data_G07 # _chem_comp.id G07 _chem_comp.name "4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H36 N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-13 _chem_comp.pdbx_modified_date 2013-07-19 _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 576.658 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G07 _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 4I8W _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 G07 O22 O22 O 0 1 N N N 8.401 15.223 2.677 3.304 -1.520 -0.258 O22 G07 1 G07 C21 C21 C 0 1 N N N 8.176 16.388 2.894 2.888 -0.379 -0.265 C21 G07 2 G07 O23 O23 O 0 1 N N N 8.570 16.800 4.142 3.737 0.646 -0.469 O23 G07 3 G07 C24 C24 C 0 1 N N R 8.101 16.130 5.347 5.135 0.313 -0.672 C24 G07 4 G07 C31 C31 C 0 1 N N S 6.809 16.664 6.003 6.042 1.452 -0.159 C31 G07 5 G07 C30 C30 C 0 1 N N N 5.735 17.306 5.210 5.156 2.653 0.236 C30 G07 6 G07 C29 C29 C 0 1 N N N 5.815 18.772 5.641 5.452 3.714 -0.846 C29 G07 7 G07 O28 O28 O 0 1 N N N 7.030 18.879 6.408 6.766 3.380 -1.341 O28 G07 8 G07 C27 C27 C 0 1 N N R 7.329 17.658 6.923 6.790 1.940 -1.432 C27 G07 9 G07 O26 O26 O 0 1 N N N 8.709 17.459 7.082 5.947 1.535 -2.531 O26 G07 10 G07 C25 C25 C 0 1 N N N 8.998 16.146 6.637 5.456 0.224 -2.180 C25 G07 11 G07 N20 N20 N 0 1 N N N 8.471 17.425 2.078 1.575 -0.139 -0.075 N20 G07 12 G07 C19 C19 C 0 1 N N S 8.560 17.305 0.636 0.650 -1.254 0.140 C19 G07 13 G07 C32 C32 C 0 1 N N N 7.616 18.302 0.054 0.646 -1.633 1.622 C32 G07 14 G07 C38 C38 C 0 1 Y N N 6.230 18.005 0.606 2.003 -2.160 2.011 C38 G07 15 G07 C37 C37 C 0 1 Y N N 5.624 16.791 0.283 2.279 -3.510 1.898 C37 G07 16 G07 C36 C36 C 0 1 Y N N 4.348 16.494 0.785 3.524 -3.994 2.254 C36 G07 17 G07 C35 C35 C 0 1 Y N N 3.716 17.407 1.595 4.494 -3.127 2.722 C35 G07 18 G07 C34 C34 C 0 1 Y N N 4.306 18.609 1.934 4.219 -1.777 2.833 C34 G07 19 G07 C33 C33 C 0 1 Y N N 5.568 18.927 1.439 2.975 -1.293 2.474 C33 G07 20 G07 C17 C17 C 0 1 N N R 10.017 17.665 0.180 -0.759 -0.837 -0.284 C17 G07 21 G07 O18 O18 O 0 1 N N N 10.264 18.993 0.462 -1.224 0.210 0.571 O18 G07 22 G07 C16 C16 C 0 1 N N N 10.394 17.293 -1.274 -1.701 -2.039 -0.177 C16 G07 23 G07 N11 N11 N 0 1 N N N 10.385 15.816 -1.280 -3.016 -1.678 -0.712 N11 G07 24 G07 C12 C12 C 0 1 N N N 11.679 15.302 -1.747 -3.235 -1.653 -2.161 C12 G07 25 G07 C13 C13 C 0 1 N N N 12.536 14.760 -0.603 -3.632 -3.049 -2.641 C13 G07 26 G07 C15 C15 C 0 1 N N N 13.038 13.414 -1.016 -3.994 -2.994 -4.127 C15 G07 27 G07 C14 C14 C 0 1 N N N 11.703 14.602 0.632 -2.461 -4.012 -2.437 C14 G07 28 G07 S8 S8 S 0 1 N N N 9.101 15.205 -2.191 -4.254 -1.300 0.319 S8 G07 29 G07 O9 O9 O 0 1 N N N 7.932 16.023 -2.184 -5.455 -1.683 -0.338 O9 G07 30 G07 O10 O10 O 0 1 N N N 8.663 13.935 -1.679 -3.877 -1.793 1.597 O10 G07 31 G07 C5 C5 C 0 1 Y N N 9.658 15.070 -3.903 -4.301 0.456 0.457 C5 G07 32 G07 C4 C4 C 0 1 Y N N 10.126 13.855 -4.347 -4.973 1.204 -0.494 C4 G07 33 G07 C3 C3 C 0 1 Y N N 10.570 13.718 -5.667 -5.013 2.579 -0.392 C3 G07 34 G07 C6 C6 C 0 1 Y N N 9.564 