data_RG7 # _chem_comp.id RG7 _chem_comp.name "5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 Cl2 F4 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-05-08 _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 649.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RG7 _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 6VSW _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 RG7 C10 C1 C 0 1 Y N N -27.996 113.288 -4.994 0.574 0.061 -0.390 C10 RG7 1 RG7 C13 C2 C 0 1 Y N N -31.901 112.945 -4.186 -3.035 1.534 0.125 C13 RG7 2 RG7 C15 C3 C 0 1 Y N N -29.950 111.748 -4.534 -1.942 -0.282 -0.536 C15 RG7 3 RG7 C20 C4 C 0 1 N N N -26.996 110.463 -1.513 -3.849 -3.291 1.359 C20 RG7 4 RG7 C21 C5 C 0 1 N N N -26.080 109.337 -1.787 -3.578 -4.759 1.021 C21 RG7 5 RG7 C24 C6 C 0 1 N N N -27.165 108.952 -3.973 -1.881 -4.082 -0.683 C24 RG7 6 RG7 C28 C7 C 0 1 N N N -34.223 111.147 -5.152 -6.608 2.751 0.543 C28 RG7 7 RG7 C01 C8 C 0 1 N N N -20.872 112.299 -5.883 6.763 -0.933 2.134 C01 RG7 8 RG7 C02 C9 C 0 1 N N S -22.190 112.181 -5.132 5.689 -0.074 1.465 C02 RG7 9 RG7 C07 C10 C 0 1 Y N N -25.300 113.779 -5.559 3.212 -0.743 -0.662 C07 RG7 10 RG7 C08 C11 C 0 1 Y N N -26.053 112.996 -6.420 2.309 -1.553 0.005 C08 RG7 11 RG7 C09 C12 C 0 1 Y N N -27.408 112.745 -6.136 0.995 -1.159 0.144 C09 RG7 12 RG7 C11 C13 C 0 1 Y N N -29.364 113.019 -4.706 -0.831 0.488 -0.244 C11 RG7 13 RG7 C16 C14 C 0 1 N N N -29.109 110.428 -4.662 -1.842 -1.661 -1.044 C16 RG7 14 RG7 C19 C15 C 0 1 N N N -27.455 111.105 -2.809 -2.569 -2.477 1.146 C19 RG7 15 RG7 C23 C16 C 0 1 N N N -26.755 108.330 -2.653 -3.169 -4.878 -0.449 C23 RG7 16 RG7 C25 C17 C 0 1 N N N -33.404 113.204 -3.882 -4.201 2.383 0.429 C25 RG7 17 RG7 C29 C18 C 0 1 N N N -34.378 109.834 -4.352 -7.893 1.977 0.246 C29 RG7 18 RG7 C30 C19 C 0 1 N N N -35.396 109.996 -3.201 -9.100 2.898 0.441 C30 RG7 19 RG7 C31 C20 C 0 1 N N N -33.037 109.385 -3.777 -7.864 1.474 -1.199 C31 RG7 20 RG7 C33 C21 C 0 1 Y N N -27.236 114.071 -4.127 1.490 0.878 -1.058 C33 RG7 21 RG7 C35 C22 C 0 1 Y N N -25.887 114.318 -4.413 2.805 0.470 -1.190 C35 RG7 22 RG7 C37 C23 C 0 1 N N N -21.984 111.314 -3.921 5.861 1.385 1.893 C37 RG7 23 RG7 F22 F1 F 0 1 N N N -25.683 108.756 -0.651 -4.737 -5.510 1.245 F22 RG7 24 RG7 F38 F2 F 0 1 N N N -21.233 110.256 -4.260 4.878 2.170 1.280 F38 RG7 25 RG7 F39 F3 F 0 1 N N N -21.358 112.019 -2.974 5.736 1.481 3.283 F39 RG7 26 RG7 F40 F4 F 0 1 N N N -23.169 110.894 -3.465 7.127 1.837 1.506 F40 RG7 27 RG7 N03 N1 N 0 1 N N N -22.612 113.471 -4.731 5.820 -0.175 0.009 N03 RG7 28 RG7 N14 N2 N 0 1 Y N N -31.273 111.739 -4.270 -3.094 0.317 -0.325 N14 RG7 29 RG7 N18 N3 N 0 1 N N N -27.937 110.173 -3.821 -2.088 -2.701 -0.224 N18 RG7 30 RG7 N27 N4 N 0 1 N N N -34.459 112.333 -4.346 -5.449 1.907 0.242 N27 RG7 31 RG7 O05 O1 O 0 1 N N N -23.334 115.527 -6.060 5.001 -2.497 -0.154 O05 RG7 32 RG7 O06 O2 O 0 1 N N N -23.201 113.631 -7.207 5.222 -1.086 -2.205 O06 RG7 33 RG7 O17 O3 O 0 1 N N N -29.441 109.591 -5.490 -1.539 -1.860 -2.205 O17 RG7 34 RG7 O26 O4 O 0 1 N N N -33.706 114.172 -3.221 -4.038 3.513 0.847 O26 RG7 35 RG7 O32 O5 O 0 1 N N N -34.842 108.835 -5.232 -7.995 0.863 1.136 O32 RG7 36 RG7 S04 S1 S 0 1 N N N -23.576 114.113 -5.901 4.889 -1.255 -0.834 S04 RG7 37 RG7 S12 S2 S 0 1 Y N N -30.669 114.141 -4.480 -1.354 2.019 0.312 S12 RG7 38 RG7 CL34 CL1 CL 0 0 N N N -27.960 114.740 -2.700 0.980 2.399 -1.720 CL34 RG7 39 RG7 CL36 CL2 CL 0 0 N N N -24.920 115.297 -3.351 3.945 1.479 -2.024 CL36 RG7 40 RG7 H202 H1 H 0 0 N N N -26.473 111.214 -0.903 -4.636 -2.907 0.710 H202 RG7 41 RG7 H201 H2 H 0 0 N N N -27.873 110.090 -0.964 -4.164 -3.209 2.399 H201 RG7 42 RG7 H211 H3 H 0 0 N N N -25.211 109.729 -2.336 -2.774 -5.135 1.653 H211 RG7 43 RG7 H242 H4 H 0 0 N N N -27.773 108.222 -4.528 -1.065 -4.536 -0.120 H242 RG7 44 RG7 H241 H5 H 0 0 N N N -26.255 109.184 -4.547 -1.640 -4.082 -1.745 H241 RG7 45 RG7 H282 H6 H 0 0 N N N -33.200 111.194 -5.554 -6.573 3.649 -0.074 H282 RG7 46 RG7 H281 H7 H 0 0 N N N -34.944 111.139 -5.983 -6.588 3.033 1.596 H281 RG7 47 RG7 H011 H8 H 0 0 N N N -20.538 111.299 -6.198 6.666 -0.858 3.217 H011 RG7 48 RG7 H013 H9 H 0 0 N N N -21.011 112.935 -6.770 6.641 -1.972 1.829 H013 RG7 49 RG7 H012 H10 H 0 0 N N N -20.114 112.748 -5.225 7.750 -0.580 1.833 H012 RG7 50 RG7 H021 H11 H 0 0 N N N -22.939 111.716 -5.790 4.702 -0.427 1.766 H021 RG7 51 RG7 H081 H12 H 0 0 N N N -25.600 112.579 -7.308 2.636 -2.496 0.418 H081 RG7 52 RG7 H091 H13 H 0 0 N N N -27.994 112.131 -6.804 0.293 -1.793 0.665 H091 RG7 53 RG7 H192 H14 H 0 0 N N N -26.606 111.661 -3.234 -2.782 -1.417 1.290 H192 RG7 54 RG7 H191 H15 H 0 0 N N N -28.271 111.805 -2.573 -1.810 -2.797 1.860 H191 RG7 55 RG7 H232 H16 H 0 0 N N N -27.650 107.952 -2.138 -2.999 -5.926 -0.695 H232 RG7 56 RG7 H231 H17 H 0 0 N N N -26.063 107.497 -2.845 -3.963 -4.479 -1.081 H231 RG7 57 RG7 H303 H18 H 0 0 N N N -35.045 110.774 -2.507 -9.022 3.747 -0.237 H303 RG7 58 RG7 H301 H19 H 0 0 N N N -36.373 110.288 -3.614 -10.016 2.346 0.230 H301 RG7 59 RG7 H302 H20 H 0 0 N N N -35.495 109.042 -2.663 -9.121 3.256 1.471 H302 RG7 60 RG7 H311 H21 H 0 0 N N N -32.658 110.153 -3.087 -7.004 0.818 -1.338 H311 RG7 61 RG7 H313 H22 H 0 0 N N N -33.170 108.437 -3.234 -8.780 0.923 -1.410 H313 RG7 62 RG7 H312 H23 H 0 0 N N N -32.317 109.241 -4.596 -7.786 2.324 -1.877 H312 RG7 63 RG7 H031 H24 H 0 0 N N N -21.813 114.057 -4.597 6.452 0.391 -0.461 H031 RG7 64 RG7 H271 H25 H 0 0 N N N -35.402 112.558 -4.100 -5.579 1.006 -0.092 H271 RG7 65 RG7 H321 H26 H 0 0 N N N -34.944 108.018 -4.758 -8.019 1.108 2.071 H321 RG7 66 # # 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 RG7 