data_603 # _chem_comp.id 603 _chem_comp.name "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 N3 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-07 _chem_comp.pdbx_modified_date 2016-03-25 _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 523.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 603 _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 5HFU _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 603 C1 C1 C 0 1 N N N 81.318 -26.506 -41.570 7.595 3.972 -1.288 C1 603 1 603 C2 C2 C 0 1 Y N N 77.093 -22.035 -48.493 -9.770 3.194 0.473 C2 603 2 603 C3 C3 C 0 1 Y N N 77.340 -20.718 -48.151 -10.170 1.870 0.525 C3 603 3 603 C4 C4 C 0 1 Y N N 77.212 -23.069 -47.595 -8.435 3.512 0.306 C4 603 4 603 C5 C5 C 0 1 Y N N 79.093 -19.859 -42.791 -6.343 -2.251 0.055 C5 603 5 603 C6 C6 C 0 1 Y N N 80.457 -27.624 -39.576 7.023 1.589 -1.365 C6 603 6 603 C7 C7 C 0 1 Y N N 79.469 -28.046 -41.698 6.761 2.809 0.702 C7 603 7 603 C8 C8 C 0 1 Y N N 77.714 -20.379 -46.871 -9.236 0.860 0.410 C8 603 8 603 C9 C9 C 0 1 Y N N 77.586 -22.719 -46.323 -7.493 2.510 0.189 C9 603 9 603 C10 C10 C 0 1 Y N N 78.701 -19.963 -44.111 -7.280 -1.241 0.170 C10 603 10 603 C11 C11 C 0 1 Y N N 79.004 -20.942 -41.945 -5.008 -1.945 -0.113 C11 603 11 603 C12 C12 C 0 1 Y N N 79.564 -28.494 -38.996 6.569 0.447 -0.741 C12 603 12 603 C13 C13 C 0 1 Y N N 78.573 -28.924 -41.132 6.297 1.661 1.312 C13 603 13 603 C14 C14 C 0 1 Y N N 78.121 -22.244 -43.752 -5.537 0.410 -0.052 C14 603 14 603 C15 C15 C 0 1 Y N N 80.409 -27.400 -40.933 7.123 2.782 -0.646 C15 603 15 603 C16 C16 C 0 1 Y N N 77.831 -21.403 -45.961 -7.890 1.176 0.241 C16 603 16 603 C17 C17 C 0 1 Y N N 78.217 -21.162 -44.597 -6.881 0.094 0.117 C17 603 17 603 C18 C18 C 0 1 Y N N 78.503 -22.122 -42.446 -4.597 -0.611 -0.173 C18 603 18 603 C19 C19 C 0 1 Y N N 78.636 -29.129 -39.778 6.206 0.481 0.594 C19 603 19 603 C20 C20 C 0 1 N N N 78.373 -23.328 -41.641 -3.166 -0.284 -0.353 C20 603 20 603 C21 C21 C 0 1 N N R 76.967 -25.375 -41.594 -0.841 -0.949 -0.648 C21 603 21 603 C22 C22 C 0 1 N N R 75.794 -25.841 -42.405 -0.132 -2.112 -1.349 C22 603 22 603 C23 C23 C 0 1 N N S 75.641 -27.304 -42.173 1.362 -1.793 -1.460 C23 603 23 603 C24 C24 C 0 1 N N R 75.408 -27.662 -40.729 1.924 -1.529 -0.060 C24 603 24 603 C25 C25 C 0 1 N N S 76.761 -25.732 -40.137 -0.193 -0.717 0.720 C25 603 25 603 C26 C26 C 0 1 N N N 75.673 -29.147 -40.738 3.403 -1.151 -0.168 C26 603 26 603 N27 N1 N 0 1 N N N 82.060 -25.792 -42.104 7.969 4.916 -1.797 N27 603 27 603 N28 