data_7K1 # _chem_comp.id 7K1 _chem_comp.name "1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H31 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-03 _chem_comp.pdbx_modified_date 2017-01-06 _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 541.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7K1 _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 5M5Q _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 7K1 C1 C1 C 0 1 Y N N 29.758 -29.484 16.230 -2.248 0.714 -0.710 C1 7K1 1 7K1 C2 C2 C 0 1 Y N N 28.687 -28.518 19.826 -3.533 2.206 -3.975 C2 7K1 2 7K1 C3 C3 C 0 1 Y N N 27.678 -27.629 19.379 -4.847 2.279 -3.536 C3 7K1 3 7K1 C11 C4 C 0 1 Y N N 29.034 -28.866 15.269 -3.174 0.510 0.262 C11 7K1 4 7K1 C12 C5 C 0 1 N N N 31.416 -33.003 16.519 1.462 1.414 -0.235 C12 7K1 5 7K1 C14 C6 C 0 1 Y N N 29.225 -29.005 13.781 -2.897 -0.054 1.598 C14 7K1 6 7K1 C15 C7 C 0 1 Y N N 29.023 -30.221 13.061 -2.496 -1.395 1.731 C15 7K1 7 7K1 C16 C8 C 0 1 Y N N 29.253 -30.217 11.677 -2.239 -1.913 2.997 C16 7K1 8 7K1 C17 C9 C 0 1 Y N N 29.646 -29.043 11.008 -2.377 -1.113 4.112 C17 7K1 9 7K1 C18 C10 C 0 1 Y N N 29.796 -27.850 11.730 -2.773 0.208 3.983 C18 7K1 10 7K1 C19 C11 C 0 1 Y N N 29.617 -27.835 13.114 -3.026 0.742 2.736 C19 7K1 11 7K1 C20 C12 C 0 1 Y N N 28.534 -31.485 13.703 -2.350 -2.251 0.530 C20 7K1 12 7K1 C21 C13 C 0 1 Y N N 27.428 -31.453 14.590 -1.139 -2.893 0.272 C21 7K1 13 7K1 C22 C14 C 0 1 Y N N 26.972 -32.625 15.211 -1.009 -3.689 -0.848 C22 7K1 14 7K1 C23 C15 C 0 1 Y N N 27.579 -33.860 14.922 -2.076 -3.852 -1.712 C23 7K1 15 7K1 C24 C16 C 0 1 Y N N 28.654 -33.907 14.020 -3.279 -3.217 -1.462 C24 7K1 16 7K1 C25 C17 C 0 1 Y N N 29.128 -32.733 13.398 -3.424 -2.423 -0.342 C25 7K1 17 7K1 C26 C18 C 0 1 N N N 29.853 -29.053 9.482 -2.098 -1.680 5.480 C26 7K1 18 7K1 C28 C19 C 0 1 N N N 29.854 -34.563 17.655 1.840 3.629 0.753 C28 7K1 19 7K1 C29 C20 C 0 1 N N N 30.142 -35.564 18.802 2.556 3.866 2.088 C29 7K1 20 7K1 C30 C21 C 0 1 N N N 32.112 -36.426 17.711 4.400 2.465 1.458 C30 7K1 21 7K1 N4 N1 N 0 1 Y N N 27.448 -27.435 18.038 -5.195 1.879 -2.332 N4 7K1 22 7K1 C5 C22 C 0 1 Y N N 29.189 -29.003 17.537 -2.955 1.284 -1.854 C5 7K1 23 7K1 C6 C23 C 0 1 Y N N 28.196 -28.109 17.135 -4.308 1.388 -1.476 C6 7K1 24 7K1 N7 N2 N 0 1 Y N N 28.192 -28.033 15.791 -4.411 0.912 -0.191 N7 7K1 25 7K1 C8 C24 C 0 1 N N N 30.859 -30.504 16.054 -0.774 0.415 -0.622 C8 7K1 26 7K1 C9 C25 C 0 1 N N N 30.519 -31.808 16.833 -0.021 1.680 -0.205 C9 7K1 27 7K1 C10 C26 C 0 1 Y N N 29.493 -29.208 18.896 -2.563 1.702 -3.130 C10 7K1 28 7K1 O13 O1 O 0 1 N N N 32.439 -32.755 15.875 1.880 0.349 -0.637 O13 7K1 29 7K1 N27 N3 N 0 1 N N N 31.116 -34.278 16.939 2.325 2.361 0.186 N27 7K1 30 7K1 C31 C27 C 0 1 N N R 32.015 -35.390 16.556 3.779 2.156 0.092 C31 7K1 31 7K1 O32 O2 O 0 1 N N N 30.823 -36.728 18.287 3.968 3.758 1.891 O32 7K1 32 7K1 C33 C28 C 0 1 Y N N 31.645 -36.046 15.246 4.067 0.726 -0.285 