O06 S04 DOUB N N 1 RG7 C08 C09 DOUB Y N 2 RG7 C08 C07 SING Y N 3 RG7 C09 C10 SING Y N 4 RG7 O05 S04 DOUB N N 5 RG7 S04 C07 SING N N 6 RG7 S04 N03 SING N N 7 RG7 C01 C02 SING N N 8 RG7 C07 C35 DOUB Y N 9 RG7 O17 C16 DOUB N N 10 RG7 O32 C29 SING N N 11 RG7 C28 C29 SING N N 12 RG7 C28 N27 SING N N 13 RG7 C02 N03 SING N N 14 RG7 C02 C37 SING N N 15 RG7 C10 C11 SING N N 16 RG7 C10 C33 DOUB Y N 17 RG7 C11 C15 DOUB Y N 18 RG7 C11 S12 SING Y N 19 RG7 C16 C15 SING N N 20 RG7 C16 N18 SING N N 21 RG7 C15 N14 SING Y N 22 RG7 S12 C13 SING Y N 23 RG7 C35 C33 SING Y N 24 RG7 C35 CL36 SING N N 25 RG7 C29 C31 SING N N 26 RG7 C29 C30 SING N N 27 RG7 N27 C25 SING N N 28 RG7 N14 C13 DOUB Y N 29 RG7 F38 C37 SING N N 30 RG7 C13 C25 SING N N 31 RG7 C33 CL34 SING N N 32 RG7 C24 N18 SING N N 33 RG7 C24 C23 SING N N 34 RG7 C37 F40 SING N N 35 RG7 C37 F39 SING N N 36 RG7 C25 O26 DOUB N N 37 RG7 N18 C19 SING N N 38 RG7 C19 C20 SING N N 39 RG7 C23 C21 SING N N 40 RG7 C21 C20 SING N N 41 RG7 C21 F22 SING N N 42 RG7 C20 H202 SING N N 43 RG7 C20 H201 SING N N 44 RG7 C21 H211 SING N N 45 RG7 C24 H242 SING N N 46 RG7 C24 H241 SING N N 47 RG7 C28 H282 SING N N 48 RG7 C28 H281 SING N N 49 RG7 C01 H011 SING N N 50 RG7 C01 H013 SING N N 51 RG7 C01 H012 SING N N 52 RG7 C02 H021 SING N N 53 RG7 C08 H081 SING N N 54 RG7 C09 H091 SING N N 55 RG7 C19 H192 SING N N 56 RG7 C19 H191 SING N N 57 RG7 C23 H232 SING N N 58 RG7 C23 H231 SING N N 59 RG7 C30 H303 SING N N 60 RG7 C30 H301 SING N N 61 RG7 C30 H302 SING N N 62 RG7 C31 H311 SING N N 63 RG7 C31 H313 SING N N 64 RG7 C31 H312 SING N N 65 RG7 N03 H031 SING N N 66 RG7 N27 H271 SING N N 67 RG7 O32 H321 SING N N 68 # # 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 RG7 SMILES ACDLabs 12.01 "c3(c1c(nc(C(=O)NCC(C)(C)O)s1)C(N2CCC(CC2)F)=O)c(Cl)c(c(cc3)S(NC(C)C(F)(F)F)(=O)=O)Cl" RG7 InChI InChI 1.03 "InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1" RG7 InChIKey InChI 1.03 VZRCTKJCGGBKBW-NSHDSACASA-N RG7 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F" RG7 SMILES CACTVS 3.385 "C[CH](N[S](=O)(=O)c1ccc(c(Cl)c1Cl)c2sc(nc2C(=O)N3CCC(F)CC3)C(=O)NCC(C)(C)O)C(F)(F)F" RG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F" RG7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(F)(F)F)NS(=O)(=O)c1ccc(c(c1Cl)Cl)c2c(nc(s2)C(=O)NCC(C)(C)O)C(=O)N3CCC(CC3)F" # # 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 RG7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide" RG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[2,3-bis(chloranyl)-4-[[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]sulfamoyl]phenyl]-4-(4-fluoranylpiperidin-1-yl)carbonyl-~{N}-(2-methyl-2-oxidanyl-propyl)-1,3-thiazole-2-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 RG7 "Create component" 2020-02-12 RCSB RG7 "Initial release" 2020-05-13 RCSB ##