data_G4K # _chem_comp.id G4K _chem_comp.name Borussertib _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-28 _chem_comp.pdbx_modified_date 2019-03-15 _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 598.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4K _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 6HHF _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 G4K CAM C1 C 0 1 Y N N 7.538 2.816 18.325 -5.511 -2.734 0.930 CAM G4K 1 G4K CAN C2 C 0 1 Y N N 8.828 3.258 18.592 -4.838 -3.899 1.236 CAN G4K 2 G4K CAO C3 C 0 1 Y N N 9.080 4.059 19.699 -3.519 -4.060 0.852 CAO G4K 3 G4K CAP C4 C 0 1 Y N N 8.035 4.424 20.538 -2.867 -3.055 0.159 CAP G4K 4 G4K CAQ C5 C 0 1 Y N N 6.745 3.984 20.270 -3.530 -1.886 -0.152 CAQ G4K 5 G4K CAK C6 C 0 1 Y N N 6.488 3.191 19.157 -4.859 -1.718 0.232 CAK G4K 6 G4K CAH C7 C 0 1 Y N N 5.176 2.767 18.937 -5.577 -0.464 -0.099 CAH G4K 7 G4K CAG C8 C 0 1 Y N N 4.543 2.153 20.013 -6.828 -0.510 -0.707 CAG G4K 8 G4K CAD C9 C 0 1 Y N N 3.240 1.703 19.876 -7.460 0.700 -0.997 CAD G4K 9 G4K CAC C10 C 0 1 N N N 2.589 1.077 20.932 -8.779 0.752 -1.636 CAC G4K 10 G4K OBN O1 O 0 1 N N N 3.158 0.908 22.010 -9.361 -0.276 -1.931 OBN G4K 11 G4K NAB N1 N 0 1 N N N 1.274 0.638 20.763 -9.339 1.951 -1.892 NAB G4K 12 G4K CAA C11 C 0 1 N N N 0.648 0.810 19.612 -8.719 3.124 -1.577 CAA G4K 13 G4K CAF C12 C 0 1 N N N 1.280 1.432 18.538 -7.511 3.168 -0.991 CAF G4K 14 G4K CAE C13 C 0 1 Y N N 2.588 1.882 18.666 -6.818 1.919 -0.670 CAE G4K 15 G4K NAJ N2 N 0 1 Y N N 3.209 2.481 17.638 -5.624 1.917 -0.090 NAJ G4K 16 G4K CAI C14 C 0 1 Y N N 4.472 2.932 17.733 -5.001 0.786 0.202 CAI G4K 17 G4K CAL C15 C 0 1 Y N N 5.023 3.545 16.604 -3.669 0.837 0.849 CAL G4K 18 G4K CAV C16 C 0 1 Y N N 5.411 4.882 16.622 -2.771 1.853 0.524 CAV G4K 19 G4K CAU C17 C 0 1 Y N N 5.954 5.476 15.489 -1.532 1.895 1.130 CAU G4K 20 G4K CAR C18 C 0 1 Y N N 5.175 2.809 15.433 -3.310 -0.129 1.789 CAR G4K 21 G4K CAS C19 C 0 1 Y N N 5.727 3.406 14.300 -2.071 -0.074 2.392 CAS G4K 22 G4K CAT C20 C 0 1 Y N N 6.100 4.750 14.314 -1.180 0.931 2.058 CAT G4K 23 G4K CAW C21 C 0 1 N N N 6.670 5.339 13.180 0.172 0.985 2.720 CAW G4K 24 G4K NAX N3 N 0 1 N N N 5.791 6.144 12.298 1.136 0.205 1.932 NAX G4K 25 G4K CBC C22 C 0 1 N N N 4.424 5.592 12.201 2.399 0.037 2.661 CBC G4K 26 G4K CBB C23 C 0 1 N N N 3.597 6.286 11.127 3.322 -0.899 1.876 CBB G4K 27 G4K CAY C24 C 0 1 N N N 6.467 6.152 10.983 1.360 0.820 0.617 CAY G4K 28 G4K CAZ C25 C 0 1 N N N 5.649 6.821 9.888 2.251 -0.092 -0.229 CAZ G4K 29 G4K CBA C26 C 0 1 N N N 4.328 6.087 9.812 3.586 -0.303 0.491 CBA G4K 30 G4K NBD N4 N 0 1 N N N 3.497 6.401 8.600 4.422 -1.222 -0.286 NBD G4K 31 G4K CBE C27 C 0 1 Y N N 3.224 7.451 7.811 5.677 -0.931 -0.816 CBE G4K 32 G4K CBI C28 C 0 1 Y N N 3.638 8.718 7.822 6.478 0.199 -0.796 CBI G4K 33 G4K CBH C29 C 0 1 N N N 2.805 5.378 8.123 4.110 -2.492 -0.603 CBH G4K 34 G4K OBM O2 O 0 1 N N N 2.813 4.244 8.601 3.082 -3.061 -0.288 OBM G4K 35 G4K NBG N5 N 0 1 N N N 2.110 5.751 