data_526 # _chem_comp.id 526 _chem_comp.name "(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-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 "C28 H37 F N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-26 _chem_comp.pdbx_modified_date 2014-03-28 _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 548.667 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 526 _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 4MC1 _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 526 C1 C1 C 0 1 Y N N 8.959 27.233 8.630 3.448 1.409 -3.411 C1 526 1 526 C2 C2 C 0 1 Y N N 8.316 27.764 7.535 3.687 2.523 -2.625 C2 526 2 526 C3 C3 C 0 1 Y N N 8.449 27.210 6.279 3.763 2.401 -1.254 C3 526 3 526 C4 C4 C 0 1 Y N N 9.224 26.083 6.073 3.602 1.161 -0.627 C4 526 4 526 C5 C5 C 0 1 Y N N 9.861 25.550 7.187 3.419 0.057 -1.428 C5 526 5 526 C6 C6 C 0 1 Y N N 9.731 26.101 8.449 3.310 0.177 -2.802 C6 526 6 526 C7 C7 C 0 1 N N N 9.310 25.623 4.647 3.581 1.224 0.886 C7 526 7 526 C8 C8 C 0 1 N N S 9.477 24.144 4.299 4.110 -0.036 1.559 C8 526 8 526 C9 C9 C 0 1 N N N 10.928 23.684 4.401 2.949 -1.016 1.848 C9 526 9 526 N10 N10 N 0 1 N N N 11.621 24.146 5.618 2.372 -1.437 0.602 N10 526 10 526 S11 S11 S 0 1 N N N 10.880 24.101 7.128 3.380 -1.553 -0.713 S11 526 11 526 C12 C12 C 0 1 N N N 12.885 24.884 5.496 0.946 -1.753 0.495 C12 526 12 526 C13 C13 C 0 1 N N R 13.995 23.947 5.069 0.156 -0.466 0.245 C13 526 13 526 C14 C14 C 0 1 N N S 14.406 22.875 6.074 -1.342 -0.777 0.257 C14 526 14 526 O15 O15 O 0 1 N N N 15.122 24.727 4.690 0.519 0.077 -1.025 O15 526 15 526 C16 C16 C 0 1 N N N 15.118 23.378 7.329 -1.682 -1.695 -0.918 C16 526 16 526 N17 N17 N 0 1 N N N 15.253 21.945 5.360 -2.101 0.470 0.138 N17 526 17 526 C18 C18 C 0 1 N N N 14.829 20.693 4.970 -3.360 0.541 0.614 C18 526 18 526 O19 O19 O 0 1 N N N 15.915 20.053 4.432 -4.057 1.688 0.505 O19 526 19 526 O20 O20 O 0 1 N N N 13.704 20.224 5.098 -3.866 -0.429 1.142 O20 526 20 526 C21 C21 C 0 1 Y N N 15.403 22.240 8.254 -3.132 -2.101 -0.837 C21 526 21 526 C22 C22 C 0 1 Y N N 14.396 21.724 9.053 -3.493 -3.237 -0.138 C22 526 22 526 C23 C23 C 0 1 Y N N 14.662 20.650 9.882 -4.822 -3.609 -0.063 C23 526 23 526 C24 C24 C 0 1 Y N N 15.926 20.097 9.907 -5.790 -2.844 -0.686 C24 526 24 526 C25 C25 C 0 1 Y N N 16.936 20.610 9.113 -5.429 -1.707 -1.385 C25 526 25 526 C26 C26 C 0 1 Y N N 16.672 21.688 8.290 -4.100 -1.333 -1.456 C26 526 26 526 O27 O27 O 0 1 N N N 11.884 24.222 8.145 2.729 -2.399 -1.651 O27 526 27 526 O28 O28 O 0 1 N N N 9.963 22.974 7.125 4.683 -1.805 -0.205 O28 526 28 526 C29 C29 C 0 1 N N N 8.901 23.808 2.915 4.793 0.341 2.875 C29 526 29 526 C30 C30 C 0 1 N N N 7.399 23.955 2.906 5.223 -0.931 3.609 C30 526 30 526 C31 C31 C 0 1 N N N 9.153 22.358 2.528 6.024 1.201 2.582 C31 526 31 526 C32 C32 C 0 1 N N N 9.461 24.681 1.809 3.817 1.129 3.750 C32 526 32 526 F33 F33 F 0 1 N N N 7.566 28.867 7.695 3.847 3.734 -3.203 F33 526 33 526 C34 C34 C 0 1 N N S 15.657 18.788 3.826 -5.407 1.692 1.039 C34 526 34 526 C35 C35 C 0 1 N N N 17.017 18.199 3.522 -6.436 