data_BNB # _chem_comp.id BNB _chem_comp.name "N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H41 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-11 _chem_comp.pdbx_modified_date 2018-08-17 _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 619.756 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNB _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 6EP9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BNB C1 C1 C 0 1 Y N N 25.467 6.250 3.254 1.284 -3.152 -1.152 C1 BNB 1 BNB C2 C2 C 0 1 Y N N 26.655 5.649 2.811 1.312 -3.568 -2.482 C2 BNB 2 BNB C3 C3 C 0 1 Y N N 27.872 5.948 3.400 0.240 -3.305 -3.311 C3 BNB 3 BNB C4 C4 C 0 1 Y N N 27.945 6.851 4.452 -0.864 -2.630 -2.825 C4 BNB 4 BNB C5 C5 C 0 1 Y N N 26.779 7.457 4.921 -0.901 -2.212 -1.500 C5 BNB 5 BNB C6 C6 C 0 1 Y N N 25.539 7.172 4.324 0.172 -2.473 -0.662 C6 BNB 6 BNB C8 C7 C 0 1 N N N 24.296 7.864 4.849 0.135 -2.020 0.775 C8 BNB 7 BNB C9 C8 C 0 1 N N N 26.521 8.078 7.270 -3.248 -1.828 -1.480 C9 BNB 8 BNB C12 C9 C 0 1 Y N N 26.531 8.848 9.662 -4.295 -0.286 0.170 C12 BNB 9 BNB C19 C10 C 0 1 N N N 24.519 11.908 12.710 -9.878 1.828 0.389 C19 BNB 10 BNB C18 C11 C 0 1 N N N 26.042 11.856 12.504 -8.582 1.299 -0.230 C18 BNB 11 BNB C20 C12 C 0 1 N N N 23.937 13.257 12.259 -9.538 2.784 1.536 C20 BNB 12 BNB C21 C13 C 0 1 N N N 24.316 13.493 10.793 -8.680 2.046 2.567 C21 BNB 13 BNB C22 C14 C 0 1 N N N 25.850 13.514 10.681 -7.418 1.512 1.885 C22 BNB 14 BNB C23 C15 C 0 1 N N N 24.198 5.863 2.555 2.434 -3.440 -0.259 C23 BNB 15 BNB C16 C16 C 0 1 Y N N 26.502 10.498 7.888 -5.714 -1.506 -1.364 C16 BNB 16 BNB C15 C17 C 0 1 Y N N 26.492 11.513 8.827 -6.822 -0.905 -0.811 C15 BNB 17 BNB C24 C18 C 0 1 N N N 23.035 5.682 3.260 2.846 -4.727 -0.097 C24 BNB 18 BNB N7 N1 N 0 1 N N N 26.820 8.382 5.976 -2.020 -1.529 -1.013 N7 BNB 19 BNB C10 C19 C 0 1 Y N N 26.532 9.151 8.293 -4.439 -1.196 -0.881 C10 BNB 20 BNB O11 O1 O 0 1 N N N 26.212 6.941 7.597 -3.375 -2.619 -2.394 O11 BNB 21 BNB C13 C20 C 0 1 Y N N 26.517 9.871 10.591 -5.407 0.303 0.726 C13 BNB 22 BNB C14 C21 C 0 1 Y N N 26.489 11.221 10.197 -6.675 -0.004 0.240 C14 BNB 23 BNB N17 N2 N 0 1 N N N 26.492 12.264 11.150 -7.797 0.601 0.796 N17 BNB 24 BNB N25 N3 N 0 1 N N N 21.872 5.323 2.635 3.896 -5.025 0.715 N25 BNB 25 BNB C26 C22 C 0 1 N N N 21.882 5.124 1.286 4.533 -4.026 1.364 C26 BNB 26 BNB C27 C23 C 0 1 N N N 23.138 5.311 0.547 4.065 -2.649 1.168 C27 BNB 27 BNB N28 N4 N 0 1 N N N 24.222 5.671 1.216 3.046 -2.425 0.366 N28 BNB 28 BNB O29 O2 O 0 1 N N N 20.877 4.799 0.667 5.477 -4.263 2.098 O29 BNB 29 BNB C30 C24 C 0 1 N N N 20.636 5.155 3.411 4.332 -6.414 0.883 C30 BNB 30 BNB N31 N5 N 0 1 N N N 23.093 5.088 -0.834 4.696 -1.593 1.814 N31 BNB 31 BNB C32 C25 C 0 1 Y N N 24.113 5.214 -1.776 4.245 -0.291 1.622 C32 BNB 32 BNB C33 C26 C 0 1 Y N N 25.399 5.664 -1.461 4.330 0.633 2.659 C33 BNB 33 BNB C34 C27 C 0 1 Y N N 26.362 5.772 -2.448 3.885 1.922 2.473 C34 BNB 34 BNB C35 C28 C 0 1 Y N N 26.056 5.436 -3.776 3.348 2.303 1.240 C35 BNB 35 BNB C36 C29 C 0 1 Y N N 24.766 4.972 -4.087 3.263 1.372 0.200 C36 BNB 36 BNB C37 C30 C 0 1 Y N N 23.810 4.871 -3.097 3.715 0.086 0.391 C37 BNB 37 BNB C38 C31 C 0 1 N N N 27.094 5.541 -4.835 2.869 3.683 1.036 C38 BNB 38 BNB N39 N6 N 0 1 N N N 26.990 6.381 -5.901 3.113 4.316 -0.128 N39 BNB 39 BNB O40 O3 O 0 1 N N N 28.082 4.835 -4.739 2.255 4.250 1.919 O40 BNB 40 BNB C41 C32 C 0 1 N N N 28.054 6.442 -6.935 2.731 5.724 -0.317 C41 BNB 41 BNB C42 C33 C 0 1 N N N 27.415 6.199 -8.315 3.950 6.494 -0.837 C42 BNB 42 BNB N43 N7 N 0 1 N N N 26.325 7.167 -8.551 4.471 5.826 -2.037 N43 BNB 43 BNB C44 C34 C 0 1 N N N 25.277 7.005 -7.525 4.946 4.470 -1.728 C44 BNB 44 BNB C45 C35 C 0 1 N N N 25.837 7.283 -6.125 3.774 3.619 -1.242 C45 BNB 45 BNB C46 C36 C 0 1 N N N 25.703 6.791 -9.831 5.532 6.625 -2.665 C46 BNB 46 BNB H1 H1 H 0 1 N N N 26.620 4.941 1.996 2.174 -4.095 -2.865 H1 BNB 47 BNB H2 H2 H 0 1 N N N 28.773 5.474 3.038 0.264 -3.627 -4.341 H2 BNB 48 BNB H3 H3 H 0 1 N N N 28.898 7.083 4.904 -1.701 -2.427 -3.477 H3 BNB 49 BNB H4 H4 H 0 1 N N N 23.849 7.258 5.651 0.476 -0.987 0.840 H4 BNB 50 BNB H5 H5 H 0 1 N N N 24.567 8.854 5.245 -0.885 -2.091 1.152 H5 BNB 51 BNB H6 H6 H 0 1 N N N 23.570 7.983 4.031 0.788 -2.656 1.373 H6 BNB 52 BNB H7 H7 H 0 1 N N N 26.541 7.819 9.989 -3.312 -0.048 0.548 H7 BNB 53 BNB H8 H8 H 0 1 N N N 24.297 11.762 13.777 -10.453 2.359 -0.370 H8 BNB 54 BNB H9 H9 H 0 1 N N N 24.051 11.103 12.124 -10.465 0.993 0.772 H9 BNB 55 BNB H10 H10 H 0 1 N N N 26.378 10.824 12.682 -8.821 0.607 -1.038 H10 BNB 56 BNB H11 H11 H 0 1 N N N 26.512 12.526 13.239 -8.002 2.133 -0.626 H11 BNB 57 BNB H12 H12 H 0 1 N N N 24.349 14.064 12.882 -8.985 3.638 1.146 H12 BNB 58 BNB H13 H13 H 0 1 N N N 22.842 13.239 12.359 -10.458 3.129 2.007 H13 BNB 59 BNB H14 H14 H 0 1 N N N 23.906 14.456 10.455 -8.399 2.734 3.365 H14 BNB 60 BNB H15 H15 H 0 1 N N N 23.910 12.683 10.170 -9.247 1.215 2.986 H15 BNB 61 BNB H16 H16 H 0 