data_7GS # _chem_comp.id 7GS _chem_comp.name "{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H31 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 2016-10-24 _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 566.629 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GS _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 5TQ8 _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 7GS C4 C1 C 0 1 Y N N 3.917 4.517 9.601 8.912 0.035 1.699 C4 7GS 1 7GS C5 C2 C 0 1 Y N N 2.806 4.702 8.837 9.821 -0.276 0.698 C5 7GS 2 7GS C7 C3 C 0 1 Y N N 1.912 3.658 8.714 9.370 -0.619 -0.572 C7 7GS 3 7GS C10 C4 C 0 1 Y N N 3.226 2.261 10.165 7.102 -0.332 0.165 C10 7GS 4 7GS C13 C5 C 0 1 Y N N 4.665 -1.183 10.696 3.546 0.818 -0.164 C13 7GS 5 7GS C15 C6 C 0 1 Y N N 3.572 -2.997 12.326 1.584 -0.658 -0.980 C15 7GS 6 7GS C20 C7 C 0 1 Y N N 2.442 0.383 11.710 5.075 -1.527 -0.590 C20 7GS 7 7GS C21 C8 C 0 1 Y N N 4.362 -4.189 12.117 0.428 0.246 -0.914 C21 7GS 8 7GS C24 C9 C 0 1 N N N 7.046 -6.313 10.999 -3.092 1.229 -1.255 C24 7GS 9 7GS C26 C10 C 0 1 N N N 5.939 -8.354 11.990 -2.587 3.678 -0.885 C26 7GS 10 7GS C28 C11 C 0 1 Y N N 4.903 -6.233 12.343 -0.779 2.013 -0.598 C28 7GS 11 7GS C1 C12 C 0 1 N N N 5.054 3.295 12.648 6.025 -0.956 3.133 C1 7GS 12 7GS C2 C13 C 0 1 N N N 5.395 3.186 11.161 6.573 0.338 2.529 C2 7GS 13 7GS C3 C14 C 0 1 Y N N 4.139 3.320 10.272 7.558 0.006 1.438 C3 7GS 14 7GS O6 O1 O 0 1 N N N 2.562 5.854 8.107 11.155 -0.247 0.959 O6 7GS 15 7GS F8 F1 F 0 1 N N N 0.846 3.870 7.935 10.257 -0.922 -1.544 F8 7GS 16 7GS C9 C15 C 0 1 Y N N 2.096 2.418 9.373 8.015 -0.650 -0.839 C9 7GS 17 7GS C11 C16 C 0 1 Y N N 3.351 0.881 10.758 5.646 -0.364 -0.118 C11 7GS 18 7GS C12 C17 C 0 1 Y N N 4.404 0.128 10.288 4.879 0.797 0.085 C12 7GS 19 7GS C14 C18 C 0 1 Y N N 3.735 -1.671 11.684 2.902 -0.340 -0.636 C14 7GS 20 7GS N16 N1 N 0 1 Y N N 2.521 -2.949 13.068 1.568 -1.950 -1.375 N16 7GS 21 7GS N17 N2 N 0 1 Y N N 1.977 -1.712 13.030 2.859 -2.484 -1.305 N17 7GS 22 7GS C19 C19 C 0 1 Y N N 2.685 -0.929 12.140 3.692 -1.559 -0.859 C19 7GS 23 7GS N22 N3 N 0 1 Y N N 5.452 -4.341 11.449 -0.863 -0.078 -1.240 N22 7GS 24 7GS C23 C20 C 0 1 Y N N 5.842 -5.633 11.604 -1.611 1.042 -1.041 C23 7GS 25 7GS N25 N4 N 0 1 N N N 7.170 -7.653 11.685 -3.462 2.520 -0.648 N25 7GS 26 7GS C27 C21 C 0 1 N N N 4.894 -7.672 12.789 -1.219 3.413 -0.244 C27 7GS 27 7GS N29 N5 N 0 1 Y N N 3.997 -5.339 12.680 0.452 1.507 -0.526 N29 7GS 28 7GS C31 C22 C 0 1 N N N 8.364 -8.160 12.041 -4.574 2.637 0.106 C31 7GS 29 7GS O32 O2 O 0 1 N N N 8.429 -9.202 12.661 -4.800 3.673 0.700 O32 7GS 30 7GS C33 C23 C 0 1 Y N N 9.662 -7.645 11.743 -5.518 1.504 0.209 C33 7GS 31 7GS C34 C24 C 0 1 Y N N 9.894 -7.253 10.417 -6.581 1.563 1.111 C34 7GS 32 7GS N35 N6 N 0 1 Y N N 11.070 -6.793 10.032 -7.424 0.551 1.204 N35 7GS 33 7GS C36 C25 C 0 1 Y N N 12.111 -6.728 10.898 -7.260 -0.521 0.438 