data_4TN # _chem_comp.id 4TN _chem_comp.name "(2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 394.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye OEToolkits" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 4TN CAA CAA C 0 1 N N N 1.050 21.582 27.218 -1.153 1.952 1.328 CAA 4TN 1 4TN CAP CAP C 0 1 N N N 0.145 21.201 28.381 0.106 1.426 0.673 CAP 4TN 2 4TN OAS OAS O 0 1 N N N 0.296 19.788 28.571 -0.194 0.200 0.010 OAS 4TN 3 4TN CAW CAW C 0 1 N N N 0.501 19.495 29.889 0.817 -0.709 -0.096 CAW 4TN 4 4TN CAN CAN C 0 1 N N N -0.536 19.732 30.795 1.978 -0.348 -0.777 CAN 4TN 5 4TN CAZ CAZ C 0 1 N N N -0.399 19.456 32.156 3.066 -1.239 -0.918 CAZ 4TN 6 4TN CBB CBB C 0 1 N N N -1.598 19.753 33.096 4.317 -0.775 -1.675 CBB 4TN 7 4TN CAB CAB C 0 1 N N N -1.738 21.268 33.354 4.784 0.626 -1.212 CAB 4TN 8 4TN CAC CAC C 0 1 N N N -2.893 19.246 32.449 3.985 -0.702 -3.182 CAC 4TN 9 4TN CAQ CAQ C 0 1 N N N -1.419 18.992 34.426 5.509 -1.730 -1.445 CAQ 4TN 10 4TN CAR CAR C 0 1 N N N -0.008 19.142 35.019 5.102 -3.189 -1.572 CAR 4TN 11 4TN CBC CBC C 0 1 N N N 1.070 18.575 34.094 4.057 -3.592 -0.508 CBC 4TN 12 4TN CAD CAD C 0 1 N N N 1.135 17.042 34.192 4.742 -3.750 0.868 CAD 4TN 13 4TN CAE CAE C 0 1 N N N 2.401 19.214 34.491 3.507 -4.973 -0.939 CAE 4TN 14 4TN CBA CBA C 0 1 N N N 0.823 18.923 32.606 2.942 -2.546 -0.385 CBA 4TN 15 4TN CAO CAO C 0 1 N N N 1.867 18.676 31.686 1.762 -2.878 0.317 CAO 4TN 16 4TN CAY CAY C 0 1 N N N 1.724 18.953 30.322 0.712 -1.973 0.459 CAY 4TN 17 4TN CAX CAX C 0 1 N N N 2.782 18.717 29.416 -0.476 -2.374 1.185 CAX 4TN 18 4TN CAM CAM C 0 1 N N N 4.020 19.334 29.638 -1.528 -2.973 0.492 CAM 4TN 19 4TN CAV CAV C 0 1 N N N 2.623 17.900 28.286 -0.577 -2.167 2.561 CAV 4TN 20 4TN OAH OAH O 0 1 N N N 1.425 17.284 28.058 0.436 -1.584 3.265 OAH 4TN 21 4TN CAL CAL C 0 1 N N N 3.699 17.704 27.397 -1.729 -2.559 3.243 CAL 4TN 22 4TN CAK CAK C 0 1 N N N 4.944 18.320 27.646 -2.780 -3.158 2.549 CAK 4TN 23 4TN CAU CAU C 0 1 N N N 5.104 19.159 28.765 -2.680 -3.365 1.173 CAU 4TN 24 4TN CAJ CAJ C 0 1 N N N 6.309 19.791 29.120 -3.776 -3.989 0.451 CAJ 4TN 25 4TN CAI CAI C 0 1 N N N 7.547 19.173 28.892 -3.677 -4.585 -0.758 CAI 4TN 26 4TN CAT CAT C 0 1 N N N 8.803 19.670 29.275 -4.868 -5.194 -1.384 CAT 4TN 27 4TN OAG OAG O 0 1 N N N 9.796 18.983 28.967 -4.507 -5.730 -2.573 OAG 4TN 28 4TN OAF OAF O 0 1 N N N 8.903 20.754 29.884 -5.996 -5.217 -0.923 OAF 4TN 29 4TN HAG HAG H 0 1 N N N 10.587 19.417 29.266 -5.265 -6.149 -3.033 HAG 