data_9Y9 # _chem_comp.id 9Y9 _chem_comp.name "tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H33 F N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-24 _chem_comp.pdbx_modified_date 2011-09-23 _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 492.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9Y9 _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 3TH9 _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 9Y9 C1 C1 C 0 1 Y N N 16.356 18.550 2.036 3.746 2.908 1.310 C1 9Y9 1 9Y9 C2 C2 C 0 1 Y N N 17.445 18.367 2.885 4.102 3.165 -0.004 C2 9Y9 2 9Y9 C3 C3 C 0 1 Y N N 17.447 18.715 4.263 4.137 2.140 -0.924 C3 9Y9 3 9Y9 C4 C4 C 0 1 Y N N 15.211 19.138 2.608 3.464 1.610 1.685 C4 9Y9 4 9Y9 F5 F5 F 0 1 N N N 18.519 17.827 2.430 4.416 4.423 -0.384 F5 9Y9 5 9Y9 C6 C6 C 0 1 Y N N 16.299 19.301 4.864 3.840 0.824 -0.558 C6 9Y9 6 9Y9 C7 C7 C 0 1 Y N N 15.193 19.505 3.975 3.547 0.580 0.766 C7 9Y9 7 9Y9 S8 S8 S 0 1 N N N 13.717 20.236 4.580 3.348 -1.078 1.330 S8 9Y9 8 9Y9 C9 C9 C 0 1 N N N 16.342 19.683 6.345 3.835 -0.163 -1.705 C9 9Y9 9 9Y9 N10 N10 N 0 1 N N N 14.221 21.664 5.262 2.364 -1.820 0.217 N10 9Y9 10 9Y9 C11 C11 C 0 1 N N S 16.189 21.175 6.678 4.239 -1.576 -1.304 C11 9Y9 11 9Y9 C12 C12 C 0 1 N N N 14.770 21.700 6.619 2.990 -2.404 -0.936 C12 9Y9 12 9Y9 C13 C13 C 0 1 N N N 16.663 21.515 8.126 4.966 -2.247 -2.471 C13 9Y9 13 9Y9 C14 C14 C 0 1 N N N 14.472 22.832 4.399 0.913 -1.876 0.403 C14 9Y9 14 9Y9 O15 O15 O 0 1 N N N 13.293 19.386 5.632 2.610 -1.009 2.542 O15 9Y9 15 9Y9 O16 O16 O 0 1 N N N 12.837 20.589 3.497 4.622 -1.699 1.224 O16 9Y9 16 9Y9 C17 C17 C 0 1 N N R 13.464 23.921 4.709 0.257 -0.715 -0.346 C17 9Y9 17 9Y9 C18 C18 C 0 1 N N S 11.976 23.700 4.436 -1.245 -0.700 -0.050 C18 9Y9 18 9Y9 N19 N19 N 0 1 N N N 11.175 24.725 5.181 -1.853 0.480 -0.670 N19 9Y9 19 9Y9 C20 C20 C 0 1 N N N 11.592 23.608 2.953 -1.889 -1.965 -0.620 C20 9Y9 20 9Y9 C21 C21 C 0 1 Y N N 10.152 23.323 2.831 -3.342 -2.010 -0.223 C21 9Y9 21 9Y9 C22 C22 C 0 1 Y N N 9.689 21.995 3.008 -4.300 -1.434 -1.038 C22 9Y9 22 9Y9 C23 C23 C 0 1 Y N N 8.317 21.748 2.904 -5.633 -1.476 -0.673 C23 9Y9 23 9Y9 C24 C24 C 0 1 Y N N 7.411 22.816 2.649 -6.008 -2.093 0.505 C24 9Y9 24 9Y9 C25 C25 C 0 1 Y N N 7.885 24.123 2.474 -5.051 -2.669 1.319 C25 9Y9 25 9Y9 C26 C26 C 0 1 Y N N 9.264 24.394 2.563 -3.719 -2.633 0.952 C26 9Y9 26 9Y9 C27 C27 C 0 1 N N N 10.698 24.476 6.430 -2.994 0.992 -0.168 C27 9Y9 27 9Y9 O28 O28 O 0 1 N N N 10.896 23.414 7.055 -3.519 0.475 0.798 O28 9Y9 28 9Y9 O29 O29 O 0 1 N N N 10.009 25.559 6.871 -3.553 2.076 -0.738 O29 9Y9 29 9Y9 O30 O30 O 0 1 N N N 13.860 25.163 4.135 0.463 -0.876 -1.750 O30 9Y9 30 9Y9 C31 C31 C 0 1 N N N 9.527 25.660 8.245 -4.782 2.573 -0.145 C31 9Y9 31 9Y9 C32 C32 C 0 1 N N N 10.717 25.658 9.224 -5.853 1.481 -0.201 C32 9Y9 32 9Y9 C33 C33 C 0 1 N N N 8.821 27.027 8.309 -4.525 2.961 1.312 C33 9Y9 33 9Y9 C34 C34 C 0 1 N N N 8.512 24.575 8.553 -5.264 3.800 -0.922 C34 9Y9 34 9Y9 H1 H1 H 0 1 N N N 16.388 18.257 0.997 3.694 3.711 2.030 H1 9Y9 35 9Y9 H3 H3 H 0 1 N N N 18.329 18.533 4.859 4.398 2.358 -1.949 H3 9Y9 36 9Y9 H4 H4 H 0 1 N N N 14.337 19.311 1.997 3.176 1.398 2.704 H4 9Y9 37 9Y9 H9 H9 H 0 1 N N N 15.514 19.154 6.840 2.833 -0.196 -2.132 H9 9Y9 38 9Y9 H9A H9A H 0 1 N N N 17.320 19.363 6.734 4.524 0.191 -2.472 H9A 9Y9 39 9Y9 H11 H11 H 0 1 N N N 16.807 21.646 5.900 4.905 -1.530 -0.442 H11 9Y9 40 9Y9 H12 H12 H 0 1 N N N 14.768 22.743 6.970 3.284 -3.430 -0.710 H12 9Y9 41 9Y9 H12A H12A H 0 0 N N N 14.139 21.076 7.269 2.292 -2.399 -1.772 H12A 9Y9 42 9Y9 H13 H13 H 0 1 N N N 16.532 22.591 8.312 5.856 -1.671 -2.724 H13 9Y9 43 9Y9 H13A H13A H 0 0 N N N 16.066 20.943 8.851 5.256 -3.258 -2.186 H13A 9Y9 44 9Y9 H13B H13B H 0 0 N N N 17.725 21.250 8.236 4.303 -2.289 -3.336 H13B 9Y9 45 9Y9 H14 H14 H 0 1 N N N 15.488 23.211 4.583 0.532 -2.820 0.014 H14 9Y9 46 9Y9 H14A H14A H 0 0 N N N 14.376 22.535 3.344 0.680 -1.801 1.466 H14A 9Y9 47 9Y9 H17 H17 H 0 1 N N N 13.506 23.908 5.808 0.701 0.226 -0.019 H17 9Y9 48 9Y9 H18 H18 H 0 1 N N N 11.730 22.697 4.815 -1.402 -0.666 1.028 H18 9Y9 49 9Y9 HN19 HN19 H 0 0 N N N 10.988 25.608 4.751 -1.434 0.893 -1.441 HN19 9Y9 50 9Y9 H20 H20 H 0 1 N N N 11.819 24.563 2.457 -1.810 -1.955 -1.707 H20 9Y9 51 9Y9 H20A H20A H 0 0 N N N 12.166 22.800 2.476 -1.377 -2.842 -0.226 H20A 9Y9 52 9Y9 H22 H22 H 0 1 N N N 10.380 21.192 3.218 -4.006 -0.951 -1.958 H22 9Y9 53 9Y9 H23 H23 H 0 1 N N N 7.942 20.741 3.018 -6.380 -1.025 -1.309 H23 9Y9 54 9Y9 H24 H24 H 0 1 N N N 6.351 22.618 2.590 -7.050 -2.125 0.790 H24 9Y9 55 9Y9 H25 H25 H 0 1 N N N 7.191 24.925 2.270 -5.345 -3.151 2.240 H25 9Y9 56 9Y9 H26 H26 H 0 1 N N N 9.637 25.399 2.430 -2.971 -3.083 1.588 H26 9Y9 57 9Y9 HO30 HO30 H 0 0 N N N 13.214 25.828 4.342 0.094 -1.694 -2.111 HO30 9Y9 58 9Y9 H32 H32 H 0 1 N N N 10.344 25.734 10.256 -5.510 0.607 0.352 H32 9Y9 59 9Y9 H32A H32A H 0 0 N N N 11.285 24.723 9.108 -6.775 1.854 0.244 H32A 9Y9 60 9Y9 H32B H32B H 0 0 N N N 11.372 26.515 9.007 -6.036 1.205 -1.240 H32B 9Y9 61 9Y9 H33 H33 H 0 1 N N N 8.423 27.187 9.322 -3.763 3.738 1.352 H33 9Y9 62 9Y9 H33A H33A H 0 0 N N N 9.541 27.823 8.068 -5.448 3.333 1.757 H33A 9Y9 63 9Y9 H33B H33B H 0 0 N N N 7.995 27.047 7.583 -4.182 2.086 1.866 H33B 9Y9 64 9Y9 H34 H34 H 0 1 N N N 8.169 24.678 9.593 -5.447 3.523 -1.960 H34 9Y9 65 9Y9 H34A H34A H 0 0 N N N 7.653 24.672 7.872 -6.187 4.172 -0.477 H34A 9Y9 66 9Y9 H34B H34B