C33 7K1 33 7K1 C34 C29 C 0 1 Y N N 30.572 -37.179 13.785 4.882 -1.044 -1.323 C34 7K1 34 7K1 C35 C30 C 0 1 Y N N 31.591 -36.463 13.154 4.042 -1.448 -0.272 C35 7K1 35 7K1 C36 C31 C 0 1 Y N N 31.809 -36.563 11.770 3.842 -2.810 -0.036 C36 7K1 36 7K1 C37 C32 C 0 1 Y N N 30.945 -37.416 11.049 4.464 -3.736 -0.826 C37 7K1 37 7K1 C38 C33 C 0 1 Y N N 29.910 -38.133 11.694 5.294 -3.338 -1.864 C38 7K1 38 7K1 C39 C34 C 0 1 Y N N 29.700 -38.029 13.088 5.506 -1.999 -2.114 C39 7K1 39 7K1 N40 N4 N 0 1 Y N N 30.670 -36.847 15.083 4.880 0.337 -1.304 N40 7K1 40 7K1 N41 N5 N 0 1 Y N N 32.229 -35.745 14.111 3.579 -0.317 0.321 N41 7K1 41 7K1 H1 H1 H 0 1 N N N 28.840 -28.668 20.885 -3.271 2.539 -4.968 H1 7K1 42 7K1 H2 H2 H 0 1 N N N 27.080 -27.096 20.103 -5.603 2.673 -4.200 H2 7K1 43 7K1 H3 H3 H 0 1 N N N 29.126 -31.131 11.115 -1.931 -2.943 3.106 H3 7K1 44 7K1 H4 H4 H 0 1 N N N 30.052 -26.938 11.212 -2.878 0.826 4.863 H4 7K1 45 7K1 H5 H5 H 0 1 N N N 29.780 -26.924 13.671 -3.334 1.773 2.642 H5 7K1 46 7K1 H6 H6 H 0 1 N N N 26.931 -30.515 14.790 -0.305 -2.766 0.946 H6 7K1 47 7K1 H7 H7 H 0 1 N N N 26.153 -32.579 15.913 -0.071 -4.187 -1.049 H7 7K1 48 7K1 H8 H8 H 0 1 N N N 27.221 -34.765 15.390 -1.969 -4.476 -2.587 H8 7K1 49 7K1 H9 H9 H 0 1 N N N 29.124 -34.854 13.800 -4.109 -3.348 -2.141 H9 7K1 50 7K1 H10 H10 H 0 1 N N N 29.942 -32.786 12.691 -4.365 -1.932 -0.145 H10 7K1 51 7K1 H11 H11 H 0 1 N N N 28.901 -28.823 8.981 -1.046 -1.531 5.727 H11 7K1 52 7K1 H12 H12 H 0 1 N N N 30.603 -28.297 9.209 -2.720 -1.173 6.218 H12 7K1 53 7K1 H13 H13 H 0 1 N N N 30.203 -30.047 9.166 -2.325 -2.746 5.485 H13 7K1 54 7K1 H14 H14 H 0 1 N N N 29.448 -33.630 18.073 0.765 3.570 0.919 H14 7K1 55 7K1 H15 H15 H 0 1 N N N 29.125 -35.001 16.958 2.061 4.447 0.067 H15 7K1 56 7K1 H16 H16 H 0 1 N N N 30.775 -35.078 19.559 2.316 4.863 2.457 H16 7K1 57 7K1 H17 H17 H 0 1 N N N 29.192 -35.873 19.262 2.230 3.121 2.813 H17 7K1 58 7K1 H18 H18 H 0 1 N N N 32.550 -37.355 17.317 4.082 1.714 2.181 H18 7K1 59 7K1 H19 H19 H 0 1 N N N 32.764 -36.019 18.498 5.487 2.454 1.376 H19 7K1 60 7K1 H20 H20 H 0 1 N N N 27.612 -27.412 15.263 -5.233 0.865 0.322 H20 7K1 61 7K1 H21 H21 H 0 1 N N N 30.969 -30.738 14.985 -0.605 -0.369 0.116 H21 7K1 62 7K1 H22 H22 H 0 1 N N N 31.803 -30.089 16.437 -0.412 0.081 -1.595 H22 7K1 63 7K1 H23 H23 H 0 1 N N N 30.601 -31.594 17.909 -0.319 1.963 0.805 H23 7K1 64 7K1 H24 H24 H 0 1 N N N 29.483 -32.088 16.593 -0.259 2.489 -0.895 H24 7K1 65 7K1 H25 H25 H 0 1 N N N 30.298 -29.857 19.209 -1.532 1.634 -3.446 H25 7K1 66 7K1 H26 H26 H 0 1 N N N 33.023 -34.968 16.430 4.196 2.825 -0.661 H26 7K1 67 7K1 H27 H27 H 0 1 N N N 32.600 -36.014 11.281 3.198 -3.131 0.769 H27 7K1 68 7K1 H28 H28 H 0 1 N N N 31.077 -37.523 9.982 4.306 -4.788 -0.641 H28 7K1 69 7K1 H29 H29 H 0 1 N N N 29.267 -38.773 11.109 5.778 -4.082 -2.479 H29 7K1 70 7K1 H30 H30 H 0 1 N N N 28.913 -38.573 13.588 6.153 -1.694 -2.923 H30 7K1 71 7K1 H31 H31 