data_7A1 # _chem_comp.id 7A1 _chem_comp.name "6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 F N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-21 _chem_comp.pdbx_modified_date 2017-10-20 _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 534.628 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7A1 _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 5LX3 _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 7A1 C21 C1 C 0 1 Y N N 17.538 -5.344 -5.029 -1.460 0.926 0.411 C21 7A1 1 7A1 C6 C2 C 0 1 Y N N 16.393 -1.425 -7.675 3.090 -0.848 0.199 C6 7A1 2 7A1 C29 C3 C 0 1 Y N N 14.185 -8.958 1.332 -9.982 0.652 0.552 C29 7A1 3 7A1 C20 C4 C 0 1 Y N N 17.153 -6.328 -4.138 -2.821 0.724 0.495 C20 7A1 4 7A1 C1 C5 C 0 1 Y N N 16.065 -2.407 -6.769 1.728 -1.051 0.283 C1 7A1 5 7A1 C30 C6 C 0 1 Y N N 13.727 -8.707 2.604 -11.276 0.174 0.665 C30 7A1 6 7A1 C17 C7 C 0 1 Y N N 15.408 -4.330 -4.866 -1.105 -1.462 0.458 C17 7A1 7 7A1 C33 C8 C 0 1 Y N N 16.157 -9.777 2.314 -9.751 -0.656 -1.435 C33 7A1 8 7A1 C16 C9 C 0 1 Y N N 16.673 -4.334 -5.404 -0.592 -0.166 0.392 C16 7A1 9 7A1 C5 C10 C 0 1 Y N N 17.689 -1.410 -8.130 3.567 0.469 0.139 C5 7A1 10 7A1 C28 C11 C 0 1 Y N N 15.435 -9.510 1.176 -9.210 0.225 -0.520 C28 7A1 11 7A1 C19 C12 C 0 1 Y N N 15.881 -6.309 -3.608 -3.329 -0.567 0.566 C19 7A1 12 7A1 C18 C13 C 0 1 Y N N 15.018 -5.305 -3.980 -2.467 -1.660 0.553 C18 7A1 13 7A1 C2 C14 C 0 1 Y N N 17.029 -3.298 -6.351 0.870 0.050 0.301 C2 7A1 14 7A1 C31 C15 C 0 1 Y N N 14.524 -9.007 3.687 -11.755 -0.716 -0.290 C31 7A1 15 7A1 C4 C16 C 0 1 Y N N 18.606 -2.332 -7.686 2.644 1.530 0.168 C4 7A1 16 7A1 C7 C17 C 0 1 N N N 18.116 -0.391 -9.091 5.012 0.737 0.049 C7 7A1 17 7A1 C24 C18 C 0 1 N N N 16.179 -8.179 -2.016 -5.554 0.061 0.007 C24 7A1 18 7A1 C37 C19 C 0 1 N N N 17.486 -0.422 -15.524 12.241 -1.372 -0.902 C37 7A1 19 7A1 C36 C20 C 0 1 N N N 18.265 0.726 -14.934 11.812 -1.899 0.471 C36 7A1 20 7A1 C38 C21 C 0 1 N N N 16.787 -1.176 -14.422 11.380 -0.159 -1.265 C38 7A1 21 7A1 C35 C22 C 0 1 N N N 17.331 1.655 -14.201 10.324 -2.253 0.434 C35 7A1 22 7A1 C39 C23 C 0 1 N N N 15.868 -0.242 -13.669 9.905 -0.563 -1.252 C39 7A1 23 7A1 C15 C24 C 0 1 N N N 22.144 -2.824 -7.762 2.906 5.273 0.155 C15 7A1 24 7A1 