data_ZZH # _chem_comp.id ZZH _chem_comp.name "(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 332.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZH _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 3HOD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ZZH CAK CAK C 0 1 Y N N 19.467 61.240 16.237 -3.346 -1.875 1.165 CAK ZZH 1 ZZH CAG CAG C 0 1 Y N N 19.334 60.921 14.892 -3.050 -3.222 1.252 CAG ZZH 2 ZZH CAD CAD C 0 1 Y N N 18.083 60.966 14.285 -2.976 -3.990 0.105 CAD ZZH 3 ZZH CAH CAH C 0 1 Y N N 16.961 61.329 15.020 -3.197 -3.409 -1.130 CAH ZZH 4 ZZH CAL CAL C 0 1 Y N N 17.095 61.649 16.368 -3.493 -2.062 -1.218 CAL ZZH 5 ZZH CAW CAW C 0 1 Y N N 18.345 61.605 16.973 -3.567 -1.294 -0.070 CAW ZZH 6 ZZH CAR CAR C 0 1 N N N 18.470 61.939 18.461 -3.890 0.175 -0.166 CAR ZZH 7 ZZH CAY CAY C 0 1 N N S 19.173 63.279 18.687 -2.592 0.974 -0.307 CAY ZZH 8 ZZH CAT CAT C 0 1 N N N 19.503 63.326 20.180 -2.920 2.428 -0.525 CAT ZZH 9 ZZH OAB OAB O 0 1 N N N 18.541 63.484 20.966 -3.561 2.812 -1.641 OAB ZZH 10 ZZH OAA OAA O 0 1 N N N 20.690 63.195 20.541 -2.606 3.249 0.303 OAA ZZH 11 ZZH OAS OAS O 0 1 N N N 20.346 63.322 17.857 -1.815 0.834 0.883 OAS ZZH 12 ZZH CAX CAX C 0 1 Y N N 21.161 64.399 18.018 -0.473 1.020 0.769 CAX ZZH 13 ZZH CAP CAP C 0 1 Y N N 22.494 64.265 17.643 0.355 0.792 1.858 CAP ZZH 14 ZZH CAN CAN C 0 1 Y N N 23.376 65.331 17.755 1.718 0.982 1.740 CAN ZZH 15 ZZH CAO CAO C 0 1 Y N N 20.707 65.623 18.501 0.070 1.435 -0.438 CAO ZZH 16 ZZH CAM CAM C 0 1 Y N N 21.589 66.691 18.615 1.434 1.624 -0.551 CAM ZZH 17 ZZH CAV CAV C 0 1 Y N N 22.924 66.549 18.254 2.257 1.401 0.537 CAV ZZH 18 ZZH CAQ CAQ C 0 1 N N N 23.850 67.660 18.360 3.744 1.608 0.411 CAQ ZZH 19 ZZH CAU CAU C 0 1 Y N N 23.405 69.037 18.090 4.395 0.323 -0.033 CAU ZZH 20 ZZH CAI CAI C 0 1 Y N N 23.283 69.377 16.745 4.551 0.057 -1.380 CAI ZZH 21 ZZH CAE CAE C 0 1 Y N N 22.874 70.658 16.391 5.148 -1.121 -1.788 CAE ZZH 22 ZZH CAC CAC C 0 1 Y N N 22.588 71.604 17.370 5.589 -2.034 -0.847 CAC ZZH 23 ZZH CAF CAF C 0 1 Y N N 22.708 71.265 18.711 5.433 -1.767 0.500 CAF ZZH 24 ZZH CAJ CAJ C 0 1 Y N N 23.113 69.981 19.062 4.841 -0.587 0.907 CAJ ZZH 25 ZZH HAK HAK H 0 1 N N N 20.438 61.205 16.709 -3.409 -1.276 2.062 HAK ZZH 26 ZZH HAG HAG H 0 1 N N N 20.203 60.638 14.316 -2.878 -3.676 2.217 HAG ZZH 27 ZZH HAD HAD H 0 1 N N N 17.984 60.718 13.239 -2.744 -5.042 0.173 HAD ZZH 28 ZZH HAH HAH H 0 1 N N N 15.990 61.363 14.548 -3.138 -4.008 -2.027 HAH ZZH 29 ZZH HAL HAL H 0 1 N N N 16.226 61.932 16.944 -3.666 -1.608 -2.182 HAL ZZH 30 ZZH HAR HAR H 0 1 N N N 17.461 61.993 18.896 -4.522 0.352 -1.035 HAR ZZH 31 ZZH HARA HARA H 0 0 N N N 19.071 61.152 18.939 -4.414 0.491 0.736 HARA ZZH 32 ZZH HAY HAY H 0 1 N N N 18.560 64.152 18.418 -2.025 0.597 -1.158 HAY ZZH 33 ZZH HOAB HOAB H 0 0 N N N 18.860 63.487 21.861 -3.749 3.756 -1.737 HOAB ZZH 34 ZZH HAP HAP H 0 1 N N N 22.847 63.319 17.260 -0.065 0.465 2.798 HAP ZZH 35 ZZH HAN HAN H 0 1 N N N 24.408 