data_EGJ # _chem_comp.id EGJ _chem_comp.name "(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 Cl F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-10 _chem_comp.pdbx_modified_date 2019-01-18 _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 525.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EGJ _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 6C2T _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 EGJ C7 C1 C 0 1 Y N N 112.147 -21.549 2.776 5.658 1.266 -0.261 C7 EGJ 1 EGJ C6 C2 C 0 1 Y N N 112.000 -21.425 5.192 3.793 1.000 1.219 C6 EGJ 2 EGJ C1 C3 C 0 1 Y N N 104.939 -13.356 8.369 -6.744 -1.319 -0.241 C1 EGJ 3 EGJ C5 C4 C 0 1 Y N N 107.209 -14.145 8.613 -4.548 -2.010 0.437 C5 EGJ 4 EGJ C4 C5 C 0 1 Y N N 104.958 -13.675 7.022 -6.335 -0.032 -0.419 C4 EGJ 5 EGJ C3 C6 C 0 1 Y N N 111.978 -22.178 4.008 4.718 1.814 0.592 C3 EGJ 6 EGJ C2 C7 C 0 1 Y N N 106.022 -13.670 9.180 -5.855 -2.303 0.188 C2 EGJ 7 EGJ C8 C8 C 0 1 Y N N 106.141 -14.472 5.043 -4.516 1.617 -0.331 C8 EGJ 8 EGJ C9 C9 C 0 1 Y N N 109.483 -16.454 0.595 0.784 2.955 0.457 C9 EGJ 9 EGJ C10 C10 C 0 1 Y N N 110.479 -16.723 1.505 0.975 4.235 0.132 C10 EGJ 10 EGJ C11 C11 C 0 1 Y N N 106.146 -14.121 6.405 -4.997 0.308 -0.167 C11 EGJ 11 EGJ C12 C12 C 0 1 Y N N 107.281 -14.401 7.221 -4.090 -0.694 0.270 C12 EGJ 12 EGJ C13 C13 C 0 1 Y N N 112.241 -20.046 5.135 3.808 -0.364 0.995 C13 EGJ 13 EGJ C14 C14 C 0 1 Y N N 112.421 -19.417 3.899 4.741 -0.914 0.133 C14 EGJ 14 EGJ C15 C15 C 0 1 Y N N 112.379 -20.166 2.726 5.671 -0.097 -0.491 C15 EGJ 15 EGJ C16 C16 C 0 1 Y N N 108.385 -15.013 6.608 -2.756 -0.335 0.519 C16 EGJ 16 EGJ C17 C17 C 0 1 Y N N 107.320 -14.997 4.546 -3.186 1.869 -0.061 C17 EGJ 17 EGJ C18 C18 C 0 1 Y N N 108.469 -15.801 2.403 -1.339 3.414 -0.050 C18 EGJ 18 EGJ C19 C19 C 0 1 N N N 108.582 -17.205 8.609 -1.928 -2.316 -1.309 C19 EGJ 19 EGJ C20 C20 C 0 1 N N N 109.610 -17.824 6.462 -0.052 -0.795 -0.737 C20 EGJ 20 EGJ C21 C21 C 0 1 N N N 111.092 -17.181 8.389 -0.133 -3.102 0.213 C21 EGJ 21 EGJ C22 C22 C 0 1 N N N 109.936 -19.269 6.810 0.951 -0.419 0.357 C22 EGJ 22 EGJ C23 C23 C 0 1 N N S 111.378 -18.683 8.655 0.872 -2.659 1.279 C23 EGJ 23 EGJ C24 C24 C 0 1 N N R 109.745 -16.909 7.691 -0.977 -1.899 -0.216 C24 EGJ 24 EGJ C25 C25 C 0 1 N N N 112.734 -18.835 9.358 0.119 -2.122 2.498 C25 EGJ 25 EGJ C26 C26 C 0 1 N N N 112.352 -19.245 6.405 2.800 -1.250 1.680 C26 EGJ 26 EGJ C27 C27 C 0 1 N N N 109.657 -15.426 7.306 -1.771 -1.377 0.983 C27 EGJ 27 EGJ N28 N1 N 0 1 Y N N 108.287 -16.055 1.130 -0.466 2.542 0.350 N28 EGJ 28 EGJ N29 N2 N 0 1 Y N N 108.403 -15.289 5.296 -2.364 0.905 0.348 N29 EGJ 29 EGJ N30 N3 N 0 1 N N N 111.282 -19.466 7.388 1.734 -1.603 0.732 N30 EGJ 30 EGJ N31 N4 N 0 1 N N N 107.398 -15.381 3.188 -2.693 3.162 -0.219 N31 EGJ 31 EGJ O32 O1 O 0 1 N N N 107.532 -17.694 8.238 -1.935 -3.459 -1.700 O32 EGJ 32 EGJ O33 O2 O 0 1 N N N 108.828 -16.837 9.882 -2.767 -1.417 -1.847 O33 EGJ 33 EGJ F34 F1 F 0 1 N N N 112.658 -18.096 3.807 4.755 -2.246 -0.086 F34 EGJ 34 EGJ S35 S1 S 0 1 Y N N 109.994 -16.253 3.078 -0.579 4.919 -0.336 S35 EGJ 35 EGJ CL1 CL1 CL 0 0 N N N 112.725 -19.364 1.246 6.851 -0.786 -1.562 CL1 EGJ 36 EGJ H43 H1 H 0 1 N N N 112.100 -22.124 1.863 6.380 1.903 -0.751 H43 EGJ 37 EGJ H42 H2 H 0 1 N N N 111.832 -21.907 6.144 3.060 1.430 1.885 H42 EGJ 38 EGJ H37 H3 H 0 1 N N N 104.077 -12.860 8.791 -7.775 -1.580 -0.430 H37 EGJ 39 EGJ H41 H4 H 0 1 N N N 108.073 -14.317 9.238 -3.872 -2.783 0.769 H41 EGJ 40 EGJ H40 H5 H 0 1 N N N 104.055 -13.582 6.438 -7.034 0.720 -0.752 H40 EGJ 41 EGJ H39 H6 H 0 1 N N N 111.830 -23.247 4.052 4.706 2.880 0.768 H39 EGJ 42 EGJ H38 H7 H 0 1 N N N 105.947 -13.547 10.250 -6.208 -3.314 0.325 H38 EGJ 43 EGJ H44 H8 H 0 1 N N N 105.268 -14.339 4.422 -5.171 2.409 -0.662 H44 EGJ 44 EGJ H45 H9 H 0 1 N N N 109.634 -16.551 -0.470 1.587 2.308 0.776 H45 EGJ 45 EGJ H46 H10 H 0 1 N N N 111.432 -17.168 1.261 1.919 4.760 0.153 H46 EGJ 46 EGJ H47 H11 H 0 1 N N N 110.303 -17.479 5.680 -0.644 0.080 -1.004 H47 EGJ 47 EGJ H48 H12 H 0 1 N N N 108.577 -17.770 6.087 0.485 -1.155 -1.615 H48 EGJ 48 EGJ H50 H13 H 0 1 N N N 111.897 -16.784 7.753 0.403 -3.497 -0.650 H50 EGJ 49 EGJ H49 H14 H 0 1 N N N 111.093 -16.653 9.354 -0.782 -3.875 0.624 H49 EGJ 50 EGJ H51 H15 H 0 1 N N N 109.193 -19.624 7.539 1.620 0.356 -0.015 H51 EGJ 51 EGJ H52 H16 H 0 1 N N N 109.864 -19.869 5.891 0.414 -0.047 1.230 H52 EGJ 52 EGJ H53 H17 H 0 1 N N N 110.603 -19.049 9.344 1.485 -3.510 1.577 H53 EGJ 53 EGJ H54 H18 H 0 1 N N N 112.739 -18.236 10.280 -0.900 -2.509 2.495 H54 EGJ 54 EGJ H55 H19 H 0 1 N N N 112.901 -19.893 9.608 0.627 -2.442 3.408 H55 EGJ 55 EGJ H56 H20 H 0 1 N N N 113.535 -18.485 8.690 0.094 -1.033 2.459 H56 EGJ 56 EGJ H58 H21 H 0 1 N N N 113.309 -19.499 6.883 3.292 -2.158 2.028 H58 EGJ 57 EGJ H57 H22 H 0 1 N N N 112.349 -18.179 6.135 2.369 -0.722 2.530 H57 EGJ 58 EGJ H60 H23 H 0 1 N N N 110.500 -15.198 6.637 -1.087 -0.934 1.707 H60 EGJ 59 EGJ H59 H24 H 0 1 N N N 109.748 -14.830 8.226 -2.309 -2.203 1.450 H59 EGJ 60 EGJ H61 H26 H 0 1 N N N 106.525 -15.344 2.702 -3.296 3.887 -0.448 H61 EGJ 61 EGJ H62 H27 H 0 1 N N N 108.065 -17.020 