C27 C25 C 0 1 N N N 15.996 -9.805 -0.181 -7.796 0.719 -0.684 C27 7A1 25 7A1 C14 C26 C 0 1 N N N 20.724 -3.332 -7.791 2.152 3.945 0.257 C14 7A1 26 7A1 C10 C27 C 0 1 N N N 17.414 1.120 -10.841 7.330 -0.012 0.046 C10 7A1 27 7A1 C11 C28 C 0 1 N N N 17.697 0.383 -12.129 8.102 -1.327 0.172 C11 7A1 28 7A1 N32 N1 N 0 1 Y N N 15.741 -9.544 3.563 -10.985 -1.104 -1.296 N32 7A1 29 7A1 N3 N2 N 0 1 Y N N 18.292 -3.279 -6.792 1.346 1.288 0.239 N3 7A1 30 7A1 N34 N3 N 0 1 N N N 14.016 -8.739 4.964 -13.052 -1.204 -0.188 N34 7A1 31 7A1 N22 N4 N 0 1 N N N 15.401 -7.277 -2.709 -4.710 -0.769 0.651 N22 7A1 32 7A1 N13 N5 N 0 1 N N N 19.900 -2.221 -8.210 3.097 2.835 0.110 N13 7A1 33 7A1 N8 N6 N 0 1 N N N 17.094 0.182 -9.798 5.893 -0.279 0.135 N8 7A1 34 7A1 N25 N7 N 0 1 N N N 15.403 -8.969 -1.196 -6.879 -0.184 0.016 N25 7A1 35 7A1 N12 N8 N 0 1 N N N 16.706 0.852 -13.125 9.544 -1.059 0.082 N12 7A1 36 7A1 O9 O1 O 0 1 N N N 19.301 -0.110 -9.197 5.411 1.876 -0.104 O9 7A1 37 7A1 O26 O2 O 0 1 N N N 17.393 -8.287 -2.104 -5.119 1.032 -0.583 O26 7A1 38 7A1 F23 F1 F 0 1 N N N 13.769 -5.282 -3.484 -2.964 -2.914 0.617 F23 7A1 39 7A1 H1 H1 H 0 1 N N N 18.536 -5.365 -5.441 -1.065 1.930 0.356 H1 7A1 40 7A1 H2 H2 H 0 1 N N N 15.666 -0.701 -8.012 3.773 -1.684 0.184 H2 7A1 41 7A1 H3 H3 H 0 1 N N N 13.575 -8.726 0.472 -9.584 1.344 1.279 H3 7A1 42 7A1 H4 H4 H 0 1 N N N 17.846 -7.108 -3.858 -3.492 1.569 0.506 H4 7A1 43 7A1 H5 H5 H 0 1 N N N 15.057 -2.479 -6.388 1.329 -2.054 0.335 H5 7A1 44 7A1 H6 H6 H 0 1 N N N 12.748 -8.277 2.753 -11.906 0.489 1.485 H6 7A1 45 7A1 H7 H7 H 0 1 N N N 14.713 -3.551 -5.143 -0.435 -2.310 0.448 H7 7A1 46 7A1 H8 H8 H 0 1 N N N 17.139 -10.210 2.190 -9.153 -0.994 -2.268 H8 7A1 47 7A1 H9 H9 H 0 1 N N N 16.740 -0.033 -16.232 13.290 -1.078 -0.868 H9 7A1 48 7A1 H10 H10 H 0 1 N N N 18.174 -1.099 -16.052 12.104 -2.153 -1.650 H10 7A1 49 7A1 H11 H11 H 0 1 N N N 19.016 0.335 -14.232 12.392 -2.788 0.717 H11 7A1 50 7A1 H12 H12 H 0 1 N N N 18.770 1.278 -15.741 11.985 -1.131 1.225 H12 7A1 51 7A1 H13 H13 H 0 1 N N N 16.198 -1.997 -14.857 11.547 0.636 -0.538 H13 7A1 52 7A1 H14 H14 H 0 1 N N N 17.536 -1.589 -13.730 11.652 0.194 -2.260 H14 7A1 53 7A1 H15 H15 H 0 1 N N N 17.892 2.498 -13.771 10.154 -3.030 -0.311 H15 7A1 54 