data_LB4 # _chem_comp.id LB4 _chem_comp.name "6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 F N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-15 _chem_comp.pdbx_modified_date 2019-07-26 _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 515.539 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LB4 _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 6NZQ _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 LB4 C13 C1 C 0 1 Y N N 8.663 -3.172 32.000 6.477 -0.316 -0.132 C13 LB4 1 LB4 C18 C2 C 0 1 N N N 15.896 -0.363 30.410 1.191 2.695 -0.108 C18 LB4 2 LB4 C17 C3 C 0 1 N N N 6.424 -4.299 31.913 8.402 1.102 -0.909 C17 LB4 3 LB4 C16 C4 C 0 1 Y N N 9.739 -5.104 30.532 7.897 -2.619 -0.460 C16 LB4 4 LB4 C15 C5 C 0 1 Y N N 8.420 -5.166 30.884 8.500 -1.411 -0.759 C15 LB4 5 LB4 C19 C6 C 0 1 N N N 17.434 1.196 31.435 0.765 4.916 -1.015 C19 LB4 6 LB4 C20 C7 C 0 1 Y N N 14.797 -4.101 28.629 -0.762 0.128 0.620 C20 LB4 7 LB4 C21 C8 C 0 1 Y N N 13.965 -5.146 28.982 -0.598 -0.179 -0.722 C21 LB4 8 LB4 C22 C9 C 0 1 Y N N 13.829 -6.229 28.161 -1.698 -0.456 -1.515 C22 LB4 9 LB4 C23 C10 C 0 1 Y N N 14.566 -6.334 27.015 -2.968 -0.428 -0.980 C23 LB4 10 LB4 C24 C11 C 0 1 Y N N 15.468 -5.345 26.667 -3.150 -0.119 0.371 C24 LB4 11 LB4 C11 C12 C 0 1 Y N N 14.128 -2.173 30.243 1.622 0.422 0.853 C11 LB4 12 LB4 C12 C13 C 0 1 Y N N 9.986 -3.138 31.593 5.935 -1.566 0.144 C12 LB4 13 LB4 C27 C14 C 0 1 N N N 16.334 -5.689 25.510 -4.508 -0.088 0.947 C27 LB4 14 LB4 C1 C15 C 0 1 Y N N 18.388 -5.409 23.257 -7.932 -0.661 -0.327 C1 LB4 15 LB4 C2 C16 C 0 1 Y N N 17.991 -6.246 22.237 -8.375 -1.963 -0.465 C2 LB4 16 LB4 N1 N1 N 0 1 Y N N 18.649 -4.118 23.061 -8.385 0.293 -1.118 N1 LB4 17 LB4 C3 C17 C 0 1 N N N 18.589 -5.906 24.667 -6.925 -0.326 0.743 C3 LB4 18 LB4 C4 C18 C 0 1 Y N N 17.886 -5.729 20.971 -9.302 -2.260 -1.452 C4 LB4 19 LB4 C5 C19 C 0 1 Y N N 18.537 -3.649 21.819 -9.266 0.046 -2.066 C5 LB4 20 LB4 N2 N2 N 0 1 N N N 17.614 -5.353 25.581 -5.576 -0.357 0.171 N2 LB4 21 LB4 C6 C20 C 0 1 Y N N 18.169 -4.413 20.753 -9.751 -1.233 -2.267 C6 LB4 22 LB4 C7 C21 C 0 1 Y N N 14.614 -1.004 30.850 2.068 1.531 0.101 C7 LB4 23 LB4 C8 C22 C 0 1 Y N N 13.790 -0.358 31.754 3.352 1.504 -0.443 C8 LB4 24 LB4 N3 N3 N 0 1 Y N N 12.570 -0.757 32.089 4.138 0.464 -0.259 N3 LB4 25 LB4 C9 C23 C 0 1 Y N N 12.101 -1.815 31.505 3.752 -0.595 0.443 C9 LB4 26 LB4 C10 C24 C 0 1 Y N N 12.822 -2.529 30.563 2.490 -0.651 1.018 C10 LB4 27 LB4 N4 N4 N 0 1 N N N 10.823 -2.103 31.890 4.623 -1.662 0.603 N4 LB4 28 LB4 C14 C25 C 0 1 Y N N 7.884 -4.241 31.584 7.779 -0.233 -0.594 C14 LB4 29 LB4 N5 N5 N 0 1 Y N N 10.522 -4.092 30.883 