7.061 5.108 -3.038 -1.323 NBG G4K 36 G4K CBF C30 C 0 1 Y N N 2.368 7.039 6.861 6.112 -2.082 -1.477 CBF G4K 37 G4K CBL C31 C 0 1 Y N N 1.910 7.863 5.920 7.344 -2.092 -2.113 CBL G4K 38 G4K CBK C32 C 0 1 Y N N 2.307 9.184 5.883 8.139 -0.964 -2.093 CBK G4K 39 G4K CBJ C33 C 0 1 Y N N 3.185 9.619 6.862 7.710 0.182 -1.432 CBJ G4K 40 G4K NBO N6 N 0 1 N N N 3.606 10.882 6.891 8.521 1.324 -1.416 NBO G4K 41 G4K CBP C34 C 0 1 N N N 2.688 11.867 6.877 8.518 2.138 -0.341 CBP G4K 42 G4K OBR O3 O 0 1 N N N 1.468 11.704 6.843 7.887 1.833 0.649 OBR G4K 43 G4K CBQ C35 C 0 1 N N N 3.281 13.269 6.938 9.297 3.428 -0.370 CBQ G4K 44 G4K CBS C36 C 0 1 N N N 2.260 14.412 7.068 9.126 4.157 0.964 CBS G4K 45 G4K H1 H1 H 0 1 N N N 7.350 2.181 17.472 -6.542 -2.611 1.227 H1 G4K 46 G4K H2 H2 H 0 1 N N N 9.639 2.978 17.936 -5.342 -4.687 1.776 H2 G4K 47 G4K H3 H3 H 0 1 N N N 10.085 4.397 19.906 -2.996 -4.973 1.094 H3 G4K 48 G4K H4 H4 H 0 1 N N N 8.225 5.049 21.398 -1.837 -3.186 -0.137 H4 G4K 49 G4K H5 H5 H 0 1 N N N 5.936 4.260 20.930 -3.019 -1.102 -0.692 H5 G4K 50 G4K H6 H6 H 0 1 N N N 5.065 2.028 20.950 -7.296 -1.454 -0.946 H6 G4K 51 G4K H7 H7 H 0 1 N N N -0.369 0.463 19.502 -9.219 4.053 -1.807 H7 G4K 52 G4K H8 H8 H 0 1 N N N 0.753 1.565 17.605 -7.055 4.119 -0.757 H8 G4K 53 G4K H10 H10 H 0 1 N N N 5.289 5.463 17.524 -3.045 2.606 -0.200 H10 G4K 54 G4K H11 H11 H 0 1 N N N 6.265 6.510 15.522 -0.836 2.681 0.879 H11 G4K 55 G4K H12 H12 H 0 1 N N N 4.865 1.775 15.402 -4.002 -0.919 2.044 H12 G4K 56 G4K H13 H13 H 0 1 N N N 5.867 2.822 13.403 -1.790 -0.824 3.117 H13 G4K 57 G4K H14 H14 H 0 1 N N N 7.094 4.529 12.568 0.506 2.021 2.780 H14 G4K 58 G4K H15 H15 H 0 1 N N N 7.479 5.999 13.526 0.102 0.568 3.724 H15 G4K 59 G4K H17 H17 H 0 1 N N N 3.922 5.718 13.171 2.882 1.007 2.780 H17 G4K 60 G4K H18 H18 H 0 1 N N N 4.491 4.521 11.959 2.197 -0.392 3.643 H18 G4K 61 G4K H19 H19 H 0 1 N N N 3.508 7.359 11.352 4.265 -1.011 2.410 H19 G4K 62 G4K H20 H20 H 0 1 N N N 2.594 5.838 11.074 2.846 -1.873 1.769 H20 G4K 63 G4K H21 H21 H 0 1 N N N 6.663 5.111 10.685 0.403 0.960 0.114 H21 G4K 64 G4K H22 H22 H 0 1 N N N 7.421 6.691 11.084 1.847 1.786 0.746 H22 G4K 65 G4K H23 H23 H 0 1 N N N 6.177 6.750 8.925 1.758 -1.054 -0.370 H23 G4K 66 G4K H24 H24 H 0 1 N N N 5.480 7.879 10.136 2.430 0.371 -1.199 H24 G4K 67 G4K H25 H25 H 0 1 N N N 4.572 5.016 9.754 4.097 0.654 0.598 H25 G4K 68 G4K H26 H26 H 0 1 N N N 4.331 9.048 8.582 6.144 1.091 -0.286 H26 G4K 69 G4K H27 H27 H 0 1 N N N 1.505 5.173 6.513 5.127 -3.943 -1.673 H27 G4K 70 G4K H28 H28 H 0 1 N N N 1.219 7.493 5.177 7.682 -2.982 -2.623 H28 G4K 71 G4K H29 H29 H 0 1 N N N 1.946 9.855 5.118 9.098 -0.972 -2.589 H29 G4K 72 G4K H30 H30 H 0 1 N N N 4.583 11.094 6.922 9.085 1.530 -2.178 H30 G4K 73 G4K H31 H31 H 0 1 N N N 3.954 13.315 7.806 10.353 3.210 -0.533 H31 G4K 74 G4K H32 H32 H 0 1 N N N 3.859 13.433 6.017 8.928 4.058 -1.179 H32 G4K 75 G4K H33 H33 H 0 1 N N N 2.790 15.375 7.103 8.071 4.374 1.126 H33 G4K 76 G4K H34 H34 H 0 1 N N N 1.582 14.398 