7A1 H16 H16 H 0 1 N N N 16.561 2.039 -14.886 10.012 -2.615 1.414 H16 7A1 55 7A1 H17 H17 H 0 1 N N N 15.108 0.168 -14.350 9.289 0.302 -1.497 H17 7A1 56 7A1 H18 H18 H 0 1 N N N 15.373 -0.781 -12.848 9.737 -1.349 -1.989 H18 7A1 57 7A1 H19 H19 H 0 1 N N N 22.818 -3.635 -7.447 3.656 5.326 0.944 H19 7A1 58 7A1 H20 H20 H 0 1 N N N 22.430 -2.479 -8.766 3.396 5.339 -0.817 H20 7A1 59 7A1 H21 H21 H 0 1 N N N 22.220 -1.988 -7.051 2.203 6.099 0.264 H21 7A1 60 7A1 H22 H22 H 0 1 N N N 15.799 -10.859 -0.427 -7.541 0.746 -1.743 H22 7A1 61 7A1 H23 H23 H 0 1 N N N 17.082 -9.629 -0.164 -7.710 1.721 -0.264 H23 7A1 62 7A1 H24 H24 H 0 1 N N N 20.422 -3.673 -6.790 1.663 3.879 1.229 H24 7A1 63 7A1 H25 H25 H 0 1 N N N 20.632 -4.164 -8.505 1.403 3.891 -0.532 H25 7A1 64 7A1 H26 H26 H 0 1 N N N 18.303 1.699 -10.550 7.626 0.661 0.850 H26 7A1 65 7A1 H27 H27 H 0 1 N N N 16.564 1.802 -10.991 7.555 0.450 -0.916 H27 7A1 66 7A1 H28 H28 H 0 1 N N N 17.593 -0.701 -11.974 7.878 -1.789 1.134 H28 7A1 67 7A1 H29 H29 H 0 1 N N N 18.716 0.607 -12.476 7.807 -2.001 -0.632 H29 7A1 68 7A1 H30 H30 H 0 1 N N N 14.688 -9.008 5.654 -13.620 -0.923 0.547 H30 7A1 69 7A1 H31 H31 H 0 1 N N N 13.826 -7.761 5.048 -13.390 -1.825 -0.852 H31 7A1 70 7A1 H32 H32 H 0 1 N N N 14.413 -7.314 -2.560 -5.061 -1.507 1.173 H32 7A1 71 7A1 H33 H33 H 0 1 N N N 20.312 -1.368 -7.888 4.040 3.015 -0.028 H33 7A1 72 7A1 H34 H34 H 0 1 N N N 16.142 -0.047 -9.593 5.575 -1.188 0.257 H34 7A1 73 7A1 H35 H35 H 0 1 N N N 14.409 -8.963 -1.307 -7.226 -0.958 0.487 H35 7A1 74 # 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 7A1 C37 C36 SING N N 1 7A1 C37 C38 SING N N 2 7A1 C36 C35 SING N N 3 7A1 C38 C39 SING N N 4 7A1 C35 N12 SING N N 5 7A1 C39 N12 SING N N 6 7A1 N12 C11 SING N N 7 7A1 C11 C10 SING N N 8 7A1 C10 N8 SING N N 9 7A1 N8 C7 SING N N 10 7A1 O9 C7 DOUB N N 11 7A1 C7 C5 SING N N 12 7A1 N13 C14 SING N N 13 7A1 N13 C4 SING N N 14 7A1 C5 C4 DOUB Y N 15 7A1 C5 C6 SING Y N 16 7A1 C14 C15 SING N N 17 7A1 C4 N3 SING Y N 18 7A1 C6 C1 DOUB Y N 19 7A1 N3 C2 DOUB Y N 20 7A1 C1 C2 SING Y N 21 7A1 C2 C16 SING N N 22 7A1 C16 C21 DOUB Y N 23 7A1 C16 C17 SING Y N 24 7A1 C21 C20 SING Y N 25 7A1 C17 C18 DOUB Y N 26 7A1 C20 C19 DOUB Y N 27 7A1 C18 C19 SING Y N 28 7A1 C18 F23 SING N