data_0YZ # _chem_comp.id 0YZ _chem_comp.name "(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-18 _chem_comp.pdbx_modified_date 2012-12-14 _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 348.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0YZ _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 4H3C _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 0YZ OAB OAB O 0 1 N N N 43.683 20.474 66.335 8.484 -1.345 0.257 OAB 0YZ 1 0YZ CAU CAU C 0 1 N N N 42.677 19.797 66.628 8.454 -0.145 0.081 CAU 0YZ 2 0YZ OAD OAD O 0 1 N N N 42.528 19.379 67.781 9.604 0.554 0.007 OAD 0YZ 3 0YZ CAW CAW C 0 1 N N N 41.605 19.515 65.570 7.155 0.552 -0.059 CAW 0YZ 4 0YZ OAE OAE O 0 1 N N N 40.494 18.741 65.799 7.122 1.890 -0.255 OAE 0YZ 5 0YZ CAF CAF C 0 1 N N N 41.901 20.080 64.210 6.000 -0.151 0.010 CAF 0YZ 6 0YZ CAV CAV C 0 1 N N N 40.909 19.885 63.132 4.714 0.553 0.048 CAV 0YZ 7 0YZ OAC OAC O 0 1 N N N 39.928 19.195 63.314 4.688 1.767 0.121 OAC 0YZ 8 0YZ CAY CAY C 0 1 Y N N 41.303 20.440 61.937 3.450 -0.212 -0.003 CAY 0YZ 9 0YZ CAJ CAJ C 0 1 Y N N 42.054 21.593 61.935 2.225 0.455 0.033 CAJ 0YZ 10 0YZ CAI CAI C 0 1 Y N N 41.003 19.813 60.761 3.478 -1.606 -0.092 CAI 0YZ 11 0YZ CAG CAG C 0 1 Y N N 41.429 20.364 59.583 2.296 -2.317 -0.140 CAG 0YZ 12 0YZ CAH CAH C 0 1 Y N N 42.180 21.497 59.575 1.083 -1.654 -0.099 CAH 0YZ 13 0YZ CAX CAX C 0 1 Y N N 42.474 22.134 60.741 1.046 -0.268 -0.015 CAX 0YZ 14 0YZ OAT OAT O 0 1 N N N 43.210 23.243 60.606 -0.149 0.378 0.024 OAT 0YZ 15 0YZ CAS CAS C 0 1 N N N 43.267 24.276 61.518 -1.326 -0.431 -0.024 CAS 0YZ 16 0YZ CAR CAR C 0 1 N N N 44.227 25.318 60.927 -2.565 0.465 0.030 CAR 0YZ 17 0YZ CAQ CAQ C 0 1 N N N 43.510 26.204 59.943 -3.824 -0.401 -0.022 CAQ 0YZ 18 0YZ CAP CAP C 0 1 N N N 44.341 27.410 59.611 -5.063 0.496 0.032 CAP 0YZ 19 0YZ CAO CAO C 0 1 N N N 43.849 28.104 58.385 -6.323 -0.371 -0.020 CAO 0YZ 20 0YZ CAN CAN C 0 1 N N N 44.901 29.113 58.051 -7.561 0.526 0.035 CAN 0YZ 21 0YZ CAM CAM C 0 1 N N N 44.994 29.409 56.585 -8.821 -0.341 -0.018 CAM 0YZ 22 0YZ CAL CAL C 0 1 N N N 46.279 30.153 56.475 -10.059 0.556 0.037 CAL 0YZ 23 0YZ CAK CAK C 0 1 N N N 46.882 30.056 55.125 -11.319 -0.310 -0.015 CAK 0YZ 24 0YZ CAA CAA C 0 1 N N N 47.559 31.357 54.847 -12.558 0.586 0.040 CAA 0YZ 25 0YZ H1 H1 H 0 1 N N N 43.261 19.658 68.317 10.427 0.056 0.100 H1 0YZ 26 0YZ H2 H2 H 0 1 N N N 39.981 18.678 65.002 6.238 2.239 -0.436 H2 0YZ 27 0YZ H3 H3 H 0 1 N N N 42.819 20.617 64.024 6.025 -1.230 0.037 H3 0YZ 28 0YZ H4 H4 H 0 1 N N N 42.313 22.072 62.868 2.197 1.533 0.098 H4 0YZ 29 0YZ H5 H5 H 0 1 N N N 40.436 18.894 60.761 4.423 -2.127 -0.125 H5 0YZ 30 0YZ H6 H6 H 0 1 N N N 41.165 19.893 58.648 2.319 -3.394 -0.209 H6 0YZ 31 0YZ H7 H7 H 0 1 N N N 42.545 21.893 58.639 0.162 -2.216 -0.137 H7 0YZ 32 0YZ H8 H8 H 0 1 N N N 42.268 24.715 61.660 -1.334 -1.006 -0.951 H8 0YZ 33 0YZ H9 H9 H 0 1 N N N 43.648 23.911 62.484 -1.334 -1.113 0.826 H9 0YZ 34 0YZ H10 H10 H 0 1 N N N 45.050 24.800 60.413 -2.557 1.039 0.957 H10 0YZ 35 0YZ H11 H11 H 0 1 N N N 44.634 25.937 61.740 -2.557 1.148 -0.820 H11 0YZ 36 0YZ H12 H12 H 0 1 N N N 42.556 26.532 60.381 -3.832 -0.975 -0.949 H12 0YZ 37 0YZ H13 H13 H 0 1 N N N 43.314 25.636 59.022 -3.832 -1.083 0.828 H13 0YZ 38 0YZ H14 H14 H 0 1 N N N 45.381 27.091 59.446 -5.055 1.070 0.959 H14 0YZ 39 0YZ H15 H15 H 0 