4TN 30 4TN HAI HAI H 0 1 N N N 7.533 18.226 28.373 -2.736 -4.644 -1.294 HAI 4TN 31 4TN HAJ HAJ H 0 1 N N N 6.281 20.769 29.576 -4.751 -3.982 0.952 HAJ 4TN 32 4TN HAM HAM H 0 1 N N N 4.143 19.963 30.507 -1.450 -3.135 -0.582 HAM 4TN 33 4TN HAH HAH H 0 1 N N N 0.980 17.141 28.885 0.090 -1.182 4.077 HAH 4TN 34 4TN HAL HAL H 0 1 N N N 3.570 17.081 26.524 -1.814 -2.401 4.315 HAL 4TN 35 4TN HAK HAK H 0 1 N N N 5.775 18.148 26.978 -3.672 -3.458 3.095 HAK 4TN 36 4TN HAO HAO H 0 1 N N N 2.798 18.263 32.045 1.651 -3.864 0.764 HAO 4TN 37 4TN HAN HAN H 0 1 N N N -1.468 20.140 30.432 2.031 0.652 -1.202 HAN 4TN 38 4TN HAP1 1HAP H 0 0 N N N 0.439 21.745 29.291 0.881 1.242 1.422 HAP1 4TN 39 4TN HAP2 2HAP H 0 0 N N N -0.902 21.462 28.169 0.483 2.142 -0.064 HAP2 4TN 40 4TN HAA1 1HAA H 0 0 N N N 0.450 21.674 26.301 -0.958 2.895 1.848 HAA1 4TN 41 4TN HAA2 2HAA H 0 0 N N N 1.539 22.543 27.434 -1.938 2.116 0.582 HAA2 4TN 42 4TN HAA3 3HAA H 0 0 N N N 1.815 20.804 27.079 -1.545 1.227 2.049 HAA3 4TN 43 4TN HAB1 1HAB H 0 0 N N N -1.771 21.454 34.438 3.934 1.310 -1.140 HAB1 4TN 44 4TN HAB2 2HAB H 0 0 N N N -0.877 21.795 32.918 5.263 0.566 -0.230 HAB2 4TN 45 4TN HAB3 3HAB H 0 0 N N N -2.666 21.634 32.891 5.504 1.045 -1.922 HAB3 4TN 46 4TN HAC1 1HAC H 0 0 N N N -3.666 19.125 33.222 4.880 -0.457 -3.761 HAC1 4TN 47 4TN HAC2 2HAC H 0 0 N N N -3.236 19.973 31.698 3.596 -1.661 -3.537 HAC2 4TN 48 4TN HAC3 3HAC H 0 0 N N N -2.705 18.277 31.963 3.231 0.067 -3.373 HAC3 4TN 49 4TN HAQ1 1HAQ H 0 0 N N N -2.143 19.390 35.152 5.937 -1.564 -0.447 HAQ1 4TN 50 4TN HAQ2 2HAQ H 0 0 N N N -1.580 17.923 34.220 6.310 -1.509 -2.163 HAQ2 4TN 51 4TN HAR1 1HAR H 0 0 N N N 0.194 20.212 35.178 4.698 -3.359 -2.579 HAR1 4TN 52 4TN HAR2 2HAR H 0 0 N N N 0.025 18.579 35.964 5.991 -3.827 -1.485 HAR2 4TN 53 4TN HAD1 1HAD H 0 0 N N N 1.151 16.610 33.181 4.702 -2.811 1.427 HAD1 4TN 54 4TN HAD2 2HAD H 0 0 N N N 2.048 16.748 34.730 4.243 -4.525 1.459 HAD2 4TN 55 4TN HAD3 3HAD H 0 0 N N N 0.253 16.672 34.735 5.792 -4.033 0.745 HAD3 4TN 56 4TN HAE1 1HAE H 0 0 N N N 3.017 19.367 33.593 4.185 -5.772 -0.624 HAE1 4TN 57 4TN HAE2 2HAE H 0 0 N N N 2.212 20.183 34.976 2.528 -5.155 -0.487 HAE2 4TN 58 4TN HAE3 3HAE H 0 0 N N N 2.932 18.551 35.190 3.399 -5.022 -2.026 HAE3 4TN 59 # 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 4TN CAA CAP SING N N 1 4TN CAA HAA1 SING N N 2 4TN CAA HAA2 SING N N 3 4TN CAA HAA3 SING N N 4 4TN CAP OAS SING N N 5 4TN CAP HAP1 SING N N 6 4TN CAP HAP2 SING N N 7 4TN