C36 7GS 34 7GS C37 C26 C 0 1 Y N N 11.855 -7.169 12.223 -6.195 -0.579 -0.466 C37 7GS 35 7GS N38 N7 N 0 1 Y N N 10.674 -7.627 12.597 -5.358 0.430 -0.562 N38 7GS 36 7GS N39 N8 N 0 1 N N N 13.344 -6.245 10.462 -8.144 -1.582 0.535 N39 7GS 37 7GS C40 C27 C 0 1 N N N 13.644 -6.305 8.990 -8.739 -1.892 -0.771 C40 7GS 38 7GS C41 C28 C 0 1 N N N 14.717 -5.316 8.520 -9.595 -3.156 -0.656 C41 7GS 39 7GS C42 C29 C 0 1 N N N 15.664 -4.883 9.677 -10.694 -2.928 0.386 C42 7GS 40 7GS C43 C30 C 0 1 N N N 15.826 -6.078 10.646 -10.050 -2.559 1.725 C43 7GS 41 7GS C44 C31 C 0 1 N N N 14.482 -6.152 11.387 -9.180 -1.313 1.540 C44 7GS 42 7GS H1 H1 H 0 1 N N N 4.640 5.315 9.688 9.265 0.297 2.686 H1 7GS 43 7GS H2 H2 H 0 1 N N N 5.483 -1.773 10.309 2.979 1.722 0.004 H2 7GS 44 7GS H3 H3 H 0 1 N N N 1.616 0.970 12.083 5.681 -2.408 -0.744 H3 7GS 45 7GS H4 H4 H 0 1 N N N 6.901 -6.452 9.917 -3.314 1.243 -2.322 H4 7GS 46 7GS H5 H5 H 0 1 N N N 7.950 -5.711 11.174 -3.642 0.421 -0.772 H5 7GS 47 7GS H6 H6 H 0 1 N N N 5.480 -8.629 11.029 -2.464 3.832 -1.957 H6 7GS 48 7GS H7 H7 H 0 1 N N N 6.217 -9.267 12.538 -3.033 4.567 -0.438 H7 7GS 49 7GS H8 H8 H 0 1 N N N 5.973 3.195 13.244 5.559 -1.554 2.349 H8 7GS 50 7GS H9 H9 H 0 1 N N N 4.593 4.274 12.848 6.841 -1.520 3.584 H9 7GS 51 7GS H10 H10 H 0 1 N N N 4.350 2.495 12.922 5.284 -0.716 3.895 H10 7GS 52 7GS H11 H11 H 0 1 N N N 5.861 2.207 10.974 5.751 0.920 2.111 H11 7GS 53 7GS H12 H12 H 0 1 N N N 6.103 3.986 10.899 7.071 0.919 3.305 H12 7GS 54 7GS H13 H13 H 0 1 N N N 3.246 6.490 8.280 11.513 -1.088 1.274 H13 7GS 55 7GS H14 H14 H 0 1 N N N 1.379 1.618 9.263 7.665 -0.917 -1.825 H14 7GS 56 7GS H15 H15 H 0 1 N N N 5.066 0.576 9.562 5.363 1.692 0.447 H15 7GS 57 7GS H16 H16 H 0 1 N N N 2.159 -3.717 13.597 0.779 -2.435 -1.665 H16 7GS 58 7GS H17 H17 H 0 1 N N N 5.924 -3.639 10.916 -1.182 -0.939 -1.554 H17 7GS 59 7GS H18 H18 H 0 1 N N N 3.910 -8.125 12.598 -0.491 4.129 -0.626 H18 7GS 60 7GS H19 H19 H 0 1 N N N 5.127 -7.741 13.862 -1.297 3.512 0.839 H19 7GS 61 7GS H21 H21 H 0 1 N N N 9.094 -7.329 9.696 -6.713 2.435 1.734 H21 7GS 62 7GS H22 H22 H 0 1 N N N 12.653 -7.129 12.950 -6.062 -1.452 -1.089 H22 7GS 63 7GS H23 H23 H 0 1 N N N 12.715 -6.091 8.441 -9.364 -1.059 -1.093 H23 7GS 64 7GS H24 H24 H 0 1 N N N 13.986 -7.323 8.750 -7.947 -2.056 -1.502 H24 7GS 65 7GS H25 H25 H 0 1 N N N 15.317 -5.793 7.731 -10.050 -3.377 -1.622 H25 7GS 66 7GS H26 H26 H 0 1 N N N 14.221 -4.422 8.114 -8.969 -3.993 -0.347 H26 7GS 67 7GS H27 H27 H 0 1 N N N 16.645 -4.600 9.268 -11.344 -2.117 0.058 H27 7GS 68 7GS H28 H28 H 0 1 N N N 15.229 -4.026 10.213 -11.280 -3.840 0.502 H28 7GS 69 7GS H29 H29 H 0 1 N N N 16.016 -7.008 10.090 -10.828 -2.355 2.459 H29 7GS 70 7GS H30 H30 H 0 1 N N N 16.650 -5.898 11.352 -9.431 -3.387 2.071 H30 7GS 71 7GS H31 H31 H 0 1 N N N 14.366 -5.247 12.002 -8.708 -1.056 2.489 H31 7GS 72 7GS H32 H32 H 0 1 N N N 14.484 -7.039 12.037 -9.803 -0.482 1.207 H32 7GS 73 # 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 7GS F8 C7 SING N N 1 7GS O6 C5 SING N N 2 7GS C41 C40 SING N N 3 7GS C41 C42 SING N N 4 7GS C7 C5 DOUB Y N 5 7GS C7 C9 SING Y N 6 7GS C5 C4 SING Y N 7 7GS C40 N39 SING N N 8 7GS C9 C10 DOUB Y N 9 7GS C4 C3 DOUB Y N 10 7GS C42 C43 SING N N 11 7GS N35 C34 DOUB Y N 12 7GS N35 C36 SING Y N 13 7GS C10 C3 SING Y N 14 7GS C10 C11 SING N N 15 7GS C3 C2 SING N N 16 7GS C12 C13 DOUB Y N 17 7GS C12 C11 SING Y N 18 7GS C34 C33 SING Y N 19 7GS N39 C36 SING N N 20 7GS N39 C44 SING N N 21 7GS C43 C44 SING N N 22 7GS C13 C14 SING Y N 23 7GS C11 C20 DOUB Y N 24 7GS C36 C37 DOUB Y N 25 7GS C24 C23 SING N N 26 7GS C24 N25 SING N N 27 7GS C2 C1 SING N N 28 7GS N22 C23 SING Y N 29 7GS N22 C21 SING Y N 30 7GS C23 C28 DOUB Y N 31 7GS C14 C19 SING Y N 32 7GS C14 C15 DOUB Y N 33 7GS N25 C26 SING N N 34 7GS N25 C31 SING N N 35 7GS C20 C19 SING Y N 36 7GS C33 C31 SING N N 37 7GS C33 N38 DOUB Y N 38 7GS C26 C27 SING N N 39 7GS C31 O32 DOUB N N 40 7GS C21 C15 SING N N 41 7GS C21 N29 DOUB Y N 42 7GS C19 N17 DOUB Y N 43 7GS C37 N38 SING Y N 44 7GS C15 N16 SING Y N 45 7GS C28 N29 SING Y N 46 7GS C28 C27 SING N N 47 7GS N17 N16 SING Y N 48 7GS C4 H1 SING N N 49 7GS C13 H2 SING N N 50 7GS C20 H3 SING N N 51 7GS C24 H4 SING N N 52 7GS C24 H5 SING N N 53 7GS C26 H6 SING N N 54 7GS C26 H7 SING N N 55 7GS C1 H8 SING N N 56 7GS C1 H9 SING N N 57 7GS C1 H10 SING N N 58 7GS C2 H11 SING N N 59 7GS C2 H12 SING N N 60 7GS O6 H13 SING N N 61 7GS C9 H14 SING N N 62 7GS C12 H15 SING N N 63 7GS N16 H16 SING N N 64 7GS N22 H17 SING N N 65 7GS C27 H18 SING N N 66 7GS C27 H19 SING N N 67 7GS C34 H21 SING N N 68 7GS C37 H22 SING N N 69 7GS C40 H23 SING N N 70 7GS C40 H24 SING N N 71 7GS C41 H25 SING N N 72 7GS C41 H26 SING N N 73 7GS C42 H27 SING N N 74 7GS C42 H28 SING N N 75 7GS C43 H29 SING N N 76 7GS C43 H30 SING N N 77 7GS C44 H31 SING N N 78 7GS C44 H32 SING N N 79 # 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 7GS SMILES ACDLabs 12.01 "c7c(c(c1cc2c(cc1)c(nn2)c4nc3CCN(Cc3n4)C(=O)c5ncc(nc5)N6CCCCC6)cc(c7O)F)CC" 7GS InChI InChI 1.03 "InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)" 7GS InChIKey InChI 1.03 XDJGNPSZQSWJCV-UHFFFAOYSA-N 7GS SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7" 7GS SMILES CACTVS 3.385 "CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7" 7GS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O" 7GS SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O" # 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 7GS "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone" 7GS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-[6-(2-ethyl-5-fluoranyl-4-oxidanyl-phenyl)-2~{H}-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7GS "Create component" 2016-10-24 RCSB 7GS "Initial release" 2017-01-11 RCSB #