data_2YB # _chem_comp.id 2YB _chem_comp.name ;[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H32 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-12 _chem_comp.pdbx_modified_date 2014-09-05 _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 524.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2YB _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 4PHU _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 2YB C4 C1 C 0 1 Y N N -54.997 -0.871 59.686 -4.346 -0.667 0.836 C4 2YB 1 2YB C6 C2 C 0 1 N N N -56.344 0.857 60.702 -6.286 0.394 -0.037 C6 2YB 2 2YB C7 C3 C 0 1 N N N -57.779 1.002 61.205 -7.544 1.119 0.445 C7 2YB 3 2YB C8 C4 C 0 1 N N N -57.736 1.058 62.732 -8.381 1.547 -0.763 C8 2YB 4 2YB C10 C5 C 0 1 N N N -60.581 1.275 62.705 -10.693 2.813 -1.757 C10 2YB 5 2YB C13 C6 C 0 1 Y N N -54.633 -2.207 59.599 -3.540 -1.083 1.887 C13 2YB 6 2YB C15 C7 C 0 1 N N N -53.178 -4.055 58.816 -1.489 -2.207 2.772 C15 2YB 7 2YB C17 C8 C 0 1 Y N N -51.576 -2.001 57.399 -0.718 -2.738 0.037 C17 2YB 8 2YB C20 C9 C 0 1 Y N N -49.272 -2.714 56.014 1.644 -4.081 -0.494 C20 2YB 9 2YB C21 C10 C 0 1 Y N N -49.155 -2.082 57.245 1.680 -2.834 0.105 C21 2YB 10 2YB C22 C11 C 0 1 N N N -47.784 -1.791 57.818 3.003 -2.214 0.472 C22 2YB 11 2YB C24 C12 C 0 1 Y N N -46.108 -2.989 59.147 4.677 -0.805 -0.459 C24 2YB 12 2YB C26 C13 C 0 1 Y N N -44.033 -1.985 59.809 6.579 -0.292 0.905 C26 2YB 13 2YB C28 C14 C 0 1 N N S -42.246 -3.612 60.817 8.375 1.286 -0.228 C28 2YB 14 2YB C1 C15 C 0 1 N N N -52.391 0.844 57.556 -2.393 -1.886 -2.161 C1 2YB 15 2YB C2 C16 C 0 1 Y N N -53.153 -0.256 58.262 -2.797 -1.601 -0.737 C2 2YB 16 2YB C3 C17 C 0 1 Y N N -54.253 0.097 59.014 -3.973 -0.930 -0.475 C3 2YB 17 2YB O5 O1 O 0 1 N N N -56.090 -0.531 60.425 -5.505 -0.005 1.091 O5 2YB 18 2YB S9 S1 S 0 1 N N N -59.229 0.337 63.485 -9.872 2.407 -0.191 S9 2YB 19 2YB O11 O2 O 0 1 N N N -59.343 -1.034 63.108 -10.684 1.482 0.519 O11 2YB 20 2YB O12 O3 O 0 1 N N N -59.177 0.665 64.873 -9.482 3.617 0.443 O12 2YB 21 2YB C14 C18 C 0 1 Y N N -53.530 -2.582 58.862 -2.363 -1.755 1.631 C14 2YB 22 2YB C16 C19 C 0 1 Y N N -52.779 -1.608 58.184 -1.983 -2.015 0.315 C16 2YB 23 2YB C18 C20 C 0 1 Y N N -51.686 -2.629 56.152 -0.748 -3.996 -0.561 C18 2YB 24 2YB C19 C21 C 0 1 Y N N -50.530 -2.979 55.476 0.433 -4.661 -0.823 C19 2YB 25 2YB O23 O4 O 0 1 N N N -47.360 -2.908 58.618 3.486 -1.437 -0.626 O23 2YB 26 2YB C25 C22 C 0 1 Y N N -45.308 -1.855 59.273 5.365 -0.934 0.739 C25 2YB 27 2YB C27 C23 C 0 1 Y N N -43.569 -3.214 60.219 7.101 0.470 -0.116 C27 2YB 28 2YB C30 C24 C 0 1 N N N -41.221 -3.391 59.709 8.585 2.147 1.019 C30 2YB 29 2YB C31 C25 C 0 1 N N N -39.802 -3.304 60.195 9.844 2.960 0.862 C31 2YB 30 2YB O32 O5 O 0 1 N N N -39.435 -3.002 61.467 10.231 3.794 1.840 O32 2YB 31 2YB O33 O6 O 0 1 N N N -38.974 -3.532 59.343 10.507 