data_AXY # _chem_comp.id AXY _chem_comp.name "(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-05 _chem_comp.pdbx_modified_date 2014-03-07 _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 394.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXY _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 4JL4 _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 AXY CAK CAK C 0 1 Y N N 19.792 17.931 16.922 5.107 -2.129 -1.061 CAK AXY 1 AXY CAE CAE C 0 1 Y N N 20.077 18.363 18.212 5.931 -3.235 -1.007 CAE AXY 2 AXY CAC CAC C 0 1 Y N N 19.248 17.994 19.265 6.479 -3.635 0.198 CAC AXY 3 AXY CAF CAF C 0 1 Y N N 18.142 17.183 19.029 6.205 -2.929 1.356 CAF AXY 4 AXY CAL CAL C 0 1 Y N N 17.853 16.764 17.737 5.383 -1.822 1.314 CAL AXY 5 AXY CAZ CAZ C 0 1 Y N N 18.660 17.159 16.676 4.833 -1.411 0.101 CAZ AXY 6 AXY CBB CBB C 0 1 Y N N 18.317 16.814 15.372 3.948 -0.221 0.050 CBB AXY 7 AXY CAR CAR C 0 1 Y N N 16.981 16.625 15.038 3.673 0.497 1.212 CAR AXY 8 AXY CAJ CAJ C 0 1 Y N N 16.612 16.430 13.712 2.849 1.603 1.158 CAJ AXY 9 AXY CAQ CAQ C 0 1 Y N N 19.287 16.774 14.376 3.393 0.186 -1.162 CAQ AXY 10 AXY CAI CAI C 0 1 Y N N 18.919 16.591 13.047 2.571 1.294 -1.204 CAI AXY 11 AXY CAX CAX C 0 1 Y N N 17.581 16.407 12.715 2.297 1.999 -0.046 CAX AXY 12 AXY CAU CAU C 0 1 N N N 17.224 16.142 11.398 1.398 3.208 -0.098 CAU AXY 13 AXY CBD CBD C 0 1 N N S 16.936 17.439 10.640 -0.052 2.774 0.125 CBD AXY 14 AXY CAW CAW C 0 1 N N N 15.726 18.141 11.265 -0.936 3.993 0.196 CAW AXY 15 AXY OAB OAB O 0 1 N N N 14.639 18.024 10.658 -1.834 4.135 -0.600 OAB AXY 16 AXY OAA OAA O 0 1 N N N 15.941 18.865 12.259 -0.725 4.921 1.143 OAA AXY 17 AXY OAV OAV O 0 1 N N N 18.100 18.271 10.664 -0.474 1.943 -0.957 OAV AXY 18 AXY CAY CAY C 0 1 Y N N 17.945 19.371 9.876 -1.488 1.074 -0.710 CAY AXY 19 AXY CAP CAP C 0 1 Y N N 16.730 19.681 9.265 -1.871 0.160 -1.682 CAP AXY 20 AXY CAT CAT C 0 1 Y N N 16.575 20.875 8.573 -2.901 -0.723 -1.433 CAT AXY 21 AXY CAO CAO C 0 1 Y N N 19.015 20.243 9.739 -2.136 1.098 0.518 CAO AXY 22 AXY CAS CAS C 0 1 Y N N 18.878 21.413 9.001 -3.167 0.217 0.773 CAS AXY 23 AXY CBC CBC C 0 1 Y N N 17.648 21.748 8.440 -3.557 -0.698 -0.204 CBC AXY 24 AXY CBA CBA C 0 1 Y N N 17.497 22.970 7.802 -4.665 -1.646 0.067 CBA AXY 25 AXY CAM CAM C 0 1 Y N N 16.436 23.807 8.125 -5.322 -1.622 1.295 CAM AXY 26 AXY CAG CAG C 0 1 Y N N 16.343 25.067 7.546 -6.353 -2.507 1.542 CAG AXY 27 AXY CAD CAD C 0 1 Y N N 17.299 25.480 6.622 -6.733 -3.416 0.572 CAD AXY 28 AXY CAH CAH C 0 1 Y N N 18.356 24.644 6.289 -6.084 -3.445 -0.650 CAH AXY 29 AXY CAN CAN C 0 1 Y N N 18.454 23.390 6.880 -5.057 -2.561 -0.909 CAN AXY 30 AXY H1 H1 H 0 1 N N N 20.451 18.195 16.108 4.680 -1.818 -2.003 H1 AXY 31 AXY H2 H2 H 0 1 N N N 20.941 18.984 18.396 6.148 -3.790 -1.908 H2 AXY 32 AXY H3 H3 H 0 1 N N N 19.462 18.337 20.266 7.123 -4.501 0.236 H3 AXY 33 AXY H4 H4 H 0 1 N N N 17.509 16.880 19.850 6.635 -3.246 2.295 H4 AXY 34 AXY H5 H5 H 0 1 N N N 16.998 16.129 17.556 5.169 -1.272 2.219 H5 AXY 35 AXY H6 H6 H 0 1 N N N 16.227 16.630 15.811 4.104 0.188 2.153 H6 AXY 36 AXY H7 H7 H 0 1 N N N 15.571 16.296 13.456 2.636 2.160 2.059 H7 AXY 37 AXY H8 H8 H 0 1 N N N 20.329 16.885 14.635 3.607 -0.364 -2.067 H8 AXY 38 AXY H9 H9 H 0 1 N N N 19.672 16.592 12.273 2.141 1.610 -2.143 