6.652 -2.665 -0.027 N5 LB4 30 LB4 F1 F1 F 0 1 N N N 7.642 -6.193 30.537 9.775 -1.374 -1.202 F1 LB4 31 LB4 N6 N6 N 0 1 N N N 16.813 -0.105 31.329 1.637 3.757 -0.808 N6 LB4 32 LB4 O1 O1 O 0 1 N N N 16.043 0.007 29.265 0.065 2.699 0.352 O1 LB4 33 LB4 N7 N7 N 0 1 N N N 14.958 -2.919 29.380 0.356 0.407 1.416 N7 LB4 34 LB4 C25 C26 C 0 1 Y N N 15.563 -4.211 27.467 -2.039 0.165 1.174 C25 LB4 35 LB4 O2 O2 O 0 1 N N N 16.445 -3.211 27.187 -2.205 0.466 2.487 O2 LB4 36 LB4 C26 C27 C 0 1 N N N 15.952 -2.153 26.395 -2.183 -0.624 3.411 C26 LB4 37 LB4 O3 O3 O 0 1 N N N 15.887 -6.314 24.573 -4.664 0.181 2.123 O3 LB4 38 LB4 H11 H1 H 0 1 N N N 8.251 -2.391 32.622 5.889 0.579 0.007 H11 LB4 39 LB4 H13 H2 H 0 1 N N N 6.283 -4.829 32.866 8.142 1.393 -1.927 H13 LB4 40 LB4 H15 H3 H 0 1 N N N 6.027 -3.277 32.000 8.030 1.851 -0.210 H15 LB4 41 LB4 H14 H4 H 0 1 N N N 5.889 -4.833 31.114 9.486 1.028 -0.818 H14 LB4 42 LB4 H12 H5 H 0 1 N N N 10.160 -5.908 29.947 8.452 -3.537 -0.587 H12 LB4 43 LB4 H17 H6 H 0 1 N N N 18.161 1.190 32.260 -0.132 4.605 -1.551 H17 LB4 44 LB4 H18 H7 H 0 1 N N N 17.951 1.433 30.493 0.484 5.336 -0.049 H18 LB4 45 LB4 H19 H8 H 0 1 N N N 16.663 1.955 31.632 1.294 5.669 -1.599 H19 LB4 46 LB4 H21 H9 H 0 1 N N N 13.419 -5.106 29.913 0.394 -0.204 -1.151 H21 LB4 47 LB4 H22 H10 H 0 1 N N N 13.131 -7.011 28.420 -1.561 -0.694 -2.560 H22 LB4 48 LB4 H23 H11 H 0 1 N N N 14.443 -7.196 26.376 -3.822 -0.644 -1.604 H23 LB4 49 LB4 H1 H12 H 0 1 N N N 17.768 -7.285 22.430 -8.003 -2.739 0.188 H1 LB4 50 LB4 H3 H13 H 0 1 N N N 18.500 -7.002 24.673 -7.130 0.669 1.136 H3 LB4 51 LB4 H2 H14 H 0 1 N N N 19.596 -5.618 25.005 -6.994 -1.057 1.549 H2 LB4 52 LB4 H4 H15 H 0 1 N N N 17.581 -6.361 20.150 -9.666 -3.269 -1.583 H4 LB4 53 LB4 H5 H16 H 0 1 N N N 18.750 -2.604 21.648 -9.614 0.853 -2.694 H5 LB4 54 LB4 H6 H17 H 0 1 N N N 17.912 -4.704 26.281 -5.452 -0.572 -0.767 H6 LB4 55 LB4 H7 H18 H 0 1 N N N 18.103 -3.988 19.762 -10.473 -1.428 -3.046 H7 LB4 56 LB4 H8 H19 H 0 1 N N N 14.168 0.539 32.222 3.706 2.345 -1.020 H8 LB4 57 LB4 H9 H20 H 0 1 N N N 12.364 -3.374 30.070 2.186 -1.517 1.587 H9 LB4 58 LB4 H10 H21 H 0 1 N N N 10.424 -1.425 32.508 4.319 -2.476 1.035 H10 LB4 59 LB4 H16 H22 H 0 1 N N N 17.083 -0.828 31.965 2.535 3.754 -1.174 H16 LB4 60 LB4 H20 H23 H 0 1 N N N 15.868 -2.518 29.278 0.243 0.589 2.363 H20 LB4 61 LB4 H24 H24 H 0 1 N N N 16.748 -1.411 26.237 -1.222 -1.135 3.346 H24 LB4 62 LB4 H25 H25 H 0 1 N N N 15.619 -2.547 25.423 -2.326 -0.246 4.423 H25 LB4 63 LB4 H26 H26 H 0 1 N N N 15.103 -1.676 26.907 -2.983 -1.323 3.167 H26 LB4 64 # # 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 LB4 C6 C4 DOUB Y N 1 LB4 