1.364 -0.064 C35 526 35 526 C36 C36 C 0 1 N N N 15.024 19.019 2.477 -5.826 3.124 1.472 C36 526 36 526 O37 O37 O 0 1 N N N 17.308 18.627 2.194 -7.567 2.222 0.130 O37 526 37 526 C38 C38 C 0 1 N N N 16.077 18.567 1.503 -7.363 3.047 1.294 C38 526 38 526 H1 H1 H 0 1 N N N 8.863 27.689 9.604 3.365 1.502 -4.483 H1 526 39 526 H2 H2 H 0 1 N N N 7.939 27.664 5.442 3.951 3.278 -0.654 H2 526 40 526 H3 H3 H 0 1 N N N 10.232 25.647 9.291 3.122 -0.700 -3.403 H3 526 41 526 H4 H4 H 0 1 N N N 10.169 26.147 4.202 4.188 2.071 1.208 H4 526 42 526 H5 H5 H 0 1 N N N 8.384 25.956 4.156 2.555 1.387 1.214 H5 526 43 526 H6 H6 H 0 1 N N N 8.900 23.569 5.038 4.835 -0.519 0.904 H6 526 44 526 H7 H7 H 0 1 N N N 10.943 22.584 4.391 3.330 -1.884 2.385 H7 526 45 526 H8 H8 H 0 1 N N N 11.474 24.066 3.526 2.191 -0.516 2.451 H8 526 46 526 H9 H9 H 0 1 N N N 13.140 25.332 6.468 0.788 -2.443 -0.335 H9 526 47 526 H10 H10 H 0 1 N N N 12.771 25.679 4.745 0.605 -2.214 1.421 H10 526 48 526 H11 H11 H 0 1 N N N 13.636 23.417 4.174 0.383 0.257 1.028 H11 526 49 526 H12 H12 H 0 1 N N N 13.495 22.349 6.394 -1.603 -1.273 1.193 H12 526 50 526 H13 H13 H 0 1 N N N 15.828 24.153 4.419 0.344 -0.514 -1.770 H13 526 51 526 H14 H14 H 0 1 N N N 16.065 23.858 7.041 -1.505 -1.167 -1.855 H14 526 52 526 H15 H15 H 0 1 N N N 14.477 24.110 7.841 -1.054 -2.585 -0.879 H15 526 53 526 H16 H16 H 0 1 N N N 16.188 22.223 5.140 -1.697 1.245 -0.283 H16 526 54 526 H17 H17 H 0 1 N N N 13.408 22.159 9.029 -2.737 -3.835 0.350 H17 526 55 526 H18 H18 H 0 1 N N N 13.882 20.244 10.509 -5.104 -4.497 0.483 H18 526 56 526 H19 H19 H 0 1 N N N 16.129 19.255 10.553 -6.829 -3.135 -0.628 H19 526 57 526 H20 H20 H 0 1 N N N 17.923 20.172 9.136 -6.185 -1.110 -1.872 H20 526 58 526 H21 H21 H 0 1 N N N 17.457 22.101 7.674 -3.818 -0.442 -1.998 H21 526 59 526 H22 H22 H 0 1 N N N 6.964 23.331 3.701 5.919 -1.493 2.986 H22 526 60 526 H23 H23 H 0 1 N N N 7.133 25.008 3.080 5.710 -0.662 4.547 H23 526 61 526 H24 H24 H 0 1 N N N 7.005 23.634 1.931 4.346 -1.544 3.818 H24 526 62 526 H25 H25 H 0 1 N N N 8.758 21.695 3.312 5.709 2.153 2.155 H25 526 63 526 H26 H26 H 0 1 N N N 8.649 22.140 1.575 6.570 1.381 3.508 H26 526 64 526 H27 H27 H 0 1 N N N 10.235 22.191 2.418 6.670 0.681 1.874 H27 526 65 526 H28 H28 H 0 1 N N N 9.295 25.740 2.057 2.940 0.517 3.958 H28 526 66 526 H29 H29 H 0 1 N N N 10.540 24.494 1.705 4.304 1.398 4.687 H29 526 67 526 H30 H30 H 0 1 N N N 8.954 24.443 0.862 3.511 2.035 3.227 H30 526 68 526 H31 H31 H 0 1 N N N 15.052 18.119 4.456 -5.495 0.994 1.872 H31 526 69 526 H32 H32 H 0 1 N N N 16.985 17.101 3.577 -5.997 1.546 -1.045 H32 526 70 526 H33 H33 H 0 1 N N N 17.771 18.580 4.226 -6.743 0.321 0.015 H33 526 71 526 H34 H34 H 0 1 N N N 14.788 20.084 2.332 -5.560 3.314 2.512 H34 526 72 526 H35 H35 H 0 1 N N N 14.107 18.422 2.367 -5.391 3.876 0.814 H35 526 73 526 H36 H36 H 0 1 N N N 16.098 19.234 0.628 -7.822 2.586 2.169 H36 526 74 526 H37 H37 H 0 1 N N N 15.875 17.537 1.174 -7.777 4.042 1.130 H37 526 75 # 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 526 C38 O37 SING N N 1 526 