1 N N N 26.120 13.670 9.626 -6.844 2.345 1.479 H16 BNB 62 BNB H17 H17 H 0 1 N N N 26.232 14.350 11.285 -6.812 0.974 2.614 H17 BNB 63 BNB H18 H18 H 0 1 N N N 26.487 10.741 6.836 -5.828 -2.209 -2.176 H18 BNB 64 BNB H19 H19 H 0 1 N N N 26.486 12.542 8.500 -7.807 -1.144 -1.184 H19 BNB 65 BNB H20 H20 H 0 1 N N N 23.038 5.826 4.330 2.332 -5.522 -0.619 H20 BNB 66 BNB H21 H21 H 0 1 N N N 27.085 9.323 5.765 -1.912 -0.839 -0.339 H21 BNB 67 BNB H22 H22 H 0 1 N N N 26.528 9.628 11.643 -5.297 1.002 1.541 H22 BNB 68 BNB H23 H23 H 0 1 N N N 20.838 5.360 4.473 5.083 -6.653 0.131 H23 BNB 69 BNB H24 H24 H 0 1 N N N 19.873 5.856 3.041 4.760 -6.542 1.877 H24 BNB 70 BNB H25 H25 H 0 1 N N N 20.271 4.123 3.300 3.477 -7.079 0.767 H25 BNB 71 BNB H26 H26 H 0 1 N N N 22.207 4.798 -1.195 5.451 -1.764 2.398 H26 BNB 72 BNB H27 H27 H 0 1 N N N 25.641 5.928 -0.442 4.745 0.339 3.612 H27 BNB 73 BNB H28 H28 H 0 1 N N N 27.354 6.116 -2.196 3.951 2.639 3.278 H28 BNB 74 BNB H29 H29 H 0 1 N N N 24.523 4.694 -5.102 2.848 1.663 -0.754 H29 BNB 75 BNB H30 H30 H 0 1 N N N 22.818 4.524 -3.345 3.651 -0.633 -0.412 H30 BNB 76 BNB H31 H31 H 0 1 N N N 28.809 5.668 -6.735 1.920 5.790 -1.042 H31 BNB 77 BNB H32 H32 H 0 1 N N N 28.531 7.433 -6.917 2.407 6.146 0.635 H32 BNB 78 BNB H33 H33 H 0 1 N N N 27.008 5.178 -8.352 3.657 7.513 -1.087 H33 BNB 79 BNB H34 H34 H 0 1 N N N 28.181 6.317 -9.096 4.722 6.515 -0.068 H34 BNB 80 BNB H36 H36 H 0 1 N N N 24.458 7.709 -7.732 5.375 4.022 -2.624 H36 BNB 81 BNB H37 H37 H 0 1 N N N 24.893 5.975 -7.562 5.704 4.520 -0.947 H37 BNB 82 BNB H38 H38 H 0 1 N N N 26.165 8.331 -6.056 4.140 2.650 -0.904 H38 BNB 83 BNB H39 H39 H 0 1 N N N 25.062 7.091 -5.369 3.060 3.481 -2.055 H39 BNB 84 BNB H40 H40 H 0 1 N N N 24.879 7.484 -10.057 6.350 6.762 -1.959 H40 BNB 85 BNB H41 H41 H 0 1 N N N 26.455 6.842 -10.633 5.900 6.107 -3.551 H41 BNB 86 BNB H42 H42 H 0 1 N N N 25.310 5.766 -9.761 5.132 7.597 -2.953 H42 BNB 87 # 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 BNB C46 N43 SING N N 1 BNB N43 C42 SING N N 2 BNB N43 C44 SING N N 3 BNB C42 C41 SING N N 4 BNB C44 C45 SING N N 5 BNB C41 N39 SING N N 6 BNB C45 N39 SING N N 7 BNB N39 C38 SING N N 8 BNB C38 O40 DOUB N N 9 BNB C38 C35 SING N N 10 BNB C36 C35 DOUB Y N 11 BNB C36 C37 SING Y N 12 BNB C35 C34 SING Y N 13 BNB C37 C32 DOUB Y N 14 BNB C34 C33 DOUB Y N 15 BNB C32 C33 SING Y N 16 BNB C32 N31 SING N N 17 BNB N31 C27 SING N N 18 BNB C27 N28 DOUB N N 19 BNB C27 C26 SING N N 20 BNB O29 C26 DOUB