16.244 -4.675 -3.670 1.081 1.518 C6 G07 35 G07 C7 C7 C 0 1 Y N N 10.031 16.090 -5.999 -3.703 2.455 1.632 C7 G07 36 G07 C2 C2 C 0 1 Y N N 10.508 14.856 -6.476 -4.374 3.216 0.673 C2 G07 37 G07 C1 C1 C 0 1 N N N 10.965 14.801 -7.776 -4.412 4.688 0.789 C1 G07 38 G07 O1 O1 O 0 1 N N N 10.870 15.968 -8.208 -3.860 5.239 1.719 O1 G07 39 G07 O2 O2 O 0 1 N N N 11.377 13.661 -8.076 -5.061 5.420 -0.139 O2 G07 40 G07 H3 H3 H 0 1 N N N 7.922 15.073 5.101 5.380 -0.624 -0.172 H3 G07 41 G07 H4 H4 H 0 1 N N N 6.366 15.841 6.584 6.716 1.131 0.635 H4 G07 42 G07 H5 H5 H 0 1 N N N 4.753 16.876 5.454 4.103 2.373 0.218 H5 G07 43 G07 H6 H6 H 0 1 N N N 5.924 17.201 4.131 5.436 3.025 1.222 H6 G07 44 G07 H7 H7 H 0 1 N N N 5.856 19.430 4.761 4.717 3.653 -1.648 H7 G07 45 G07 H8 H8 H 0 1 N N N 4.945 19.040 6.259 5.455 4.712 -0.407 H8 G07 46 G07 H9 H9 H 0 1 N N N 6.830 17.530 7.895 7.802 1.543 -1.503 H9 G07 47 G07 H10 H10 H 0 1 N N N 8.687 15.384 7.367 6.222 -0.530 -2.362 H10 G07 48 G07 H11 H11 H 0 1 N N N 10.064 16.014 6.401 4.554 -0.007 -2.747 H11 G07 49 G07 H12 H12 H 0 1 N N N 8.636 18.321 2.490 1.243 0.773 -0.081 H12 G07 50 G07 H14 H14 H 0 1 N N N 8.308 16.288 0.302 0.970 -2.111 -0.453 H14 G07 51 G07 H15 H15 H 0 1 N N N 7.609 18.215 -1.043 0.412 -0.754 2.222 H15 G07 52 G07 H16 H16 H 0 1 N N N 7.923 19.319 0.339 -0.107 -2.403 1.798 H16 G07 53 G07 H17 H17 H 0 1 N N N 6.135 16.082 -0.351 1.521 -4.188 1.533 H17 G07 54 G07 H18 H18 H 0 1 N N N 3.868 15.559 0.538 3.739 -5.049 2.167 H18 G07 55 G07 H19 H19 H 0 1 N N N 2.732 17.178 1.977 5.466 -3.505 3.001 H19 G07 56 G07 H20 H20 H 0 1 N N N 3.789 19.301 2.582 4.976 -1.100 3.199 H20 G07 57 G07 H21 H21 H 0 1 N N N 6.033 19.869 1.691 2.761 -0.238 2.557 H21 G07 58 G07 H22 H22 H 0 1 N N N 10.679 17.063 0.819 -0.739 -0.483 -1.314 H22 G07 59 G07 H23 H23 H 0 1 N N N 10.019 19.177 1.361 -1.335 -0.056 1.494 H23 G07 60 G07 H24 H24 H 0 1 N N N 11.392 17.679 -1.530 -1.292 -2.872 -0.748 H24 G07 61 G07 H25 H25 H 0 1 N N N 9.654 17.691 -1.984 -1.801 -2.329 0.869 H25 G07 62 G07 H26 H26 H 0 1 N N N 11.498 14.491 -2.468 -4.032 -0.947 -2.395 H26 G07 63 G07 H27 H27 H 0 1 N N N 12.226 16.118 -2.242 -2.317 -1.344 -2.661 H27 G07 64 G07 H28 H28 H 0 1 N N N 13.379 15.441 -0.411 -4.493 -3.399 -2.071 H28 G07 65 G07 H29 H29 H 0 1 N N N 13.661 12.992 -0.213 -3.134 -2.645 -4.698 H29 G07 66 G07 H30 H30 H 0 1 N N N 12.184 12.747 -1.206 -4.278 -3.989 -4.469 H30 G07 67 G07 H31 H31 H 0 1 N N N 13.638 13.512 -1.933 -4.829 -2.308 -4.272 H31 G07 68 G07 H32 H32 H 0 1 N N N 12.328 14.212 1.449 -1.563 -3.593 -2.892 H32 G07 69 G07 H33 H33 H 0 1 N N N 11.289 15.579 0.922 -2.293 -4.158 -1.370 H33 G07 70 G07 H34 H34 H 0 1 N N N 10.881 13.899 0.432 -2.692 -4.970 -2.903 H34 G07 71 G07 H35 H35 H 0 1 N N N 10.151 13.008 -3.678 -5.466 0.710 -1.318 H35 G07 72 G07 H36 H36 H 0 1 N N N 10.943 12.777 -6.043 -5.537 3.161 -1.135 H36 G07 73 G07 H37 H37 H 0 1 N N N 9.172 17.174 -4.291 -3.151 0.491 2.259 H37 G07 74 G07 H38 H38 H 0 1 N N N 10.022 16.942 -6.662 -3.211 