10.418 -3.359 -1.731 -2.544 H62 EGJ 62 # 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 EGJ C9 N28 SING Y N 1 EGJ C9 C10 DOUB Y N 2 EGJ N28 C18 DOUB Y N 3 EGJ CL1 C15 SING N N 4 EGJ C10 S35 SING Y N 5 EGJ C18 S35 SING Y N 6 EGJ C18 N31 SING N N 7 EGJ C15 C7 DOUB Y N 8 EGJ C15 C14 SING Y N 9 EGJ C7 C3 SING Y N 10 EGJ N31 C17 SING N N 11 EGJ F34 C14 SING N N 12 EGJ C14 C13 DOUB Y N 13 EGJ C3 C6 DOUB Y N 14 EGJ C17 C8 DOUB Y N 15 EGJ C17 N29 SING Y N 16 EGJ C8 C11 SING Y N 17 EGJ C13 C6 SING Y N 18 EGJ C13 C26 SING N N 19 EGJ N29 C16 DOUB Y N 20 EGJ C11 C4 DOUB Y N 21 EGJ C11 C12 SING Y N 22 EGJ C26 N30 SING N N 23 EGJ C20 C22 SING N N 24 EGJ C20 C24 SING N N 25 EGJ C16 C12 SING Y N 26 EGJ C16 C27 SING N N 27 EGJ C22 N30 SING N N 28 EGJ C4 C1 SING Y N 29 EGJ C12 C5 DOUB Y N 30 EGJ C27 C24 SING N N 31 EGJ N30 C23 SING N N 32 EGJ C24 C21 SING N N 33 EGJ C24 C19 SING N N 34 EGJ O32 C19 DOUB N N 35 EGJ C1 C2 DOUB Y N 36 EGJ C21 C23 SING N N 37 EGJ C19 O33 SING N N 38 EGJ C5 C2 SING Y N 39 EGJ C23 C25 SING N N 40 EGJ C7 H43 SING N N 41 EGJ C6 H42 SING N N 42 EGJ C1 H37 SING N N 43 EGJ C5 H41 SING N N 44 EGJ C4 H40 SING N N 45 EGJ C3 H39 SING N N 46 EGJ C2 H38 SING N N 47 EGJ C8 H44 SING N N 48 EGJ C9 H45 SING N N 49 EGJ C10 H46 SING N N 50 EGJ C20 H47 SING N N 51 EGJ C20 H48 SING N N 52 EGJ C21 H50 SING N N 53 EGJ C21 H49 SING N N 54 EGJ C22 H51 SING N N 55 EGJ C22 H52 SING N N 56 EGJ C23 H53 SING N N 57 EGJ C25 H54 SING N N 58 EGJ C25 H55 SING N N 59 EGJ C25 H56 SING N N 60 EGJ C26 H58 SING N N 61 EGJ C26 H57 SING N N 62 EGJ C27 H60 SING N N 63 EGJ C27 H59 SING N N 64 EGJ N31 H61 SING N N 65 EGJ O33 H62 SING N N 66 # 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 EGJ SMILES ACDLabs 12.01 "c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F" EGJ InChI InChI 1.03 "InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1" EGJ InChIKey InChI 1.03 GKVNGMCPNCGMBE-CBZJRKILSA-N EGJ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O" EGJ SMILES CACTVS 3.385 "C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O" EGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@](CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O" EGJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)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 EGJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-carboxylic acid" EGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-1-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EGJ "Create component" 2018-01-10 RCSB EGJ "Initial release" 2019-01-23 RCSB #