N N 21 BNB N28 C23 SING N N 22 BNB C26 N25 SING N N 23 BNB C23 C1 SING N N 24 BNB C23 C24 DOUB N N 25 BNB N25 C24 SING N N 26 BNB N25 C30 SING N N 27 BNB C2 C1 DOUB Y N 28 BNB C2 C3 SING Y N 29 BNB C1 C6 SING Y N 30 BNB C3 C4 DOUB Y N 31 BNB C6 C8 SING N N 32 BNB C6 C5 DOUB Y N 33 BNB C4 C5 SING Y N 34 BNB C5 N7 SING N N 35 BNB N7 C9 SING N N 36 BNB C9 O11 DOUB N N 37 BNB C9 C10 SING N N 38 BNB C16 C10 DOUB Y N 39 BNB C16 C15 SING Y N 40 BNB C10 C12 SING Y N 41 BNB C15 C14 DOUB Y N 42 BNB C12 C13 DOUB Y N 43 BNB C14 C13 SING Y N 44 BNB C14 N17 SING N N 45 BNB C22 C21 SING N N 46 BNB C22 N17 SING N N 47 BNB C21 C20 SING N N 48 BNB N17 C18 SING N N 49 BNB C20 C19 SING N N 50 BNB C18 C19 SING N N 51 BNB C2 H1 SING N N 52 BNB C3 H2 SING N N 53 BNB C4 H3 SING N N 54 BNB C8 H4 SING N N 55 BNB C8 H5 SING N N 56 BNB C8 H6 SING N N 57 BNB C12 H7 SING N N 58 BNB C19 H8 SING N N 59 BNB C19 H9 SING N N 60 BNB C18 H10 SING N N 61 BNB C18 H11 SING N N 62 BNB C20 H12 SING N N 63 BNB C20 H13 SING N N 64 BNB C21 H14 SING N N 65 BNB C21 H15 SING N N 66 BNB C22 H16 SING N N 67 BNB C22 H17 SING N N 68 BNB C16 H18 SING N N 69 BNB C15 H19 SING N N 70 BNB C24 H20 SING N N 71 BNB N7 H21 SING N N 72 BNB C13 H22 SING N N 73 BNB C30 H23 SING N N 74 BNB C30 H24 SING N N 75 BNB C30 H25 SING N N 76 BNB N31 H26 SING N N 77 BNB C33 H27 SING N N 78 BNB C34 H28 SING N N 79 BNB C36 H29 SING N N 80 BNB C37 H30 SING N N 81 BNB C41 H31 SING N N 82 BNB C41 H32 SING N N 83 BNB C42 H33 SING N N 84 BNB C42 H34 SING N N 85 BNB C44 H36 SING N N 86 BNB C44 H37 SING N N 87 BNB C45 H38 SING N N 88 BNB C45 H39 SING N N 89 BNB C46 H40 SING N N 90 BNB C46 H41 SING N N 91 BNB C46 H42 SING N N 92 # 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 BNB InChI InChI 1.03 "InChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)" BNB InChIKey InChI 1.03 VDSHGYXLLSEPML-UHFFFAOYSA-N BNB SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2" BNB SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2" BNB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C)C" BNB SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C)C" # 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 BNB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-methyl-3-[4-methyl-6-[[4-(4-methylpiperazin-1-yl)carbonylphenyl]amino]-5-oxidanylidene-pyrazin-2-yl]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 BNB "Create component" 2017-10-11 EBI BNB "Initial release" 2018-08-22 RCSB #