data_G6R # _chem_comp.id G6R _chem_comp.name "N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H42 F2 N4 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-31 _chem_comp.pdbx_modified_date 2020-06-26 _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 704.847 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6R _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 6VCE _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 G6R C06 C1 C 0 1 Y N N 15.038 21.612 14.225 -3.017 -0.252 -2.690 C06 G6R 1 G6R C07 C2 C 0 1 Y N N 14.096 22.302 14.939 -2.513 -1.458 -2.243 C07 G6R 2 G6R C08 C3 C 0 1 Y N N 12.757 21.924 14.838 -3.290 -2.599 -2.306 C08 G6R 3 G6R C1 C4 C 0 1 Y N N 23.126 28.596 15.312 5.427 2.831 -0.942 C1 G6R 4 G6R C10 C5 C 0 1 N N N 12.682 16.472 18.690 -6.678 1.817 2.082 C10 G6R 5 G6R C11 C6 C 0 1 N N N 11.460 19.582 17.224 -4.186 4.191 0.886 C11 G6R 6 G6R C12 C7 C 0 1 N N N 18.988 24.502 18.541 1.968 -3.315 2.395 C12 G6R 7 G6R C13 C8 C 0 1 N N N 18.596 23.826 19.940 1.727 -4.782 2.754 C13 G6R 8 G6R C14 C9 C 0 1 N N N 18.488 22.302 19.757 1.852 -4.965 4.268 C14 G6R 9 G6R C15 C10 C 0 1 N N N 19.697 24.248 20.894 0.323 -5.193 2.306 C15 G6R 10 G6R C16 C11 C 0 1 N N N 16.790 25.030 17.547 0.668 -2.937 0.250 C16 G6R 11 G6R C17 C12 C 0 1 N N R 15.671 24.104 18.098 0.249 -1.474 0.406 C17 G6R 12 G6R C19 C13 C 0 1 N N S 15.319 22.998 17.047 -1.151 -1.278 -0.178 C19 G6R 13 G6R C2 C14 C 0 1 Y N N 21.106 27.717 14.956 5.243 0.912 0.235 C2 G6R 14 G6R C21 C15 C 0 1 N N N 14.872 20.783 18.141 -2.918 0.372 0.128 C21 G6R 15 G6R C29 C16 C 0 1 N N N 25.700 29.144 17.194 6.351 6.292 0.048 C29 G6R 16 G6R C3 C17 C 0 1 Y N N 19.795 27.688 14.592 5.426 -0.011 1.287 C3 G6R 17 G6R C32 C18 C 0 1 N N N 14.476 23.515 15.800 -1.114 -1.530 -1.687 C32 G6R 18 G6R C33 C19 C 0 1 Y N N 14.691 20.510 13.476 -4.304 -0.184 -3.196 C33 G6R 19 G6R C34 C20 C 0 1 Y N N 12.443 20.823 14.088 -4.575 -2.535 -2.817 C34 G6R 20 G6R C35 C21 C 0 1 Y N N 13.426 20.103 13.428 -5.086 -1.324 -3.254 C35 G6R 21 G6R C36 C22 C 0 1 N N N 26.425 30.035 16.234 7.589 5.946 -0.782 C36 G6R 22 G6R C39 C23 C 0 1 Y N N 21.709 26.594 15.591 4.466 0.526 -0.860 C39 G6R 23 G6R C4 C24 C 0 1 Y N N 19.052 26.518 14.930 4.850 -1.255 1.227 C4 G6R 24 G6R C49 C25 C 0 1 N N S 13.685 18.591 18.415 -4.909 1.825 0.399 C49 G6R 25 G6R C5 C26 C 0 1 Y N N 19.661 25.331 15.533 4.081 -1.626 0.134 C5 G6R 26 G6R C59 C27 C 0 1 N N S 12.530 18.530 17.374 -5.391 3.273 0.594 C59 G6R 27 G6R C6 C28 C 0 1 Y N N 21.000 25.400 15.841 3.890 -0.741 -0.904 C6 G6R 28 G6R C69 C29 C 0 1 N N R 11.788 17.378 17.941 -6.157 3.258 1.952 C69 G6R 29 G6R C7 C30 C 0 1 N N R 10.694 17.959 18.753 -4.977 3.498 2.929 C7 G6R 30 G6R C79 C31 C 0 1 N N N 25.529 28.978 15.590 6.690 4.829 -0.246 C79 G6R 31 G6R C8 C32 C 0 1 N N N 12.329 18.053 20.527 -4.435 1.107 2.741 C8 G6R 32 G6R C9 C33 C 0 1 N N S 13.335 17.551 19.493 -5.453 1.000 1.587 C9 G6R 33 G6R F1 F1 F 0 1 N N N 15.619 19.889 12.753 -4.797 0.996 -3.633 F1 G6R 34 G6R F2 F2 F 0 1 N N N 11.206 20.419 14.020 -5.335 -3.650 -2.879 F2 G6R 35 G6R N1 N1 N 0 1 Y N N 21.858 28.805 14.764 5.726 2.165 0.120 N1 G6R 36 G6R N11 N2 N 0 1 N N N 17.994 24.247 17.428 1.941 -3.157 0.939 N11 G6R 37 G6R N2 N3 N 0 1 N N N 24.218 29.419 15.163 5.846 4.119 -1.209 N2 G6R 38 G6R N20 N4 N 0 1 N N N 14.509 22.006 17.785 -1.600 0.093 0.077 N20 G6R 39 G6R O1 O1 O 0 1 N N N 10.925 17.822 20.183 -4.003 2.453 2.833 O1 G6R 40 G6R O10 O2 O 0 1 N N N 19.592 22.922 16.136 2.978 -3.447 -1.281 O10 G6R 41 G6R O18 O3 O 0 1 N N N 14.526 24.887 18.352 1.176 -0.637 -0.289 O18 G6R 42 G6R O2 O4 O 0 1 N N N 10.644 19.337 18.419 -4.311 4.619 2.259 O2 G6R 43 G6R O22 O5 O 0 1 N N N 16.008 20.286 17.746 -3.731 -0.512 -0.037 O22 G6R 44 G6R C23 C34 C 0 1 N N N 13.893 19.957 19.004 -3.379 1.782 0.391 C23 G6R 45 G6R O9 O6 O 0 1 N N N 17.617 23.866 15.028 4.220 -4.093 0.790 O9 G6R 46 G6R S1 S1 S 0 1 Y N N 23.383 26.932 15.890 4.414 1.864 -2.005 S1 G6R 47 G6R S8 S2 S 0 1 N N N 18.699 23.976 15.969 3.351 -3.228 0.072 S8 G6R 48 G6R H1 H1 H 0 1 N N N 16.068 21.936 14.249 -2.409 0.639 -2.641 H1 G6R 49 G6R H2 H2 H 0 1 N N N 11.985 22.488 15.341 -2.895 -3.542 -1.956 H2 G6R 50 G6R H3 H3 H 0 1 N N N 12.134 15.749 19.312 -6.913 1.579 3.119 H3 G6R 51 G6R H4 H4 H 0 1 N N N 13.389 15.936 18.040 -7.542 1.654 1.439 H4 G6R 52 G6R H5 H5 H 0 1 N N N 11.888 20.595 17.230 -3.256 3.638 0.751 H5 G6R 53 G6R H6 H6 H 0 1 N N N 10.878 19.435 16.302 -4.207 5.055 0.223 H6 G6R 54 G6R H7 H7 H 0 1 N N N 19.965 24.106 18.228 1.188 -2.699 2.842 H7 G6R 55 G6R H8 H8 H 0 1 N N N 19.065 25.589 18.693 2.941 -3.003 2.777 H8 G6R 56 G6R H9 H9 H 0 1 N N N 17.630 24.231 20.275 2.466 -5.406 2.250 H9 G6R 57 G6R H10 H10 H 0 1 N N N 18.219 21.835 20.716 1.114 -4.342 4.772 H10 G6R 58 G6R H11 H11 H 0 1 N N N 17.713 22.077 19.009 1.681 -6.010 4.523 H11 G6R 59 G6R H12 H12 H 0 1 N N N 19.455 21.905 19.414 2.853 -4.673 4.587 H12 G6R 60 G6R H13 H13 H 0 1 N N N 19.503 23.822 21.890 -0.407 -4.489 2.706 H13 G6R 61 G6R H14 H14 H 0 1 N N N 20.665 23.883 20.521 0.273 -5.187 1.217 H14 G6R 62 G6R H15 H15 H 0 1 N N N 19.721 25.346 20.963 0.102 -6.194 2.674 H15 G6R 63 G6R H16 H16 H 0 1 N N N 16.956 25.868 18.240 -0.097 -3.582 0.684 H16 G6R 64 G6R H17 H17 H 0 1 N N N 16.500 25.421 16.561 0.782 -3.171 -0.809 H17 G6R 65 G6R H18 H18 H 0 1 N N N 16.029 23.619 19.018 0.242 -1.209 1.463 H18 G6R 66 G6R H19 H19 H 0 1 N N N 16.249 22.538 16.682 -1.841 -1.980 0.290 H19 G6R 67 G6R H20 H20 H 0 1 N N N 24.873 29.540 17.801 6.510 6.651 1.064 H20 G6R 68 G6R H21 H21 H 0 1 N N N 26.251 28.389 17.774 5.499 6.726 -0.476 H21 G6R 69 G6R H22 H22 H 0 1 N N N 19.337 28.515 14.070 6.022 0.263 2.144 H22 G6R 70 G6R H23 H23 H 0 1 N N N 15.081 24.217 15.207 -0.696 -2.518 -1.881 H23 G6R 71 G6R H24 H24 H 0 1 N N N 13.565 24.022 16.151 -0.493 -0.773 -2.167 H24 G6R 72 G6R H25 H25 H 0 1 N N N 13.165 19.213 12.875 -6.090 -1.272 -3.649 H25 G6R 73 G6R H26 H26 H 0 1 N N N 27.517 29.943 16.137 7.552 6.152 -1.852 H26 G6R 74 G6R H27 H27 H 0 1 N N N 26.139 31.095 16.165 8.563 6.079 -0.311 H27 G6R 75 G6R H28 H28 H 0 1 N N N 17.990 26.507 14.732 4.998 -1.952 2.039 H28 G6R 76 G6R H29 H29 H 0 1 N N N 14.613 18.274 17.916 -5.295 1.425 -0.539 H29 G6R 77 G6R H30 H30 H 0 1 N N N 12.942 18.271 16.388 -6.003 3.635 -0.232 H30 G6R 78 G6R H31 H31 H 0 1 N N N 21.504 24.547 16.271 3.291 -1.031 -1.755 H31 G6R 79 G6R H32 H32 H 0 1 N N N 11.340 16.814 17.110 -6.946 4.007 2.018 H32 G6R 80 G6R H33 H33 H 0 1 N N N 9.746 17.471 18.485 -5.294 3.700 3.952 H33 G6R 81 G6R H34 H34 H 0 1 N N N 25.999 28.097 15.128 7.074 4.226 0.578 H34 G6R 82 G6R H35 H35 H 0 1 N N N 12.536 17.544 21.480 -4.908 0.808 3.676 H35 G6R 83 G6R H36 H36 H 0 1 N N N 12.477 19.136 20.650 -3.581 0.460 2.538 H36 G6R 84 G6R H37 H37 H 0 1 N N N 14.247 17.183 19.985 -5.702 -0.026 1.316 H37 G6R 85 G6R H38 H38 H 0 1 N N N 24.289 29.629 14.188 5.582 4.553 -2.035 H38 G6R 86 G6R H39 H39 H 0 1 N N N 13.586 22.289 18.044 -0.949 0.800 0.209 H39 G6R 87 G6R H40 H40 H 0 1 N N N 14.736 25.559 18.990 1.174 -0.759 -1.248 H40 G6R 88 G6R H41 H41 H 0 1 N N N 14.306 19.853 20.018 -3.002 2.114 1.359 H41 G6R 89 G6R H42 H42 H 0 1 N N N 12.926 20.480 19.053 -3.001 2.440 -0.391 H42 G6R 90 # # 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 G6R F1 C33 SING N N 1 G6R C35 C33 DOUB Y N 2 G6R C35 C34 SING Y N 3 G6R C33 C06 SING Y N 4 G6R F2 C34 SING N N 5 G6R C34 C08 DOUB Y N 6 G6R C06 C07 DOUB Y N 7 G6R C3 C4 DOUB Y N 8 G6R C3 C2 SING Y N 9 G6R N1 C2 SING Y N 10 G6R N1 C1 DOUB Y N 11 G6R C08 C07 SING Y N 12 G6R C4 C5 SING Y N 13 G6R C07 C32 SING N N 14 G6R C2 C39 DOUB Y N 15 G6R O9 S8 DOUB N N 16 G6R N2 C1 SING N N 17 G6R N2 C79 SING N N 18 G6R C1 S1 SING Y N 19 G6R C5 C6 DOUB Y N 20 G6R C5 S8 SING N N 21 G6R C79 C36 SING N N 22 G6R C79 C29 SING N N 23 