data_F7J # _chem_comp.id F7J _chem_comp.name "3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-08 _chem_comp.pdbx_modified_date 2018-08-31 _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 468.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7J _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 6CN6 _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 F7J N3 N1 N 0 1 N N N 1.512 28.611 11.885 -3.385 0.045 -0.629 N3 F7J 1 F7J C4 C1 C 0 1 Y N N 0.684 29.785 9.937 -2.816 -2.306 -0.697 C4 F7J 2 F7J N2 N2 N 0 1 N N N -3.748 33.408 15.677 4.670 0.730 0.757 N2 F7J 3 F7J C7 C2 C 0 1 Y N N -1.385 30.894 11.484 -0.161 -1.683 -0.187 C7 F7J 4 F7J C6 C3 C 0 1 Y N N -1.256 31.126 10.087 -0.555 -3.023 -0.349 C6 F7J 5 F7J C9 C4 C 0 1 Y N N -3.063 32.286 10.816 1.657 -3.000 0.050 C9 F7J 6 F7J C13 C5 C 0 1 N N N -2.401 32.812 15.569 3.780 0.530 1.909 C13 F7J 7 F7J C20 C6 C 0 1 N N N -6.403 37.405 16.415 9.047 1.900 -0.976 C20 F7J 8 F7J C21 C7 C 0 1 N N N -5.536 36.511 15.537 8.384 1.114 0.183 C21 F7J 9 F7J C8 C8 C 0 1 Y N N -2.517 31.670 11.926 1.281 -1.712 0.071 C8 F7J 10 F7J C18 C9 C 0 1 N N N -5.485 35.651 17.846 6.629 2.403 -0.918 C18 F7J 11 F7J C16 C10 C 0 1 N N N -3.911 34.713 16.149 6.003 0.828 0.928 C16 F7J 12 F7J C19 C11 C 0 1 N N N -5.972 37.101 17.848 7.992 2.954 -1.370 C19 F7J 13 F7J C26 C12 C 0 1 Y N N 5.553 26.328 13.912 -7.447 3.035 -0.195 C26 F7J 14 F7J C1 C13 C 0 1 N N N -0.647 29.616 13.521 -0.690 0.778 -0.115 C1 F7J 15 F7J C2 C14 C 0 1 Y N N -0.480 30.010 12.098 -1.107 -0.660 -0.288 C2 F7J 16 F7J C3 C15 C 0 1 Y N N 0.544 29.492 11.316 -2.429 -0.976 -0.537 C3 F7J 17 F7J C5 C16 C 0 1 Y N N -0.229 30.587 9.301 -1.890 -3.320 -0.604 C5 F7J 18 F7J N1 N3 N 0 1 Y N N -2.310 31.940 9.681 0.575 -3.799 -0.198 N1 F7J 19 F7J C10 C17 C 0 1 N N N -2.473 32.468 8.333 0.611 -5.260 -0.290 C10 F7J 20 F7J C11 C18 C 0 1 N N N -2.985 31.854 13.322 2.172 -0.521 0.312 C11 F7J 21 F7J C12 C19 C 0 1 N N N -1.951 32.669 14.109 2.901 -0.697 1.646 C12 F7J 22 F7J C14 C20 C 0 1 N N N -4.770 32.728 14.868 4.079 0.815 -0.586 C14 F7J 23 F7J C15 C21 C 0 1 N N N -4.330 32.593 13.400 3.196 -0.416 -0.815 C15 F7J 24 F7J O1 O1 O 0 1 N N N -2.931 35.381 16.466 6.479 0.751 2.041 O1 F7J 25 F7J C17 C22 C 0 1 N N N -5.315 35.244 16.371 6.903 1.033 -0.264 C17 F7J 26 F7J C22 C23 C 0 1 N N N 2.818 29.032 12.070 -4.641 -0.167 -0.188 C22 F7J 27 F7J O2 O2 O 0 1 N N N 3.199 30.144 11.715 -4.969 -1.268 0.207 O2 F7J 28 F7J C23 C24 C 0 1 Y N N 3.733 28.053 12.710 -5.619 0.942 -0.184 C23 F7J 29 F7J C24 C25 C 0 1 Y N N 3.314 27.208 13.733 -5.243 2.209 -0.637 C24 F7J 30 F7J C25 C26 C 0 1 Y N N 4.223 26.331 14.313 -6.155 3.245 -0.635 C25 F7J 31 F7J C27 C27 