H 0 1 N N N 30.069 -37.179 15.810 5.367 0.921 -1.906 H31 7K1 72 # 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 7K1 C26 C17 SING N N 1 7K1 C17 C16 DOUB Y N 2 7K1 C17 C18 SING Y N 3 7K1 C37 C38 DOUB Y N 4 7K1 C37 C36 SING Y N 5 7K1 C16 C15 SING Y N 6 7K1 C38 C39 SING Y N 7 7K1 C18 C19 DOUB Y N 8 7K1 C36 C35 DOUB Y N 9 7K1 C15 C20 SING N N 10 7K1 C15 C14 DOUB Y N 11 7K1 C39 C34 DOUB Y N 12 7K1 C19 C14 SING Y N 13 7K1 C35 C34 SING Y N 14 7K1 C35 N41 SING Y N 15 7K1 C25 C20 DOUB Y N 16 7K1 C25 C24 SING Y N 17 7K1 C20 C21 SING Y N 18 7K1 C14 C11 SING N N 19 7K1 C34 N40 SING Y N 20 7K1 C24 C23 DOUB Y N 21 7K1 N41 C33 DOUB Y N 22 7K1 C21 C22 DOUB Y N 23 7K1 C23 C22 SING Y N 24 7K1 N40 C33 SING Y N 25 7K1 C33 C31 SING N N 26 7K1 C11 N7 SING Y N 27 7K1 C11 C1 DOUB Y N 28 7K1 N7 C6 SING Y N 29 7K1 O13 C12 DOUB N N 30 7K1 C8 C1 SING N N 31 7K1 C8 C9 SING N N 32 7K1 C1 C5 SING Y N 33 7K1 C12 C9 SING N N 34 7K1 C12 N27 SING N N 35 7K1 C31 N27 SING N N 36 7K1 C31 C30 SING N N 37 7K1 N27 C28 SING N N 38 7K1 C6 C5 DOUB Y N 39 7K1 C6 N4 SING Y N 40 7K1 C5 C10 SING Y N 41 7K1 C28 C29 SING N N 42 7K1 C30 O32 SING N N 43 7K1 N4 C3 DOUB Y N 44 7K1 O32 C29 SING N N 45 7K1 C10 C2 DOUB Y N 46 7K1 C3 C2 SING Y N 47 7K1 C2 H1 SING N N 48 7K1 C3 H2 SING N N 49 7K1 C16 H3 SING N N 50 7K1 C18 H4 SING N N 51 7K1 C19 H5 SING N N 52 7K1 C21 H6 SING N N 53 7K1 C22 H7 SING N N 54 7K1 C23 H8 SING N N 55 7K1 C24 H9 SING N N 56 7K1 C25 H10 SING N N 57 7K1 C26 H11 SING N N 58 7K1 C26 H12 SING N N 59 7K1 C26 H13 SING N N 60 7K1 C28 H14 SING N N 61 7K1 C28 H15 SING N N 62 7K1 C29 H16 SING N N 63 7K1 C29 H17 SING N N 64 7K1 C30 H18 SING N N 65 7K1 C30 H19 SING N N 66 7K1 N7 H20 SING N N 67 7K1 C8 H21 SING N N 68 7K1 C8 H22 SING N N 69 7K1 C9 H23 SING N N 70 7K1 C9 H24 SING N N 71 7K1 C10 H25 SING N N 72 7K1 C31 H26 SING N N 73 7K1 C36 H27 SING N N 74 7K1 C37 H28 SING N N 75 7K1 C38 H29 SING N N 76 7K1 C39 H30 SING N N 77 7K1 N40 H31 SING N N 78 # 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 7K1 InChI InChI 1.03 "InChI=1S/C34H31N5O2/c1-22-13-14-25(27(20-22)23-8-3-2-4-9-23)32-24(26-10-7-17-35-33(26)38-32)15-16-31(40)39-18-19-41-21-30(39)34-36-28-11-5-6-12-29(28)37-34/h2-14,17,20,30H,15-16,18-19,21H2,1H3,(H,35,38)(H,36,37)/t30-/m0/s1" 7K1 InChIKey InChI 1.03 NWWYHKMOCXEJLJ-PMERELPUSA-N 7K1 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[C@H]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7" 7K1 SMILES CACTVS 3.385 "Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[CH]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7" 7K1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOC[C@H]5c6[nH]c7ccccc7n6" 7K1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOCC5c6[nH]c7ccccc7n6" # 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 7K1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7K1 "Create component" 2016-11-03 EBI 7K1 "Initial release" 2017-01-11 RCSB #