data_0GT # _chem_comp.id 0GT _chem_comp.name "(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-11 _chem_comp.pdbx_modified_date 2012-11-16 _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 504.632 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GT _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 3VG1 _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 0GT F1 F1 F 0 1 N N N 27.278 78.181 16.487 -8.383 1.199 -1.668 F1 0GT 1 0GT C2 C2 C 0 1 N N N 28.468 77.988 17.119 -7.108 1.760 -1.534 C2 0GT 2 0GT F4 F4 F 0 1 N N N 29.456 78.644 16.451 -7.151 3.108 -1.907 F4 0GT 3 0GT C5 C5 C 0 1 N N N 28.365 78.497 18.577 -6.652 1.648 -0.078 C5 0GT 4 0GT C8 C8 C 0 1 Y N N 29.406 77.865 19.468 -6.488 0.195 0.287 C8 0GT 5 0GT C9 C9 C 0 1 Y N N 30.394 78.484 20.141 -7.403 -0.588 0.880 C9 0GT 6 0GT N11 N11 N 0 1 Y N N 31.101 77.614 20.818 -6.898 -1.848 1.053 N11 0GT 7 0GT C13 C13 C 0 1 Y N N 30.640 76.363 20.639 -5.613 -1.908 0.562 C13 0GT 8 0GT C14 C14 C 0 1 Y N N 29.540 76.397 19.779 -5.302 -0.633 0.055 C14 0GT 9 0GT C15 C15 C 0 1 Y N N 28.852 75.225 19.406 -4.051 -0.398 -0.518 C15 0GT 10 0GT C17 C17 C 0 1 Y N N 29.313 73.989 19.931 -3.135 -1.410 -0.586 C17 0GT 11 0GT C18 C18 C 0 1 Y N N 30.433 73.953 20.814 -3.439 -2.670 -0.091 C18 0GT 12 0GT C20 C20 C 0 1 Y N N 31.113 75.146 21.179 -4.664 -2.922 0.487 C20 0GT 13 0GT C22 C22 C 0 1 N N N 28.585 72.698 19.518 -1.785 -1.155 -1.205 C22 0GT 14 0GT C25 C25 C 0 1 N N S 29.481 71.799 18.595 -0.809 -0.686 -0.124 C25 0GT 15 0GT C27 C27 C 0 1 N N S 28.755 70.474 18.184 0.587 -0.553 -0.725 C27 0GT 16 0GT C29 C29 C 0 1 N N R 29.639 69.529 17.304 1.626 -0.332 0.371 C29 0GT 17 0GT C31 C31 C 0 1 N N N 30.176 70.162 15.990 1.454 1.061 0.981 C31 0GT 18 0GT S34 S34 S 0 1 N N N 31.156 71.608 16.404 -0.171 1.157 1.786 S34 0GT 19 0GT C35 C35 C 0 1 N N N 29.953 72.570 17.321 -1.270 0.666 0.426 C35 0GT 20 0GT O38 O38 O 0 1 N N N 32.243 71.226 17.286 -0.234 0.168 2.804 O38 0GT 21 0GT O39 O39 O 0 1 N N N 31.439 72.335 15.180 -0.435 2.514 2.118 O39 0GT 22 0GT N40 N40 N 0 1 N N N 28.989 68.209 17.076 2.973 -0.448 -0.204 N40 0GT 23 0GT C42 C42 C 0 1 N N N 29.751 67.067 16.489 3.952 -0.832 0.822 C42 0GT 24 0GT C45 C45 C 0 1 Y N N 30.969 66.770 17.379 5.319 -0.941 0.197 C45 0GT 25 0GT C46 C46 C 0 1 Y N N 30.762 66.293 18.692 6.147 0.165 0.151 C46 0GT 26 0GT C48 C48 C 0 1 Y N N 31.827 65.999 19.588 7.401 0.065 -0.423 C48 0GT 27 0GT C49 C49 C 0 1 Y N N 33.149 66.211 19.091 7.826 -1.140 -0.950 C49 0GT 28 0GT C51 C51 C 0 1 Y N N 33.385 66.687 17.775 6.998 -2.245 -0.904 C51 0GT 29 0GT C53 C53 C 0 1 Y N N 32.296 66.967 16.915 5.746 -2.147 -0.325 C53 0GT 30 0GT C55 C55 C 0 1 N N N 31.468 65.481 21.028 8.304 1.271 -0.474 C55 0GT 31 0GT C56 C56 C 0 1 N N N 32.694 64.883 21.791 8.586 1.757 0.949 C56 0GT 32 0GT C60 C60 C 0 1 N N N 30.915 66.634 21.923 9.621 0.893 -1.154 C60 0GT 33 0GT C64 C64 C 0 1 N N N 30.360 64.379 20.976 7.621 2.386 -1.268 C64 0GT 34 0GT O68 O68 O 0 1 N N N 28.412 69.740 19.376 0.907 -1.747 -1.443 O68 0GT 35 0GT H1 H1 H 0 1 N N N 28.697 76.913 17.162 -6.407 1.227 -2.177 H1 0GT 36 0GT H2 H2 H 0 1 N N N 28.506 79.588 18.584 -5.699 2.163 0.045 H2 0GT 37 0GT H3 H3 H 0 1 N N N 27.366 78.254 18.969 -7.398 2.104 0.573 H3 0GT 38 0GT H4 H4 H 0 1 N N N 30.578 79.548 20.125 -8.392 -0.270 1.178 H4 0GT 39 0GT H5 H5 H 0 1 N N N 31.884 77.850 21.394 -7.375 -2.588 1.460 H5 0GT 40 0GT H6 H6 H 0 1 N N N 28.001 75.266 18.742 -3.808 0.580 -0.906 H6 0GT 41 0GT H7 H7 H 0 1 N N N 30.769 73.006 21.210 -2.704 -3.460 -0.153 H7 0GT 42 0GT H8 H8 H 0 1 N N N 31.962 75.123 21.846 -4.891 -3.907 0.868 H8 0GT 43 0GT H9 H9 H 0 1 N N N 27.667 72.964 18.974 -1.413 -2.075 -1.656 H9 0GT 44 0GT H10 H10 H 0 1 N N N 28.323 72.131 20.423 -1.875 -0.385 -1.971 H10 0GT 45 0GT H11 H11 H 0 1 N N N 30.378 71.523 19.169 -0.787 -1.417 0.685 H11 0GT 46 0GT H12 H12 H 0 1 N N N 27.847 70.732 17.620 0.604 0.294 -1.411 H12 0GT 47 0GT H13 H13 H 0 1 N N N 30.533 69.324 17.912 1.498 -1.086 1.148 H13 0GT 48 0GT H14 H14 H 0 1 N N N 29.332 70.458 15.350 2.237 1.234 1.719 H14 0GT 49 0GT H15 H15 H 0 1 N N N 30.802 69.432 15.456 1.518 1.814 0.196 H15 0GT 50 0GT H16 H16 H 0 1 N N N 30.410 73.523 17.625 -1.231 1.416 -0.364 H16 0GT 51 0GT H17 H17 H 0 1 N N N 29.084 72.769 16.677 -2.292 0.577 0.795 H17 0GT 52 0GT H18 H18 H 0 1 N N N 28.213 68.376 16.467 3.246 0.409 -0.661 H18 0GT 53 0GT H20 H20 H 0 1 N N N 29.104 66.178 16.440 3.970 -0.077 1.608 H20 0GT 54 0GT H21 H21 H 0 1 N N N 30.090 67.331 15.476 3.670 -1.794 1.250 H21 0GT 55 0GT H22 H22 H 0 1 N N N 29.748 66.144 19.032 5.815 1.107 0.562 H22 0GT 56 0GT H23 H23 H 0 1 N N N 33.992 66.004 19.734 8.805 -1.217 -1.399 H23 0GT 57 0GT H24 H24 H 0 1 N N N 34.397 66.836 17.429 7.330 -3.187 -1.316 H24 0GT 58 0GT H25 H25 H 0 1 N N N 32.474 67.328 15.913 5.100 -3.012 -0.285 H25 0GT 59 0GT H26 H26 H 0 1 N N N 32.376 64.541 22.787 9.072 0.963 1.515 H26 0GT 60 0GT H27 H27 H 0 1 N N N 33.100 64.032 21.224 9.239 2.629 0.912 H27 0GT 61 0GT H28 H28 H 0 1 N N N 33.470 65.655 21.900 7.648 2.027 1.434 H28 0GT 62 0GT H29 H29 H 0 1 N N N 30.674 66.240 22.921 9.420 0.546 -2.168 H29 0GT 63 0GT H30 H30 H 0 1 N N N 31.675 67.424 22.014 10.274 1.765 -1.191 H30 0GT 64 0GT H31 H31 H 0 1 N N N 30.006 67.051 21.464 10.107 0.098 -0.588 H31 0GT 65 0GT H32 H32 H 0 1 N N N 30.132 64.039 21.997 6.683 2.656 -0.784 H32 0GT 66 0GT H33 H33 H 0 1 N N N 29.451 64.795 20.517 8.275 3.258 -1.305 H33 0GT 67 0GT H34 H34 H 0 1 N N N 30.717 63.528 20.377 7.420 2.040 -2.282 H34 0GT 68 0GT H35 H35 H 0 1 N N N 27.873 70.283 19.939 1.782 -1.736 -1.854 H35 0GT 69 # 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 0GT O39 S34 DOUB N N 1 0GT C31 S34 SING N N 2 0GT C31 C29 SING N N 