G6R C39 C6 SING Y N 24 G6R C39 S1 SING Y N 25 G6R C32 C19 SING N N 26 G6R S8 O10 DOUB N N 27 G6R S8 N11 SING N N 28 G6R C36 C29 SING N N 29 G6R C19 N20 SING N N 30 G6R C19 C17 SING N N 31 G6R C11 C59 SING N N 32 G6R C11 O2 SING N N 33 G6R C59 C69 SING N N 34 G6R C59 C49 SING N N 35 G6R N11 C16 SING N N 36 G6R N11 C12 SING N N 37 G6R C16 C17 SING N N 38 G6R O22 C21 DOUB N N 39 G6R N20 C21 SING N N 40 G6R C69 C10 SING N N 41 G6R C69 C7 SING N N 42 G6R C17 O18 SING N N 43 G6R C21 C23 SING N N 44 G6R C49 C23 SING N N 45 G6R C49 C9 SING N N 46 G6R O2 C7 SING N N 47 G6R C12 C13 SING N N 48 G6R C10 C9 SING N N 49 G6R C7 O1 SING N N 50 G6R C9 C8 SING N N 51 G6R C14 C13 SING N N 52 G6R C13 C15 SING N N 53 G6R O1 C8 SING N N 54 G6R C06 H1 SING N N 55 G6R C08 H2 SING N N 56 G6R C10 H3 SING N N 57 G6R C10 H4 SING N N 58 G6R C11 H5 SING N N 59 G6R C11 H6 SING N N 60 G6R C12 H7 SING N N 61 G6R C12 H8 SING N N 62 G6R C13 H9 SING N N 63 G6R C14 H10 SING N N 64 G6R C14 H11 SING N N 65 G6R C14 H12 SING N N 66 G6R C15 H13 SING N N 67 G6R C15 H14 SING N N 68 G6R C15 H15 SING N N 69 G6R C16 H16 SING N N 70 G6R C16 H17 SING N N 71 G6R C17 H18 SING N N 72 G6R C19 H19 SING N N 73 G6R C29 H20 SING N N 74 G6R C29 H21 SING N N 75 G6R C3 H22 SING N N 76 G6R C32 H23 SING N N 77 G6R C32 H24 SING N N 78 G6R C35 H25 SING N N 79 G6R C36 H26 SING N N 80 G6R C36 H27 SING N N 81 G6R C4 H28 SING N N 82 G6R C49 H29 SING N N 83 G6R C59 H30 SING N N 84 G6R C6 H31 SING N N 85 G6R C69 H32 SING N N 86 G6R C7 H33 SING N N 87 G6R C79 H34 SING N N 88 G6R C8 H35 SING N N 89 G6R C8 H36 SING N N 90 G6R C9 H37 SING N N 91 G6R N2 H38 SING N N 92 G6R N20 H39 SING N N 93 G6R O18 H40 SING N N 94 G6R C23 H41 SING N N 95 G6R C23 H42 SING N N 96 # # 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 G6R SMILES ACDLabs 12.01 "c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F" G6R InChI InChI 1.03 "InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1" G6R InChIKey InChI 1.03 BDFWTUGFCVLPRW-KVUOCWAWSA-N G6R SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" G6R SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)C[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" G6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)C[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" G6R SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)CC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" # _pdbx_chem_comp_identifier.comp_id G6R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G6R "Create component" 2019-12-31 RCSB G6R "Initial release" 2020-07-01 RCSB ##