6.202 9.496 3.527 1.772 H34 G4K 77 G4K H35 H35 H 0 1 N N N 1.678 14.280 7.992 9.690 5.090 0.942 H35 G4K 78 G4K H36 H36 H 0 1 N N N 0.801 0.189 21.521 -10.212 1.980 -2.315 H36 G4K 79 # # 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 G4K CBK CBL DOUB Y N 1 G4K CBK CBJ SING Y N 2 G4K CBL CBF SING Y N 3 G4K OBR CBP DOUB N N 4 G4K CBF NBG SING N N 5 G4K CBF CBE DOUB Y N 6 G4K CBJ NBO SING N N 7 G4K CBJ CBI DOUB Y N 8 G4K CBP NBO SING N N 9 G4K CBP CBQ SING N N 10 G4K CBQ CBS SING N N 11 G4K NBG CBH SING N N 12 G4K CBE CBI SING Y N 13 G4K CBE NBD SING N N 14 G4K CBH NBD SING N N 15 G4K CBH OBM DOUB N N 16 G4K NBD CBA SING N N 17 G4K CBA CAZ SING N N 18 G4K CBA CBB SING N N 19 G4K CAZ CAY SING N N 20 G4K CAY NAX SING N N 21 G4K CBB CBC SING N N 22 G4K CBC NAX SING N N 23 G4K NAX CAW SING N N 24 G4K CAW CAT SING N N 25 G4K CAS CAT DOUB Y N 26 G4K CAS CAR SING Y N 27 G4K CAT CAU SING Y N 28 G4K CAR CAL DOUB Y N 29 G4K CAU CAV DOUB Y N 30 G4K CAL CAV SING Y N 31 G4K CAL CAI SING N N 32 G4K NAJ CAI DOUB Y N 33 G4K NAJ CAE SING Y N 34 G4K CAI CAH SING Y N 35 G4K CAM CAN DOUB Y N 36 G4K CAM CAK SING Y N 37 G4K CAF CAE SING N N 38 G4K CAF CAA DOUB N N 39 G4K CAN CAO SING Y N 40 G4K CAE CAD DOUB Y N 41 G4K CAH CAK SING N N 42 G4K CAH CAG DOUB Y N 43 G4K CAK CAQ DOUB Y N 44 G4K CAA NAB SING N N 45 G4K CAO CAP DOUB Y N 46 G4K CAD CAG SING Y N 47 G4K CAD CAC SING N N 48 G4K CAQ CAP SING Y N 49 G4K NAB CAC SING N N 50 G4K CAC OBN DOUB N N 51 G4K CAM H1 SING N N 52 G4K CAN H2 SING N N 53 G4K CAO H3 SING N N 54 G4K CAP H4 SING N N 55 G4K CAQ H5 SING N N 56 G4K CAG H6 SING N N 57 G4K CAA H7 SING N N 58 G4K CAF H8 SING N N 59 G4K CAV H10 SING N N 60 G4K CAU H11 SING N N 61 G4K CAR H12 SING N N 62 G4K CAS H13 SING N N 63 G4K CAW H14 SING N N 64 G4K CAW H15 SING N N 65 G4K CBC H17 SING N N 66 G4K CBC H18 SING N N 67 G4K CBB H19 SING N N 68 G4K CBB H20 SING N N 69 G4K CAY H21 SING N N 70 G4K CAY H22 SING N N 71 G4K CAZ H23 SING N N 72 G4K CAZ H24 SING N N 73 G4K CBA H25 SING N N 74 G4K CBI H26 SING N N 75 G4K NBG H27 SING N N 76 G4K CBL H28 SING N N 77 G4K CBK H29 SING N N 78 G4K NBO H30 SING N N 79 G4K CBQ H31 SING N N 80 G4K CBQ H32 SING N N 81 G4K CBS H33 SING N N 82 G4K CBS H34 SING N N 83 G4K CBS H35 SING N N 84 G4K NAB H36 SING N N 85 # # 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 G4K InChI InChI 1.03 "InChI=1S/C36H34N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h3-14,17,20-21,27H,2,15-16,18-19,22H2,1H3,(H,37,44)(H,38,43)(H,40,45)" G4K InChIKey InChI 1.03 NFXSQFADJLOQHR-UHFFFAOYSA-N G4K SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1" G4K SMILES CACTVS 3.385 "CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1" G4K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7" G4K SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7" # _pdbx_chem_comp_identifier.comp_id G4K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4K "Create component" 2018-08-28 EBI G4K "Initial release" 2019-03-20 RCSB ##