C 0 1 Y N N 5.965 27.201 12.907 -7.838 1.772 0.255 C27 F7J 32 F7J C28 C28 C 0 1 Y N N 5.058 28.054 12.286 -6.920 0.723 0.261 C28 F7J 33 F7J C29 C29 C 0 1 N N N 7.334 27.254 12.522 -9.178 1.555 0.711 C29 F7J 34 F7J N4 N4 N 0 1 N N N 8.444 27.316 12.204 -10.241 1.384 1.073 N4 F7J 35 F7J H28 H1 H 0 1 N N N 1.246 27.685 12.151 -3.141 0.904 -1.006 H28 F7J 36 F7J H4 H2 H 0 1 N N N 1.515 29.374 9.383 -3.851 -2.542 -0.891 H4 F7J 37 F7J H6 H3 H 0 1 N N N -3.930 32.930 10.820 2.666 -3.354 0.207 H6 F7J 38 F7J H14 H4 H 0 1 N N N -2.415 31.816 16.035 4.376 0.367 2.807 H14 F7J 39 F7J H13 H5 H 0 1 N N N -1.684 33.456 16.100 3.151 1.410 2.042 H13 F7J 40 F7J H25 H6 H 0 1 N N N -6.229 38.465 16.177 9.961 2.385 -0.633 H25 F7J 41 F7J H24 H7 H 0 1 N N N -7.468 37.168 16.274 9.258 1.239 -1.816 H24 F7J 42 F7J H26 H8 H 0 1 N N N -4.577 37.000 15.313 8.816 0.117 0.270 H26 F7J 43 F7J H27 H9 H 0 1 N N N -6.054 36.271 14.597 8.474 1.660 1.122 H27 F7J 44 F7J H20 H10 H 0 1 N N N -6.226 35.002 18.336 6.175 3.078 -0.193 H20 F7J 45 F7J H21 H11 H 0 1 N N N -4.523 35.573 18.374 5.970 2.282 -1.778 H21 F7J 46 F7J H23 H12 H 0 1 N N N -5.159 37.776 18.154 8.200 3.898 -0.865 H23 F7J 47 F7J H22 H13 H 0 1 N N N -6.823 37.217 18.535 7.996 3.100 -2.450 H22 F7J 48 F7J H31 H14 H 0 1 N N N 6.261 25.656 14.374 -8.156 3.850 -0.196 H31 F7J 49 F7J H3 H15 H 0 1 N N N -0.087 30.312 14.163 -0.290 1.156 -1.056 H3 F7J 50 F7J H2 H16 H 0 1 N N N -1.714 29.649 13.788 -1.554 1.374 0.178 H2 F7J 51 F7J H1 H17 H 0 1 N N N -0.265 28.595 13.666 0.076 0.844 0.658 H1 F7J 52 F7J H5 H18 H 0 1 N N N -0.159 30.793 8.243 -2.200 -4.347 -0.730 H5 F7J 53 F7J H9 H19 H 0 1 N N N -3.387 33.078 8.286 0.801 -5.555 -1.322 H9 F7J 54 F7J H8 H20 H 0 1 N N N -1.603 33.090 8.075 1.405 -5.646 0.350 H8 F7J 55 F7J H7 H21 H 0 1 N N N -2.552 31.634 7.620 -0.347 -5.669 0.034 H7 F7J 56 F7J H10 H22 H 0 1 N N N -3.096 30.870 13.801 1.568 0.386 0.339 H10 F7J 57 F7J H12 H23 H 0 1 N N N -0.979 32.155 14.075 3.526 -1.589 1.605 H12 F7J 58 F7J H11 H24 H 0 1 N N N -1.853 33.667 13.658 2.171 -0.800 2.449 H11 F7J 59 F7J H15 H25 H 0 1 N N N -5.703 33.309 14.909 3.474 1.718 -0.662 H15 F7J 60 F7J H16 H26 H 0 1 N N N -4.944 31.724 15.283 4.872 0.843 -1.333 H16 F7J 61 F7J H18 H27 H 0 1 N N N -4.222 33.595 12.958 3.814 -1.313 -0.830 H18 F7J 62 F7J H17 H28 H 0 1 N N N -5.090 32.026 12.842 2.678 -0.314 -1.769 H17 F7J 63 F7J H19 H29 H 0 1 N N N -6.059 34.480 16.103 6.766 0.228 -0.987 H19 F7J 64 F7J H29 H30 H 0 1 N N N 2.290 27.233 14.074 -4.236 2.378 -0.990 H29 F7J 65 F7J H30 H31 H 0 1 N N N 3.893 25.647 15.081 -5.857 4.225 -0.978 H30 F7J 66 F7J H32 H32 H 0 1 N N N 5.378 28.707 11.487 -7.216 -0.255 0.612 H32 F7J 67 # 