3 0GT S34 O38 DOUB N N 4 0GT S34 C35 SING N N 5 0GT F4 C2 SING N N 6 0GT F1 C2 SING N N 7 0GT C42 N40 SING N N 8 0GT C42 C45 SING N N 9 0GT C53 C45 DOUB Y N 10 0GT C53 C51 SING Y N 11 0GT N40 C29 SING N N 12 0GT C2 C5 SING N N 13 0GT C29 C27 SING N N 14 0GT C35 C25 SING N N 15 0GT C45 C46 SING Y N 16 0GT C51 C49 DOUB Y N 17 0GT C27 C25 SING N N 18 0GT C27 O68 SING N N 19 0GT C5 C8 SING N N 20 0GT C25 C22 SING N N 21 0GT C46 C48 DOUB Y N 22 0GT C49 C48 SING Y N 23 0GT C15 C14 DOUB Y N 24 0GT C15 C17 SING Y N 25 0GT C8 C14 SING Y N 26 0GT C8 C9 DOUB Y N 27 0GT C22 C17 SING N N 28 0GT C48 C55 SING N N 29 0GT C14 C13 SING Y N 30 0GT C17 C18 DOUB Y N 31 0GT C9 N11 SING Y N 32 0GT C13 N11 SING Y N 33 0GT C13 C20 DOUB Y N 34 0GT C18 C20 SING Y N 35 0GT C64 C55 SING N N 36 0GT C55 C56 SING N N 37 0GT C55 C60 SING N N 38 0GT C2 H1 SING N N 39 0GT C5 H2 SING N N 40 0GT C5 H3 SING N N 41 0GT C9 H4 SING N N 42 0GT N11 H5 SING N N 43 0GT C15 H6 SING N N 44 0GT C18 H7 SING N N 45 0GT C20 H8 SING N N 46 0GT C22 H9 SING N N 47 0GT C22 H10 SING N N 48 0GT C25 H11 SING N N 49 0GT C27 H12 SING N N 50 0GT C29 H13 SING N N 51 0GT C31 H14 SING N N 52 0GT C31 H15 SING N N 53 0GT C35 H16 SING N N 54 0GT C35 H17 SING N N 55 0GT N40 H18 SING N N 56 0GT C42 H20 SING N N 57 0GT C42 H21 SING N N 58 0GT C46 H22 SING N N 59 0GT C49 H23 SING N N 60 0GT C51 H24 SING N N 61 0GT C53 H25 SING N N 62 0GT C56 H26 SING N N 63 0GT C56 H27 SING N N 64 0GT C56 H28 SING N N 65 0GT C60 H29 SING N N 66 0GT C60 H30 SING N N 67 0GT C60 H31 SING N N 68 0GT C64 H32 SING N N 69 0GT C64 H33 SING N N 70 0GT C64 H34 SING N N 71 0GT O68 H35 SING N N 72 # 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 0GT SMILES ACDLabs 12.01 "O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(C)(C)C)C2)Cc4ccc3ncc(c3c4)CC(F)F" 0GT InChI InChI 1.03 "InChI=1S/C27H34F2N2O3S/c1-27(2,3)21-6-4-5-18(10-21)13-30-24-16-35(33,34)15-20(26(24)32)9-17-7-8-23-22(11-17)19(14-31-23)12-25(28)29/h4-8,10-11,14,20,24-26,30-32H,9,12-13,15-16H2,1-3H3/t20-,24+,26+/m1/s1" 0GT InChIKey InChI 1.03 OOZZVYSXZBAROL-PSUQPPDWSA-N 0GT SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1" 0GT SMILES CACTVS 3.370 "CC(C)(C)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3ccc4[nH]cc(CC(F)F)c4c3)[CH]2O)c1" 0GT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)F" 0GT SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3ccc4c(c3)c(c[nH]4)CC(F)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 0GT "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide" 0GT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4S,5R)-3-[[3-[2,2-bis(fluoranyl)ethyl]-1H-indol-5-yl]methyl]-5-[(3-tert-butylphenyl)methylamino]-1,1-bis(oxidanylidene)thian-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0GT "Create component" 2012-01-11 RCSB 0GT "Initial release" 2012-11-16 RCSB #