N 29 7A1 C19 N22 SING N N 30 7A1 N22 C24 SING N N 31 7A1 O26 C24 DOUB N N 32 7A1 C24 N25 SING N N 33 7A1 N25 C27 SING N N 34 7A1 C27 C28 SING N N 35 7A1 C28 C29 DOUB Y N 36 7A1 C28 C33 SING Y N 37 7A1 C29 C30 SING Y N 38 7A1 C33 N32 DOUB Y N 39 7A1 C30 C31 DOUB Y N 40 7A1 N32 C31 SING Y N 41 7A1 C31 N34 SING N N 42 7A1 C21 H1 SING N N 43 7A1 C6 H2 SING N N 44 7A1 C29 H3 SING N N 45 7A1 C20 H4 SING N N 46 7A1 C1 H5 SING N N 47 7A1 C30 H6 SING N N 48 7A1 C17 H7 SING N N 49 7A1 C33 H8 SING N N 50 7A1 C37 H9 SING N N 51 7A1 C37 H10 SING N N 52 7A1 C36 H11 SING N N 53 7A1 C36 H12 SING N N 54 7A1 C38 H13 SING N N 55 7A1 C38 H14 SING N N 56 7A1 C35 H15 SING N N 57 7A1 C35 H16 SING N N 58 7A1 C39 H17 SING N N 59 7A1 C39 H18 SING N N 60 7A1 C15 H19 SING N N 61 7A1 C15 H20 SING N N 62 7A1 C15 H21 SING N N 63 7A1 C27 H22 SING N N 64 7A1 C27 H23 SING N N 65 7A1 C14 H24 SING N N 66 7A1 C14 H25 SING N N 67 7A1 C10 H26 SING N N 68 7A1 C10 H27 SING N N 69 7A1 C11 H28 SING N N 70 7A1 C11 H29 SING N N 71 7A1 N34 H30 SING N N 72 7A1 N34 H31 SING N N 73 7A1 N22 H32 SING N N 74 7A1 N13 H33 SING N N 75 7A1 N8 H34 SING N N 76 7A1 N25 H35 SING N N 77 # 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 7A1 InChI InChI 1.03 "InChI=1S/C28H35FN8O2/c1-2-31-26-21(27(38)32-12-15-37-13-4-3-5-14-37)8-10-23(35-26)20-7-9-24(22(29)16-20)36-28(39)34-18-19-6-11-25(30)33-17-19/h6-11,16-17H,2-5,12-15,18H2,1H3,(H2,30,33)(H,31,35)(H,32,38)(H2,34,36,39)" 7A1 InChIKey InChI 1.03 JXVZQJNZEWWAKF-UHFFFAOYSA-N 7A1 SMILES_CANONICAL CACTVS 3.385 "CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)nc4)c(F)c3" 7A1 SMILES CACTVS 3.385 "CCNc1nc(ccc1C(=O)NCCN2CCCCC2)c3ccc(NC(=O)NCc4ccc(N)nc4)c(F)c3" 7A1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc(nc3)N)C(=O)NCCN4CCCCC4" 7A1 SMILES "OpenEye OEToolkits" 2.0.5 "CCNc1c(ccc(n1)c2ccc(c(c2)F)NC(=O)NCc3ccc(nc3)N)C(=O)NCCN4CCCCC4" # 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 7A1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-[4-[(6-azanylpyridin-3-yl)methylcarbamoylamino]-3-fluoranyl-phenyl]-2-(ethylamino)-~{N}-(2-piperidin-1-ylethyl)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 7A1 "Create component" 2016-09-21 EBI 7A1 "Initial release" 2017-10-25 RCSB #