OAS CAW SING N N 8 4TN CAW CAN DOUB N N 9 4TN CAW CAY SING N N 10 4TN CAN CAZ SING N N 11 4TN CAN HAN SING N N 12 4TN CAZ CBA DOUB N N 13 4TN CAZ CBB SING N N 14 4TN CBB CAB SING N N 15 4TN CBB CAC SING N N 16 4TN CBB CAQ SING N N 17 4TN CAB HAB1 SING N N 18 4TN CAB HAB2 SING N N 19 4TN CAB HAB3 SING N N 20 4TN CAC HAC1 SING N N 21 4TN CAC HAC2 SING N N 22 4TN CAC HAC3 SING N N 23 4TN CAQ HAQ1 SING N N 24 4TN CAQ HAQ2 SING N N 25 4TN CAQ CAR SING N N 26 4TN CAR HAR1 SING N N 27 4TN CAR HAR2 SING N N 28 4TN CAR CBC SING N N 29 4TN CBC CBA SING N N 30 4TN CBC CAD SING N N 31 4TN CBC CAE SING N N 32 4TN CAD HAD1 SING N N 33 4TN CAD HAD2 SING N N 34 4TN CAD HAD3 SING N N 35 4TN CAE HAE1 SING N N 36 4TN CAE HAE2 SING N N 37 4TN CAE HAE3 SING N N 38 4TN CBA CAO SING N N 39 4TN CAO CAY DOUB N N 40 4TN CAO HAO SING N N 41 4TN CAY CAX SING N N 42 4TN CAX CAM SING N N 43 4TN CAX CAV DOUB N N 44 4TN CAM CAU DOUB N N 45 4TN CAM HAM SING N N 46 4TN CAV OAH SING N N 47 4TN CAV CAL SING N N 48 4TN OAH HAH SING N N 49 4TN CAL HAL SING N N 50 4TN CAL CAK DOUB N N 51 4TN CAK CAU SING N N 52 4TN CAK HAK SING N N 53 4TN CAU CAJ SING N N 54 4TN CAJ CAI DOUB N N 55 4TN CAJ HAJ SING N N 56 4TN CAI CAT SING N N 57 4TN CAI HAI SING N N 58 4TN CAT OAG SING N N 59 4TN CAT OAF DOUB N N 60 4TN OAG HAG SING N N 61 # 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 4TN SMILES ACDLabs 10.04 "O=C(O)\C=C\c3cc(c1c(OCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3" 4TN SMILES_CANONICAL CACTVS 3.341 "CCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C" 4TN SMILES CACTVS 3.341 "CCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C" 4TN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C" 4TN SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C" 4TN InChI InChI 1.03 "InChI=1S/C25H30O4/c1-6-29-22-15-20-19(24(2,3)11-12-25(20,4)5)14-18(22)17-13-16(7-9-21(17)26)8-10-23(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+" 4TN InChIKey InChI 1.03 FXYICDGGLYXLPD-CSKARUKUSA-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 4TN "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-[3-(3-ethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-hydroxyphenyl]prop-2-enoic acid" 4TN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[3-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-hydroxy-phenyl]prop-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 4TN "Create component" 2007-03-27 RCSB 4TN "Modify descriptor" 2011-06-04 RCSB #