C38 C36 SING N N 2 526 C32 C29 SING N N 3 526 O37 C35 SING N N 4 526 C36 C34 SING N N 5 526 C31 C29 SING N N 6 526 C30 C29 SING N N 7 526 C29 C8 SING N N 8 526 C35 C34 SING N N 9 526 C34 O19 SING N N 10 526 C8 C9 SING N N 11 526 C8 C7 SING N N 12 526 C9 N10 SING N N 13 526 O19 C18 SING N N 14 526 C7 C4 SING N N 15 526 O15 C13 SING N N 16 526 C18 O20 DOUB N N 17 526 C18 N17 SING N N 18 526 C13 C12 SING N N 19 526 C13 C14 SING N N 20 526 N17 C14 SING N N 21 526 C12 N10 SING N N 22 526 N10 S11 SING N N 23 526 C4 C3 DOUB Y N 24 526 C4 C5 SING Y N 25 526 C14 C16 SING N N 26 526 C3 C2 SING Y N 27 526 O28 S11 DOUB N N 28 526 S11 C5 SING N N 29 526 S11 O27 DOUB N N 30 526 C5 C6 DOUB Y N 31 526 C16 C21 SING N N 32 526 C2 F33 SING N N 33 526 C2 C1 DOUB Y N 34 526 C21 C26 DOUB Y N 35 526 C21 C22 SING Y N 36 526 C26 C25 SING Y N 37 526 C6 C1 SING Y N 38 526 C22 C23 DOUB Y N 39 526 C25 C24 DOUB Y N 40 526 C23 C24 SING Y N 41 526 C1 H1 SING N N 42 526 C3 H2 SING N N 43 526 C6 H3 SING N N 44 526 C7 H4 SING N N 45 526 C7 H5 SING N N 46 526 C8 H6 SING N N 47 526 C9 H7 SING N N 48 526 C9 H8 SING N N 49 526 C12 H9 SING N N 50 526 C12 H10 SING N N 51 526 C13 H11 SING N N 52 526 C14 H12 SING N N 53 526 O15 H13 SING N N 54 526 C16 H14 SING N N 55 526 C16 H15 SING N N 56 526 N17 H16 SING N N 57 526 C22 H17 SING N N 58 526 C23 H18 SING N N 59 526 C24 H19 SING N N 60 526 C25 H20 SING N N 61 526 C26 H21 SING N N 62 526 C30 H22 SING N N 63 526 C30 H23 SING N N 64 526 C30 H24 SING N N 65 526 C31 H25 SING N N 66 526 C31 H26 SING N N 67 526 C31 H27 SING N N 68 526 C32 H28 SING N N 69 526 C32 H29 SING N N 70 526 C32 H30 SING N N 71 526 C34 H31 SING N N 72 526 C35 H32 SING N N 73 526 C35 H33 SING N N 74 526 C36 H34 SING N N 75 526 C36 H35 SING N N 76 526 C38 H36 SING N N 77 526 C38 H37 SING N N 78 # 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 526 SMILES ACDLabs 12.01 "O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN4CC(Cc3c(ccc(F)c3)S4(=O)=O)C(C)(C)C" 526 InChI InChI 1.03 "InChI=1S/C28H37FN2O6S/c1-28(2,3)21-14-20-15-22(29)9-10-26(20)38(34,35)31(16-21)17-25(32)24(13-19-7-5-4-6-8-19)30-27(33)37-23-11-12-36-18-23/h4-10,15,21,23-25,32H,11-14,16-18H2,1-3H3,(H,30,33)/t21-,23+,24+,25-/m1/s1" 526 InChIKey InChI 1.03 UFKSXFTUEDJJKI-DDKRZIBASA-N 526 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1" 526 SMILES CACTVS 3.385 "CC(C)(C)[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOC3)[S](=O)(=O)c4ccc(F)cc4C1" 526 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)[C@@H]1Cc2cc(ccc2S(=O)(=O)N(C1)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)O)F" 526 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C1Cc2cc(ccc2S(=O)(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC4CCOC4)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 526 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate" 526 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoranyl-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 526 "Create component" 2013-08-26 RCSB 526 "Initial release" 2014-04-02 RCSB #