2.941 2.462 H38 G07 75 G07 H39 H39 H 0 1 N N N 11.757 13.680 -8.946 -5.059 6.379 -0.021 H39 G07 76 # 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 G07 O1 C1 DOUB N N 1 G07 O2 C1 SING N N 2 G07 C1 C2 SING N N 3 G07 C2 C7 DOUB Y N 4 G07 C2 C3 SING Y N 5 G07 C7 C6 SING Y N 6 G07 C3 C4 DOUB Y N 7 G07 C6 C5 DOUB Y N 8 G07 C4 C5 SING Y N 9 G07 C5 S8 SING N N 10 G07 S8 O9 DOUB N N 11 G07 S8 O10 DOUB N N 12 G07 S8 N11 SING N N 13 G07 C12 N11 SING N N 14 G07 C12 C13 SING N N 15 G07 N11 C16 SING N N 16 G07 C16 C17 SING N N 17 G07 C15 C13 SING N N 18 G07 C13 C14 SING N N 19 G07 C32 C38 SING N N 20 G07 C32 C19 SING N N 21 G07 C17 O18 SING N N 22 G07 C17 C19 SING N N 23 G07 C37 C38 DOUB Y N 24 G07 C37 C36 SING Y N 25 G07 C38 C33 SING Y N 26 G07 C19 N20 SING N N 27 G07 C36 C35 DOUB Y N 28 G07 C33 C34 DOUB Y N 29 G07 C35 C34 SING Y N 30 G07 N20 C21 SING N N 31 G07 O22 C21 DOUB N N 32 G07 C21 O23 SING N N 33 G07 O23 C24 SING N N 34 G07 C30 C29 SING N N 35 G07 C30 C31 SING N N 36 G07 C24 C31 SING N N 37 G07 C24 C25 SING N N 38 G07 C29 O28 SING N N 39 G07 C31 C27 SING N N 40 G07 O28 C27 SING N N 41 G07 C25 O26 SING N N 42 G07 C27 O26 SING N N 43 G07 C24 H3 SING N N 44 G07 C31 H4 SING N N 45 G07 C30 H5 SING N N 46 G07 C30 H6 SING N N 47 G07 C29 H7 SING N N 48 G07 C29 H8 SING N N 49 G07 C27 H9 SING N N 50 G07 C25 H10 SING N N 51 G07 C25 H11 SING N N 52 G07 N20 H12 SING N N 53 G07 C19 H14 SING N N 54 G07 C32 H15 SING N N 55 G07 C32 H16 SING N N 56 G07 C37 H17 SING N N 57 G07 C36 H18 SING N N 58 G07 C35 H19 SING N N 59 G07 C34 H20 SING N N 60 G07 C33 H21 SING N N 61 G07 C17 H22 SING N N 62 G07 O18 H23 SING N N 63 G07 C16 H24 SING N N 64 G07 C16 H25 SING N N 65 G07 C12 H26 SING N N 66 G07 C12 H27 SING N N 67 G07 C13 H28 SING N N 68 G07 C15 H29 SING N N 69 G07 C15 H30 SING N N 70 G07 C15 H31 SING N N 71 G07 C14 H32 SING N N 72 G07 C14 H33 SING N N 73 G07 C14 H34 SING N N 74 G07 C4 H35 SING N N 75 G07 C3 H36 SING N N 76 G07 C6 H37 SING N N 77 G07 C7 H38 SING N N 78 G07 O2 H39 SING N N 79 # 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 G07 SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4" G07 InChI InChI 1.03 "InChI=1S/C28H36N2O9S/c1-18(2)15-30(40(35,36)21-10-8-20(9-11-21)26(32)33)16-24(31)23(14-19-6-4-3-5-7-19)29-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,31H,12-17H2,1-2H3,(H,29,34)(H,32,33)/t22-,23-,24+,25-,27+/m0/s1" G07 InChIKey InChI 1.03 YSTCRWMBLFPEMC-GAYSTUHSSA-N G07 SMILES_CANONICAL CACTVS 3.370 "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(O)=O" G07 SMILES CACTVS 3.370 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(O)=O" G07 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)O" G07 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=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 G07 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid" G07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G07 "Create component" 2012-12-13 RCSB G07 "Initial release" 2013-07-24 RCSB #