2.860 -0.144 O33 2YB 32 2YB C34 C26 C 0 1 N N N -42.431 -5.117 61.153 8.084 2.167 -1.466 C34 2YB 33 2YB O35 O7 O 0 1 N N N -43.698 -5.466 60.548 7.124 1.383 -2.195 O35 2YB 34 2YB C36 C27 C 0 1 Y N N -44.348 -4.355 60.098 6.427 0.603 -1.324 C36 2YB 35 2YB C37 C28 C 0 1 Y N N -45.633 -4.231 59.564 5.204 -0.041 -1.486 C37 2YB 36 2YB C38 C29 C 0 1 Y N N -50.304 -1.733 57.950 0.506 -2.158 0.366 C38 2YB 37 2YB H1 H1 H 0 1 N N N -55.644 1.215 61.472 -6.572 -0.487 -0.611 H1 2YB 38 2YB H2 H2 H 0 1 N N N -56.212 1.448 59.783 -5.700 1.064 -0.666 H2 2YB 39 2YB H3 H3 H 0 1 N N N -58.222 1.927 60.809 -8.131 0.450 1.074 H3 2YB 40 2YB H4 H4 H 0 1 N N N -58.379 0.139 60.879 -7.259 2.000 1.020 H4 2YB 41 2YB H5 H5 H 0 1 N N N -56.856 0.499 63.083 -7.794 2.216 -1.392 H5 2YB 42 2YB H6 H6 H 0 1 N N N -57.652 2.109 63.046 -8.667 0.666 -1.337 H6 2YB 43 2YB H7 H7 H 0 1 N N N -61.547 0.918 63.092 -10.911 1.895 -2.302 H7 2YB 44 2YB H8 H8 H 0 1 N N N -60.466 2.344 62.936 -11.623 3.344 -1.553 H8 2YB 45 2YB H9 H9 H 0 1 N N N -60.546 1.130 61.615 -10.039 3.445 -2.357 H9 2YB 46 2YB H10 H10 H 0 1 N N N -55.217 -2.957 60.111 -3.835 -0.881 2.906 H10 2YB 47 2YB H11 H11 H 0 1 N N N -52.492 -4.295 59.642 -1.782 -3.211 3.079 H11 2YB 48 2YB H12 H12 H 0 1 N N N -54.095 -4.654 58.916 -0.447 -2.214 2.451 H12 2YB 49 2YB H13 H13 H 0 1 N N N -52.692 -4.286 57.857 -1.605 -1.522 3.612 H13 2YB 50 2YB H14 H14 H 0 1 N N N -48.384 -3.002 55.471 2.565 -4.607 -0.697 H14 2YB 51 2YB H15 H15 H 0 1 N N N -47.068 -1.633 56.998 2.875 -1.572 1.343 H15 2YB 52 2YB H16 H16 H 0 1 N N N -47.831 -0.887 58.443 3.722 -3.001 0.703 H16 2YB 53 2YB H17 H17 H 0 1 N N N -43.401 -1.115 59.905 7.117 -0.387 1.837 H17 2YB 54 2YB H18 H18 H 0 1 N N N -42.006 -3.027 61.717 9.236 0.641 -0.403 H18 2YB 55 2YB H19 H19 H 0 1 N N N -52.811 0.995 56.550 -1.792 -1.059 -2.540 H19 2YB 56 2YB H20 H20 H 0 1 N N N -52.476 1.777 58.132 -1.808 -2.805 -2.195 H20 2YB 57 2YB H21 H21 H 0 1 N N N -51.332 0.560 57.472 -3.285 -1.999 -2.776 H21 2YB 58 2YB H22 H22 H 0 1 N N N -54.542 1.135 59.083 -4.604 -0.609 -1.291 H22 2YB 59 2YB H23 H23 H 0 1 N N N -52.656 -2.837 55.725 -1.694 -4.450 -0.818 H23 2YB 60 2YB H24 H24 H 0 1 N N N -50.604 -3.466 54.515 0.410 -5.637 -1.286 H24 2YB 61 2YB H25 H25 H 0 1 N N N -45.674 -0.889 58.958 4.955 -1.533 1.539 H25 2YB 62 2YB H26 H26 H 0 1 N N N -41.468 -2.452 59.193 7.734 2.817 1.145 H26 2YB 63 2YB H27 H27 H 0 1 N N N -41.293 -4.229 59.000 8.674 1.504 1.894 H27 2YB 64 2YB H28 H28 H 0 1 N N N -38.487 -3.008 61.534 11.046 4.294 1.694 H28 2YB 65 2YB H29 H29 H 0 1 N N N -42.463 -5.272 62.242 7.655 3.123 -1.167 H29 2YB 66 2YB H30 H30 H 0 1 N N N -41.615 -5.716 60.721 8.989 2.318 -2.054 H30 2YB 67 2YB H31 H31 H 0 1 N N N -46.263 -5.104 59.474 4.663 0.056 -2.416 H31 2YB 68 2YB H32 H32 H 0 1 N N N -50.222 -1.258 58.917 0.536 -1.181 0.825 