H 0 0 N N N 8.978 23.588 8.417 -4.501 4.577 -0.882 H34B 9Y9 67 # 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 9Y9 C1 C4 DOUB Y N 1 9Y9 C1 C2 SING Y N 2 9Y9 C1 H1 SING N N 3 9Y9 F5 C2 SING N N 4 9Y9 C2 C3 DOUB Y N 5 9Y9 C3 C6 SING Y N 6 9Y9 C3 H3 SING N N 7 9Y9 C4 C7 SING Y N 8 9Y9 C4 H4 SING N N 9 9Y9 C7 C6 DOUB Y N 10 9Y9 C6 C9 SING N N 11 9Y9 C7 S8 SING N N 12 9Y9 O16 S8 DOUB N N 13 9Y9 S8 N10 SING N N 14 9Y9 S8 O15 DOUB N N 15 9Y9 C9 C11 SING N N 16 9Y9 C9 H9 SING N N 17 9Y9 C9 H9A SING N N 18 9Y9 C14 N10 SING N N 19 9Y9 N10 C12 SING N N 20 9Y9 C12 C11 SING N N 21 9Y9 C11 C13 SING N N 22 9Y9 C11 H11 SING N N 23 9Y9 C12 H12 SING N N 24 9Y9 C12 H12A SING N N 25 9Y9 C13 H13 SING N N 26 9Y9 C13 H13A SING N N 27 9Y9 C13 H13B SING N N 28 9Y9 C14 C17 SING N N 29 9Y9 C14 H14 SING N N 30 9Y9 C14 H14A SING N N 31 9Y9 O30 C17 SING N N 32 9Y9 C18 C17 SING N N 33 9Y9 C17 H17 SING N N 34 9Y9 C20 C18 SING N N 35 9Y9 C18 N19 SING N N 36 9Y9 C18 H18 SING N N 37 9Y9 N19 C27 SING N N 38 9Y9 N19 HN19 SING N N 39 9Y9 C21 C20 SING N N 40 9Y9 C20 H20 SING N N 41 9Y9 C20 H20A SING N N 42 9Y9 C26 C21 DOUB Y N 43 9Y9 C21 C22 SING Y N 44 9Y9 C23 C22 DOUB Y N 45 9Y9 C22 H22 SING N N 46 9Y9 C24 C23 SING Y N 47 9Y9 C23 H23 SING N N 48 9Y9 C25 C24 DOUB Y N 49 9Y9 C24 H24 SING N N 50 9Y9 C25 C26 SING Y N 51 9Y9 C25 H25 SING N N 52 9Y9 C26 H26 SING N N 53 9Y9 C27 O29 SING N N 54 9Y9 C27 O28 DOUB N N 55 9Y9 O29 C31 SING N N 56 9Y9 O30 HO30 SING N N 57 9Y9 C31 C33 SING N N 58 9Y9 C31 C34 SING N N 59 9Y9 C31 C32 SING N N 60 9Y9 C32 H32 SING N N 61 9Y9 C32 H32A SING N N 62 9Y9 C32 H32B SING N N 63 9Y9 C33 H33 SING N N 64 9Y9 C33 H33A SING N N 65 9Y9 C33 H33B SING N N 66 9Y9 C34 H34 SING N N 67 9Y9 C34 H34A SING N N 68 9Y9 C34 H34B SING N N 69 # 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 9Y9 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C" 9Y9 InChI InChI 1.03 "InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1" 9Y9 InChIKey InChI 1.03 KMJVCYPPUACVBA-BULFRSBZSA-N 9Y9 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1" 9Y9 SMILES CACTVS 3.370 "C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1" 9Y9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F" 9Y9 SMILES "OpenEye OEToolkits" 1.7.2 "CC1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)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 9Y9 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate" 9Y9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "tert-butyl N-[(2S,3R)-4-[(2S,4S)-7-fluoranyl-4-methyl-1,1-bis(oxidanylidene)-4,5-dihydro-3H-1$l^{6},2-benzothiazepin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9Y9 "Create component" 2011-08-24 RCSB #