65.216 17.456 2.364 0.804 2.587 HAN ZZH 36 ZZH HAO HAO H 0 1 N N N 19.672 65.742 18.786 -0.572 1.609 -1.288 HAO ZZH 37 ZZH HAM HAM H 0 1 N N N 21.234 67.640 18.988 1.858 1.946 -1.491 HAM ZZH 38 ZZH HAQ HAQ H 0 1 N N N 24.206 67.657 19.401 3.941 2.388 -0.325 HAQ ZZH 39 ZZH HAQA HAQA H 0 0 N N N 24.572 67.465 17.553 4.153 1.908 1.376 HAQA ZZH 40 ZZH HAI HAI H 0 1 N N N 23.505 68.648 15.980 4.207 0.770 -2.115 HAI ZZH 41 ZZH HAE HAE H 0 1 N N N 22.778 70.921 15.348 5.269 -1.329 -2.840 HAE ZZH 42 ZZH HAC HAC H 0 1 N N N 22.274 72.598 17.088 6.054 -2.955 -1.166 HAC ZZH 43 ZZH HAF HAF H 0 1 N N N 22.488 71.994 19.477 5.778 -2.480 1.235 HAF ZZH 44 ZZH HAJ HAJ H 0 1 N N N 23.201 69.716 20.105 4.723 -0.377 1.960 HAJ ZZH 45 # 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 ZZH CAK CAG DOUB Y N 1 ZZH CAK CAW SING Y N 2 ZZH CAG CAD SING Y N 3 ZZH CAD CAH DOUB Y N 4 ZZH CAH CAL SING Y N 5 ZZH CAL CAW DOUB Y N 6 ZZH CAW CAR SING N N 7 ZZH CAR CAY SING N N 8 ZZH CAY CAT SING N N 9 ZZH CAY OAS SING N N 10 ZZH CAT OAB SING N N 11 ZZH CAT OAA DOUB N N 12 ZZH OAS CAX SING N N 13 ZZH CAX CAP DOUB Y N 14 ZZH CAX CAO SING Y N 15 ZZH CAP CAN SING Y N 16 ZZH CAN CAV DOUB Y N 17 ZZH CAO CAM DOUB Y N 18 ZZH CAM CAV SING Y N 19 ZZH CAV CAQ SING N N 20 ZZH CAQ CAU SING N N 21 ZZH CAU CAI DOUB Y N 22 ZZH CAU CAJ SING Y N 23 ZZH CAI CAE SING Y N 24 ZZH CAE CAC DOUB Y N 25 ZZH CAC CAF SING Y N 26 ZZH CAF CAJ DOUB Y N 27 ZZH CAK HAK SING N N 28 ZZH CAG HAG SING N N 29 ZZH CAD HAD SING N N 30 ZZH CAH HAH SING N N 31 ZZH CAL HAL SING N N 32 ZZH CAR HAR SING N N 33 ZZH CAR HARA SING N N 34 ZZH CAY HAY SING N N 35 ZZH OAB HOAB SING N N 36 ZZH CAP HAP SING N N 37 ZZH CAN HAN SING N N 38 ZZH CAO HAO SING N N 39 ZZH CAM HAM SING N N 40 ZZH CAQ HAQ SING N N 41 ZZH CAQ HAQA SING N N 42 ZZH CAI HAI SING N N 43 ZZH CAE HAE SING N N 44 ZZH CAC HAC SING N N 45 ZZH CAF HAF SING N N 46 ZZH CAJ HAJ SING N N 47 # 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 ZZH SMILES ACDLabs 10.04 "O=C(O)C(Oc1ccc(cc1)Cc2ccccc2)Cc3ccccc3" ZZH SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@H](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2" ZZH SMILES CACTVS 3.341 "OC(=O)[CH](Cc1ccccc1)Oc2ccc(Cc3ccccc3)cc2" ZZH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O" ZZH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Cc2ccc(cc2)OC(Cc3ccccc3)C(=O)O" ZZH InChI InChI 1.03 "InChI=1S/C22H20O3/c23-22(24)21(16-18-9-5-2-6-10-18)25-20-13-11-19(12-14-20)15-17-7-3-1-4-8-17/h1-14,21H,15-16H2,(H,23,24)/t21-/m0/s1" ZZH InChIKey InChI 1.03 YVAQXSJDDQRTTP-NRFANRHFSA-N # 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 ZZH "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid" ZZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-phenyl-2-[4-(phenylmethyl)phenoxy]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 ZZH "Create component" 2009-06-04 PDBJ ZZH "Modify aromatic_flag" 2011-06-04 RCSB ZZH "Modify descriptor" 2011-06-04 RCSB #