 0 1 N N N -37.512 27.215 -7.333 -0.715 1.685 2.401 H33 BXJ 78 BXJ H34 H34 H 0 1 N N N -33.839 27.733 -12.412 5.256 3.595 -0.190 H34 BXJ 79 BXJ H35 H35 H 0 1 N N N -41.458 26.249 -6.629 -3.808 1.507 0.438 H35 BXJ 80 BXJ H36 H36 H 0 1 N N N -33.531 26.411 -16.818 7.312 -1.375 -2.621 H36 BXJ 81 BXJ H37 H37 H 0 1 N N N -34.291 25.019 -17.205 7.518 0.251 -2.987 H37 BXJ 82 # 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 BXJ C04 O03 SING N N 1 BXJ C04 C05 SING N N 2 BXJ O03 C02 SING N N 3 BXJ C05 N06 SING N N 4 BXJ O45 C07 DOUB N N 5 BXJ C02 C01 SING N N 6 BXJ N06 C07 SING N N 7 BXJ N06 C01 SING N N 8 BXJ C07 C08 SING N N 9 BXJ N44 C09 SING N N 10 BXJ C09 C08 DOUB Y N 11 BXJ C09 C10 SING Y N 12 BXJ C08 C13 SING Y N 13 BXJ C10 C11 DOUB Y N 14 BXJ C13 C12 DOUB Y N 15 BXJ C12 C11 SING Y N 16 BXJ C11 N14 SING N N 17 BXJ N14 C15 SING N N 18 BXJ C15 N16 DOUB N N 19 BXJ C15 C20 SING N N 20 BXJ N16 C17 SING N N 21 BXJ C27 C26 DOUB Y N 22 BXJ C27 C22 SING Y N 23 BXJ O21 C20 DOUB N N 24 BXJ C26 C25 SING Y N 25 BXJ C20 N19 SING N N 26 BXJ C17 C22 SING N N 27 BXJ C17 C18 SING N N 28 BXJ C22 C23 DOUB Y N 29 BXJ C25 C24 DOUB Y N 30 BXJ N19 C18 DOUB N N 31 BXJ C23 C24 SING Y N 32 BXJ C23 C43 SING N N 33 BXJ C24 N28 SING N N 34 BXJ N28 C29 SING N N 35 BXJ O42 C29 DOUB N N 36 BXJ C29 C30 SING N N 37 BXJ C30 C35 DOUB Y N 38 BXJ C30 C31 SING Y N 39 BXJ C35 C34 SING Y N 40 BXJ C31 C32 DOUB Y N 41 BXJ C34 C33 DOUB Y N 42 BXJ C32 C33 SING Y N 43 BXJ C33 N36 SING N N 44 BXJ N36 C41 SING N N 45 BXJ N36 C37 SING N N 46 BXJ C41 C40 SING N N 47 BXJ C40 C39 SING N N 48 BXJ C37 C38 SING N N 49 BXJ C38 C39 SING N N 50 BXJ C18 H1 SING N N 51 BXJ C17 H2 SING N N 52 BXJ C25 H3 SING N N 53 BXJ C26 H4 SING N N 54 BXJ C13 H5 SING N N 55 BXJ C12 H6 SING N N 56 BXJ C27 H7 SING N N 57 BXJ C10 H8 SING N N 58 BXJ C31 H9 SING N N 59 BXJ C32 H10 SING N N 60 BXJ C34 H11 SING N N 61 BXJ C01 H12 SING N N 62 BXJ C01 H13 SING N N 63 BXJ C02 H14 SING N N 64 BXJ C02 H15 SING N N 65 BXJ C04 H16 SING N N 66 BXJ C04 H17 SING N N 67 BXJ C05 H18 SING N N 68 BXJ C05 H19 SING N N 69 BXJ C35 H20 SING N N 70 BXJ C37 H21 SING N N 71 BXJ C37 H22 SING N N 72 BXJ C38 H23 SING N N 73 BXJ C38 H24 SING N N 74 BXJ C39 H25 SING N N 75 BXJ C39 H26 SING N N 76 BXJ C40 H27 SING N N 77 BXJ C40 H28 SING N N 78 BXJ C41 H29 SING N N 79 BXJ C41 H30 SING N N 80 BXJ C43 H31 SING N N 81 BXJ C43 H32 SING N N 82 BXJ C43 H33 SING N N 83 BXJ N14 H34 SING N N 84 BXJ N28 H35 SING N N 85 BXJ N44 H36 SING N N 86 BXJ N44 H37 SING N N 87 # 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 BXJ SMILES ACDLabs 12.01 "C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N" BXJ InChI InChI 1.03 "InChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)" BXJ InChIKey InChI 1.03 DCSDBJGDUKAXOF-UHFFFAOYSA-N BXJ SMILES_CANONICAL CACTVS 3.385 "Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C@@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6" BXJ SMILES CACTVS 3.385 "Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[CH]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6" BXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6" BXJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6" # 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 BXJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide" BXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[6-[(3-azanyl-4-morpholin-4-ylcarbonyl-phenyl)amino]-5-oxidanylidene-2~{H}-pyrazin-2-yl]-2-methyl-phenyl]-4-piperidin-1-yl-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 BXJ "Create component" 2017-09-01 RCSB BXJ "Initial release" 2018-09-12 RCSB #