H9 AXY 39 AXY H10 H10 H 0 1 N N N 16.323 15.512 11.389 1.691 3.912 0.680 H10 AXY 40 AXY H11 H11 H 0 1 N N N 18.049 15.610 10.901 1.488 3.686 -1.074 H11 AXY 41 AXY H12 H12 H 0 1 N N N 16.687 17.183 9.600 -0.125 2.218 1.060 H12 AXY 42 AXY H13 H13 H 0 1 N N N 15.144 19.325 12.495 -1.317 5.686 1.148 H13 AXY 43 AXY H14 H14 H 0 1 N N N 15.904 18.988 9.331 -1.363 0.141 -2.635 H14 AXY 44 AXY H15 H15 H 0 1 N N N 15.619 21.126 8.137 -3.199 -1.433 -2.191 H15 AXY 45 AXY H16 H16 H 0 1 N N N 19.960 20.012 10.208 -1.833 1.806 1.275 H16 AXY 46 AXY H17 H17 H 0 1 N N N 19.728 22.064 8.862 -3.670 0.236 1.728 H17 AXY 47 AXY H18 H18 H 0 1 N N N 15.683 23.478 8.826 -5.025 -0.912 2.054 H18 AXY 48 AXY H19 H19 H 0 1 N N N 15.530 25.725 7.813 -6.862 -2.489 2.494 H19 AXY 49 AXY H20 H20 H 0 1 N N N 17.218 26.454 6.163 -7.540 -4.107 0.769 H20 AXY 50 AXY H21 H21 H 0 1 N N N 19.099 24.967 5.574 -6.385 -4.158 -1.403 H21 AXY 51 AXY H22 H22 H 0 1 N N N 19.276 22.738 6.624 -4.551 -2.584 -1.863 H22 AXY 52 # 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 AXY CAH CAD DOUB Y N 1 AXY CAH CAN SING Y N 2 AXY CAD CAG SING Y N 3 AXY CAN CBA DOUB Y N 4 AXY CAG CAM DOUB Y N 5 AXY CBA CAM SING Y N 6 AXY CBA CBC SING N N 7 AXY CBC CAT DOUB Y N 8 AXY CBC CAS SING Y N 9 AXY CAT CAP SING Y N 10 AXY CAS CAO DOUB Y N 11 AXY CAP CAY DOUB Y N 12 AXY CAO CAY SING Y N 13 AXY CAY OAV SING N N 14 AXY CBD OAV SING N N 15 AXY CBD CAW SING N N 16 AXY CBD CAU SING N N 17 AXY OAB CAW DOUB N N 18 AXY CAW OAA SING N N 19 AXY CAU CAX SING N N 20 AXY CAX CAI DOUB Y N 21 AXY CAX CAJ SING Y N 22 AXY CAI CAQ SING Y N 23 AXY CAJ CAR DOUB Y N 24 AXY CAQ CBB DOUB Y N 25 AXY CAR CBB SING Y N 26 AXY CBB CAZ SING N N 27 AXY CAZ CAK DOUB Y N 28 AXY CAZ CAL SING Y N 29 AXY CAK CAE SING Y N 30 AXY CAL CAF DOUB Y N 31 AXY CAE CAC DOUB Y N 32 AXY CAF CAC SING Y N 33 AXY CAK H1 SING N N 34 AXY CAE H2 SING N N 35 AXY CAC H3 SING N N 36 AXY CAF H4 SING N N 37 AXY CAL H5 SING N N 38 AXY CAR H6 SING N N 39 AXY CAJ H7 SING N N 40 AXY CAQ H8 SING N N 41 AXY CAI H9 SING N N 42 AXY CAU H10 SING N N 43 AXY CAU H11 SING N N 44 AXY CBD H12 SING N N 45 AXY OAA H13 SING N N 46 AXY CAP H14 SING N N 47 AXY CAT H15 SING N N 48 AXY CAO H16 SING N N 49 AXY CAS H17 SING N N 50 AXY CAM H18 SING N N 51 AXY CAG H19 SING N N 52 AXY CAD H20 SING N N 53 AXY CAH H21 SING N N 54 AXY CAN H22 SING N N 55 # 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 AXY SMILES ACDLabs 12.01 "O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc4ccc(c3ccccc3)cc4" AXY InChI InChI 1.03 "InChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1" AXY InChIKey InChI 1.03 DGMLYRGMJHVKNC-SANMLTNESA-N AXY SMILES_CANONICAL CACTVS 3.370 "OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4" AXY SMILES CACTVS 3.370 "OC(=O)[CH](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4" AXY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4ccccc4" AXY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3)c4ccccc4" # 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 AXY "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid" AXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic 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 AXY "Create component" 2013-04-05 RCSB AXY "Initial release" 2014-03-12 RCSB #