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 F7J C10 N1 SING N N 1 F7J C5 C4 DOUB Y N 2 F7J C5 C6 SING Y N 3 F7J N1 C6 SING Y N 4 F7J N1 C9 SING Y N 5 F7J C4 C3 SING Y N 6 F7J C6 C7 DOUB Y N 7 F7J C9 C8 DOUB Y N 8 F7J C3 N3 SING N N 9 F7J C3 C2 DOUB Y N 10 F7J C7 C8 SING Y N 11 F7J C7 C2 SING Y N 12 F7J O2 C22 DOUB N N 13 F7J N3 C22 SING N N 14 F7J C8 C11 SING N N 15 F7J C22 C23 SING N N 16 F7J C2 C1 SING N N 17 F7J N4 C29 TRIP N N 18 F7J C28 C23 DOUB Y N 19 F7J C28 C27 SING Y N 20 F7J C29 C27 SING N N 21 F7J C23 C24 SING Y N 22 F7J C27 C26 DOUB Y N 23 F7J C11 C15 SING N N 24 F7J C11 C12 SING N N 25 F7J C15 C14 SING N N 26 F7J C24 C25 DOUB Y N 27 F7J C26 C25 SING Y N 28 F7J C12 C13 SING N N 29 F7J C14 N2 SING N N 30 F7J C21 C17 SING N N 31 F7J C21 C20 SING N N 32 F7J C13 N2 SING N N 33 F7J N2 C16 SING N N 34 F7J C16 C17 SING N N 35 F7J C16 O1 DOUB N N 36 F7J C17 C18 SING N N 37 F7J C20 C19 SING N N 38 F7J C18 C19 SING N N 39 F7J N3 H28 SING N N 40 F7J C4 H4 SING N N 41 F7J C9 H6 SING N N 42 F7J C13 H14 SING N N 43 F7J C13 H13 SING N N 44 F7J C20 H25 SING N N 45 F7J C20 H24 SING N N 46 F7J C21 H26 SING N N 47 F7J C21 H27 SING N N 48 F7J C18 H20 SING N N 49 F7J C18 H21 SING N N 50 F7J C19 H23 SING N N 51 F7J C19 H22 SING N N 52 F7J C26 H31 SING N N 53 F7J C1 H3 SING N N 54 F7J C1 H2 SING N N 55 F7J C1 H1 SING N N 56 F7J C5 H5 SING N N 57 F7J C10 H9 SING N N 58 F7J C10 H8 SING N N 59 F7J C10 H7 SING N N 60 F7J C11 H10 SING N N 61 F7J C12 H12 SING N N 62 F7J C12 H11 SING N N 63 F7J C14 H15 SING N N 64 F7J C14 H16 SING N N 65 F7J C15 H18 SING N N 66 F7J C15 H17 SING N N 67 F7J C17 H19 SING N N 68 F7J C24 H29 SING N N 69 F7J C25 H30 SING N N 70 F7J C28 H32 SING N N 71 # 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 F7J SMILES ACDLabs 12.01 "N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C" F7J InChI InChI 1.03 "InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)" F7J InChIKey InChI 1.03 HQKLWNNRWVVUSC-UHFFFAOYSA-N F7J SMILES_CANONICAL CACTVS 3.385 "Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14" F7J SMILES CACTVS 3.385 "Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14" F7J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N" F7J SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N" # 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 F7J "SYSTEMATIC NAME" ACDLabs 12.01 "3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide" F7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-cyano-~{N}-[3-(1-cyclopentylcarbonylpiperidin-4-yl)-1,4-dimethyl-indol-5-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 F7J "Create component" 2018-03-08 RCSB F7J "Initial release" 2018-09-05 RCSB #