C6 C5 SING Y N 2 LB4 C4 C2 SING Y N 3 LB4 C5 N1 DOUB Y N 4 LB4 C2 C1 DOUB Y N 5 LB4 N1 C1 SING Y N 6 LB4 C1 C3 SING N N 7 LB4 O3 C27 DOUB N N 8 LB4 C3 N2 SING N N 9 LB4 C27 N2 SING N N 10 LB4 C27 C24 SING N N 11 LB4 C26 O2 SING N N 12 LB4 C24 C23 DOUB Y N 13 LB4 C24 C25 SING Y N 14 LB4 C23 C22 SING Y N 15 LB4 O2 C25 SING N N 16 LB4 C25 C20 DOUB Y N 17 LB4 C22 C21 DOUB Y N 18 LB4 C20 C21 SING Y N 19 LB4 C20 N7 SING N N 20 LB4 O1 C18 DOUB N N 21 LB4 N7 C11 SING N N 22 LB4 C11 C10 DOUB Y N 23 LB4 C11 C7 SING Y N 24 LB4 C18 C7 SING N N 25 LB4 C18 N6 SING N N 26 LB4 C16 N5 DOUB Y N 27 LB4 C16 C15 SING Y N 28 LB4 F1 C15 SING N N 29 LB4 C10 C9 SING Y N 30 LB4 C7 C8 DOUB Y N 31 LB4 N5 C12 SING Y N 32 LB4 C15 C14 DOUB Y N 33 LB4 N6 C19 SING N N 34 LB4 C9 N4 SING N N 35 LB4 C9 N3 DOUB Y N 36 LB4 C14 C17 SING N N 37 LB4 C14 C13 SING Y N 38 LB4 C12 N4 SING N N 39 LB4 C12 C13 DOUB Y N 40 LB4 C8 N3 SING Y N 41 LB4 C13 H11 SING N N 42 LB4 C17 H13 SING N N 43 LB4 C17 H15 SING N N 44 LB4 C17 H14 SING N N 45 LB4 C16 H12 SING N N 46 LB4 C19 H17 SING N N 47 LB4 C19 H18 SING N N 48 LB4 C19 H19 SING N N 49 LB4 C21 H21 SING N N 50 LB4 C22 H22 SING N N 51 LB4 C23 H23 SING N N 52 LB4 C2 H1 SING N N 53 LB4 C3 H3 SING N N 54 LB4 C3 H2 SING N N 55 LB4 C4 H4 SING N N 56 LB4 C5 H5 SING N N 57 LB4 N2 H6 SING N N 58 LB4 C6 H7 SING N N 59 LB4 C8 H8 SING N N 60 LB4 C10 H9 SING N N 61 LB4 N4 H10 SING N N 62 LB4 N6 H16 SING N N 63 LB4 N7 H20 SING N N 64 LB4 C26 H24 SING N N 65 LB4 C26 H25 SING N N 66 LB4 C26 H26 SING N N 67 # # 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 LB4 SMILES ACDLabs 12.01 "c4c(Nc1ncc(C(NC)=O)c(c1)Nc2cccc(c2OC)C(NCc3ccccn3)=O)ncc(c4C)F" LB4 InChI InChI 1.03 "InChI=1S/C27H26FN7O3/c1-16-11-23(32-15-20(16)28)35-24-12-22(19(14-31-24)26(36)29-2)34-21-9-6-8-18(25(21)38-3)27(37)33-13-17-7-4-5-10-30-17/h4-12,14-15H,13H2,1-3H3,(H,29,36)(H,33,37)(H2,31,32,34,35)" LB4 InChIKey InChI 1.03 OXIRLLVPYPWPEK-UHFFFAOYSA-N LB4 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC" LB4 SMILES CACTVS 3.385 "CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC" LB4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4" LB4 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4" # # 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 LB4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide" LB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[(5-fluoranyl-4-methyl-pyridin-2-yl)amino]-4-[[2-methoxy-3-(pyridin-2-ylmethylcarbamoyl)phenyl]amino]-~{N}-methyl-pyridine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LB4 "Create component" 2019-02-15 RCSB LB4 "Initial release" 2019-07-31 RCSB ##