N2 N 0 1 N N N 77.158 -23.956 -41.799 -2.258 -1.273 -0.470 N28 603 28 603 N29 N3 N 0 1 N N N 75.939 -29.602 -39.371 3.971 -1.015 1.176 N29 603 29 603 O30 O1 O 0 1 N N N 79.318 -23.663 -40.940 -2.809 0.877 -0.394 O30 603 30 603 O31 O2 O 0 1 N N N 77.763 -31.521 -39.679 6.134 -2.074 0.638 O31 603 31 603 O32 O3 O 0 1 N N N 77.641 -30.090 -37.592 5.841 -0.807 2.772 O32 603 32 603 O33 O4 O 0 1 N N N 76.360 -27.073 -39.842 1.201 -0.457 0.547 O33 603 33 603 O34 O5 O 0 1 N N N 76.172 -25.788 -43.767 -0.682 -2.288 -2.657 O34 603 34 603 O35 O6 O 0 1 N N N 74.536 -27.734 -42.948 2.045 -2.903 -2.047 O35 603 35 603 O36 O7 O 0 1 N N N 76.020 -24.738 -39.461 -0.364 -1.881 1.531 O36 603 36 603 S37 S1 S 0 1 N N N 77.494 -30.253 -39.027 5.614 -0.980 1.380 S37 603 37 603 H1 H1 H 0 1 N N N 76.795 -22.260 -49.506 -10.505 3.981 0.559 H1 603 38 603 H2 H2 H 0 1 N N N 77.238 -19.945 -48.899 -11.214 1.627 0.656 H2 603 39 603 H3 H3 H 0 1 N N N 77.022 -24.095 -47.874 -8.128 4.547 0.266 H3 603 40 603 H4 H4 H 0 1 N N N 79.473 -18.919 -42.418 -6.657 -3.283 0.101 H4 603 41 603 H5 H5 H 0 1 N N N 81.193 -27.118 -38.969 7.306 1.561 -2.407 H5 603 42 603 H6 H6 H 0 1 N N N 79.432 -27.862 -42.762 6.831 3.729 1.263 H6 603 43 603 H7 H7 H 0 1 N N N 77.907 -19.353 -46.593 -9.549 -0.173 0.451 H7 603 44 603 H8 H8 H 0 1 N N N 77.693 -23.494 -45.578 -6.451 2.760 0.057 H8 603 45 603 H9 H9 H 0 1 N N N 78.773 -19.106 -44.764 -8.323 -1.487 0.301 H9 603 46 603 H10 H10 H 0 1 N N N 79.319 -20.867 -40.915 -4.280 -2.738 -0.198 H10 603 47 603 H11 H11 H 0 1 N N N 79.594 -28.675 -37.932 6.495 -0.477 -1.295 H11 603 48 603 H12 H12 H 0 1 N N N 77.841 -29.437 -41.738 6.017 1.680 2.355 H12 603 49 603 H13 H13 H 0 1 N N N 77.745 -23.187 -44.120 -5.225 1.443 -0.097 H13 603 50 603 H14 H14 H 0 1 N N N 77.861 -25.908 -41.950 -0.747 -0.047 -1.253 H14 603 51 603 H15 H15 H 0 1 N N N 74.877 -25.279 -42.176 -0.269 -3.025 -0.769 H15 603 52 603 H16 H16 H 0 1 N N N 76.554 -27.813 -42.515 1.500 -0.909 -2.081 H16 603 53 603 H17 H17 H 0 1 N N N 74.371 -27.448 -40.430 1.822 -2.428 0.548 H17 603 54 603 H18 H18 H 0 1 N N N 77.772 -25.654 -39.711 -0.665 0.137 1.205 H18 603 55 603 H19 H19 H 0 1 N N N 74.793 -29.674 -41.136 3.938 -1.929 -0.711 H19 603 56 603 H20 H20 H 0 1 N N N 76.546 -29.360 -41.372 3.498 -0.205 -0.701 H20 603 57 603 H21 H21 H 0 1 N N N 76.369 -23.404 -42.069 -2.543 -2.200 -0.437 H21 603 58 603 H22 H22 H 0 1 N N N 75.804 -28.818 -38.765 3.385 -0.945 1.945 H22 603 59 603 H23 H23 H 0 1 N N N 76.298 -24.883 -44.026 -0.274 -3.006 -3.161 H23 603 60 603 H24 H24 H 0 1 N N N 74.407 -28.667 -42.825 1.735 -3.130 -2.935 H24 603 61 603 H25 H25 H 0 1 N N N 75.908 -24.990 -38.552 0.023 -1.805 2.414 H25 603 62 # 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 603 C2 C3 DOUB Y N 1 603 C2 C4 SING Y N 2 603 C3 C8 SING Y N 3 603 C4 C9 DOUB Y N 4 603 C8 C16 DOUB Y N 5 603 C9 C16 SING Y N 6 603 C16 C17 SING N N 7 603 C17 C10 DOUB Y N 8 603 C17 C14 SING Y N 9 603 C10 C5 SING Y N 10 603 O34 C22 SING N N 11 603 C14 C18 DOUB Y N 12 603 O35 C23 SING N N 13 603 C5 C11 DOUB Y N 14 603 C18 C11 SING Y N 15 603 C18 C20 SING N N 16 603 C22 C23 SING N N 17 603 C22 C21 SING N N 18 603 C23 C24 SING N N 19 603 N27 C1 TRIP N N 20 603 N28 C20 SING N N 21 603 N28 C21 SING N N 22 603 C7 C13 DOUB Y N 23 603 C7 C15 SING Y N 24 603 C20 O30 DOUB N N 25 603 C21 C25 SING N N 26 603 C1 C15 SING N N 27 603 C13 C19 SING Y N 28 603 C15 C6 DOUB Y N 29 603 C26 C24 SING N N 30 603 C26 N29 SING N N 31 603 C24 O33 SING N N 32 603 C25 O33 SING N N 33 603 C25 O36 SING N N 34 603 C19 S37 SING N N 35 603 C19 C12 DOUB Y N 36 603 O31 S37 DOUB N N 37 603 C6 C12 SING Y N 38 603 N29 S37 SING N N 39 603 S37 O32 DOUB N N 40 603 C2 H1 SING N N 41 603 C3 H2 SING N N 42 603 C4 H3 SING N N 43 603 C5 H4 SING N N 44 603 C6 H5 SING N N 45 603 C7 H6 SING N N 46 603 C8 H7 SING N N 47 603 C9 H8 SING N N 48 603 C10 H9 SING N N 49 603 C11 H10 SING N N 50 603 C12 H11 SING N N 51 603 C13 H12 SING N N 52 603 C14 H13 SING N N 53 603 C21 H14 SING N N 54 603 C22 H15 SING N N 55 603 C23 H16 SING N N 56 603 C24 H17 SING N N 57 603 C25 H18 SING N N 58 603 C26 H19 SING N N 59 603 C26 H20 SING N N 60 603 N28 H21 SING N N 61 603 N29 H22 SING N N 62 603 O34 H23 SING N N 63 603 O35 H24 SING N N 64 603 O36 H25 SING N N 65 # 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 603 InChI InChI 1.03 "InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1" 603 InChIKey InChI 1.03 MPZFVCYRXPGUGA-YLLXKFEGSA-N 603 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4" 603 SMILES CACTVS 3.385 "O[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)C#N)[CH](O)[CH](O)[CH]1NC(=O)c3cccc(c3)c4ccccc4" 603 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O" 603 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2cccc(c2)C(=O)NC3C(C(C(OC3O)CNS(=O)(=O)c4ccc(cc4)C#N)O)O" # 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 603 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 603 "Create component" 2016-01-07 RCSB 603 "Initial release" 2016-03-30 RCSB #