1 N N N 44.303 28.112 60.457 -5.055 1.178 -0.818 H15 0YZ 40 0YZ H16 H16 H 0 1 N N N 42.888 28.601 58.584 -6.331 -0.945 -0.946 H16 0YZ 41 0YZ H17 H17 H 0 1 N N N 43.727 27.387 57.560 -6.330 -1.053 0.830 H17 0YZ 42 0YZ H18 H18 H 0 1 N N N 45.874 28.729 58.392 -7.553 1.100 0.961 H18 0YZ 43 0YZ H19 H19 H 0 1 N N N 44.669 30.048 58.582 -7.554 1.208 -0.815 H19 0YZ 44 0YZ H20 H20 H 0 1 N N N 44.148 30.029 56.252 -8.829 -0.915 -0.944 H20 0YZ 45 0YZ H21 H21 H 0 1 N N N 45.023 28.481 55.995 -8.828 -1.023 0.833 H21 0YZ 46 0YZ H22 H22 H 0 1 N N N 46.988 29.741 57.208 -10.052 1.130 0.964 H22 0YZ 47 0YZ H23 H23 H 0 1 N N N 46.092 31.213 56.702 -10.052 1.238 -0.813 H23 0YZ 48 0YZ H24 H24 H 0 1 N N N 46.099 29.871 54.375 -11.327 -0.884 -0.942 H24 0YZ 49 0YZ H25 H25 H 0 1 N N N 47.615 29.237 55.098 -11.327 -0.992 0.835 H25 0YZ 50 0YZ H26 H26 H 0 1 N N N 48.021 31.325 53.849 -12.550 1.161 0.966 H26 0YZ 51 0YZ H27 H27 H 0 1 N N N 46.819 32.170 54.882 -12.550 1.269 -0.811 H27 0YZ 52 0YZ H28 H28 H 0 1 N N N 48.336 31.535 55.605 -13.455 -0.031 0.002 H28 0YZ 53 # 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 0YZ CAA CAK SING N N 1 0YZ CAK CAL SING N N 2 0YZ CAL CAM SING N N 3 0YZ CAM CAN SING N N 4 0YZ CAN CAO SING N N 5 0YZ CAO CAP SING N N 6 0YZ CAH CAG DOUB Y N 7 0YZ CAH CAX SING Y N 8 0YZ CAG CAI SING Y N 9 0YZ CAP CAQ SING N N 10 0YZ CAQ CAR SING N N 11 0YZ OAT CAX SING N N 12 0YZ OAT CAS SING N N 13 0YZ CAX CAJ DOUB Y N 14 0YZ CAI CAY DOUB Y N 15 0YZ CAR CAS SING N N 16 0YZ CAJ CAY SING Y N 17 0YZ CAY CAV SING N N 18 0YZ CAV OAC DOUB N N 19 0YZ CAV CAF SING N N 20 0YZ CAF CAW DOUB N Z 21 0YZ CAW OAE SING N N 22 0YZ CAW CAU SING N N 23 0YZ OAB CAU DOUB N N 24 0YZ CAU OAD SING N N 25 0YZ OAD H1 SING N N 26 0YZ OAE H2 SING N N 27 0YZ CAF H3 SING N N 28 0YZ CAJ H4 SING N N 29 0YZ CAI H5 SING N N 30 0YZ CAG H6 SING N N 31 0YZ CAH H7 SING N N 32 0YZ CAS H8 SING N N 33 0YZ CAS H9 SING N N 34 0YZ CAR H10 SING N N 35 0YZ CAR H11 SING N N 36 0YZ CAQ H12 SING N N 37 0YZ CAQ H13 SING N N 38 0YZ CAP H14 SING N N 39 0YZ CAP H15 SING N N 40 0YZ CAO H16 SING N N 41 0YZ CAO H17 SING N N 42 0YZ CAN H18 SING N N 43 0YZ CAN H19 SING N N 44 0YZ CAM H20 SING N N 45 0YZ CAM H21 SING N N 46 0YZ CAL H22 SING N N 47 0YZ CAL H23 SING N N 48 0YZ CAK H24 SING N N 49 0YZ CAK H25 SING N N 50 0YZ CAA H26 SING N N 51 0YZ CAA H27 SING N N 52 0YZ CAA H28 SING N N 53 # 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 0YZ SMILES ACDLabs 12.01 "O=C(O)C(\O)=C\C(=O)c1cc(OCCCCCCCCCC)ccc1" 0YZ InChI InChI 1.03 "InChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,22H,2-9,13H2,1H3,(H,23,24)/b19-15-" 0YZ InChIKey InChI 1.03 QHFZPXDAWCLNPO-CYVLTUHYSA-N 0YZ SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCOc1cccc(c1)C(=O)\C=C(O)\C(O)=O" 0YZ SMILES CACTVS 3.370 "CCCCCCCCCCOc1cccc(c1)C(=O)C=C(O)C(O)=O" 0YZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCOc1cccc(c1)C(=O)/C=C(/C(=O)O)\O" 0YZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCOc1cccc(c1)C(=O)C=C(C(=O)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 0YZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid" 0YZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z)-4-(3-decoxyphenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 0YZ "Create component" 2012-09-18 RCSB 0YZ "Initial release" 2012-12-14 RCSB #