H32 2YB 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 2YB C19 C20 DOUB Y N 1 2YB C19 C18 SING Y N 2 2YB C20 C21 SING Y N 3 2YB C18 C17 DOUB Y N 4 2YB C21 C22 SING N N 5 2YB C21 C38 DOUB Y N 6 2YB C17 C38 SING Y N 7 2YB C17 C16 SING N N 8 2YB C1 C2 SING N N 9 2YB C22 O23 SING N N 10 2YB C16 C2 DOUB Y N 11 2YB C16 C14 SING Y N 12 2YB C2 C3 SING Y N 13 2YB O23 C24 SING N N 14 2YB C15 C14 SING N N 15 2YB C14 C13 DOUB Y N 16 2YB C3 C4 DOUB Y N 17 2YB C24 C25 DOUB Y N 18 2YB C24 C37 SING Y N 19 2YB C25 C26 SING Y N 20 2YB O33 C31 DOUB N N 21 2YB C37 C36 DOUB Y N 22 2YB C13 C4 SING Y N 23 2YB C4 O5 SING N N 24 2YB C30 C31 SING N N 25 2YB C30 C28 SING N N 26 2YB C26 C27 DOUB Y N 27 2YB C36 C27 SING Y N 28 2YB C36 O35 SING N N 29 2YB C31 O32 SING N N 30 2YB C27 C28 SING N N 31 2YB O5 C6 SING N N 32 2YB O35 C34 SING N N 33 2YB C6 C7 SING N N 34 2YB C28 C34 SING N N 35 2YB C7 C8 SING N N 36 2YB C10 S9 SING N N 37 2YB C8 S9 SING N N 38 2YB O11 S9 DOUB N N 39 2YB S9 O12 DOUB N N 40 2YB C6 H1 SING N N 41 2YB C6 H2 SING N N 42 2YB C7 H3 SING N N 43 2YB C7 H4 SING N N 44 2YB C8 H5 SING N N 45 2YB C8 H6 SING N N 46 2YB C10 H7 SING N N 47 2YB C10 H8 SING N N 48 2YB C10 H9 SING N N 49 2YB C13 H10 SING N N 50 2YB C15 H11 SING N N 51 2YB C15 H12 SING N N 52 2YB C15 H13 SING N N 53 2YB C20 H14 SING N N 54 2YB C22 H15 SING N N 55 2YB C22 H16 SING N N 56 2YB C26 H17 SING N N 57 2YB C28 H18 SING N N 58 2YB C1 H19 SING N N 59 2YB C1 H20 SING N N 60 2YB C1 H21 SING N N 61 2YB C3 H22 SING N N 62 2YB C18 H23 SING N N 63 2YB C19 H24 SING N N 64 2YB C25 H25 SING N N 65 2YB C30 H26 SING N N 66 2YB C30 H27 SING N N 67 2YB O32 H28 SING N N 68 2YB C34 H29 SING N N 69 2YB C34 H30 SING N N 70 2YB C37 H31 SING N N 71 2YB C38 H32 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 2YB SMILES ACDLabs 12.01 "O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)COc4ccc3c(OCC3CC(=O)O)c4)C" 2YB InChI InChI 1.03 "InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1" 2YB InChIKey InChI 1.03 BZCALJIHZVNMGJ-HSZRJFAPSA-N 2YB SMILES_CANONICAL CACTVS 3.385 "Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[C@@H](COc4c3)CC(O)=O)c2" 2YB SMILES CACTVS 3.385 "Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[CH](COc4c3)CC(O)=O)c2" 2YB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OC[C@H]4CC(=O)O)C)OCCCS(=O)(=O)C" 2YB SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OCC4CC(=O)O)C)OCCCS(=O)(=O)C" # 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 2YB "SYSTEMATIC NAME" ACDLabs 12.01 ;[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid ; 2YB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]ethanoic 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 2YB "Create component" 2014-05-12 RCSB 2YB "Initial release" 2014-07-16 RCSB 2YB "Modify descriptor" 2014-09-05 RCSB #