data_5TN # _chem_comp.id 5TN _chem_comp.name "(2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 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 408.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TN _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 EBI # 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 5TN CAA CAA C 0 1 N N N 1.058 19.174 27.189 -2.896 1.555 -2.216 CAA 5TN 1 5TN CAP CAP C 0 1 N N N 0.813 20.428 28.043 -2.217 1.048 -0.956 CAP 5TN 2 5TN CAQ CAQ C 0 1 N N N 0.408 20.038 29.470 -0.763 0.680 -1.206 CAQ 5TN 3 5TN OAT OAT O 0 1 N N N 1.211 18.850 29.704 -0.194 0.200 0.010 OAT 5TN 4 5TN CAX CAX C 0 1 N N N 1.357 18.447 30.998 0.817 -0.709 -0.096 CAX 5TN 5 5TN CAN CAN C 0 1 N N N 0.352 18.664 31.940 1.978 -0.348 -0.777 CAN 5TN 6 5TN CBA CBA C 0 1 N N N 0.479 18.248 33.264 3.066 -1.239 -0.918 CBA 5TN 7 5TN CBC CBC C 0 1 N N N -0.689 18.539 34.238 4.317 -0.775 -1.675 CBC 5TN 8 5TN CAB CAB C 0 1 N N N -0.732 20.051 34.516 4.784 0.626 -1.212 CAB 5TN 9 5TN CAC CAC C 0 1 N N N -2.019 18.079 33.650 3.985 -0.702 -3.182 CAC 5TN 10 5TN CAR CAR C 0 1 N N N -0.509 17.793 35.548 5.509 -1.730 -1.445 CAR 5TN 11 5TN CAS CAS C 0 1 N N N 0.924 17.853 36.051 5.102 -3.189 -1.572 CAS 5TN 12 5TN CBD CBD C 0 1 N N N 1.881 17.126 35.115 4.057 -3.592 -0.508 CBD 5TN 13 5TN CAD CAD C 0 1 N N N 1.624 15.630 35.179 4.742 -3.750 0.868 CAD 5TN 14 5TN CAE CAE C 0 1 N N N 3.303 17.431 35.569 3.507 -4.973 -0.939 CAE 5TN 15 5TN CBB CBB C 0 1 N N N 1.668 17.612 33.657 2.942 -2.546 -0.385 CBB 5TN 16 5TN CAO CAO C 0 1 N N N 2.669 17.395 32.703 1.762 -2.878 0.317 CAO 5TN 17 5TN CAZ CAZ C 0 1 N N N 2.527 17.797 31.371 0.712 -1.973 0.459 CAZ 5TN 18 5TN CAY CAY C 0 1 N N N 3.552 17.614 30.432 -0.476 -2.374 1.185 CAY 5TN 19 5TN CAM CAM C 0 1 N N N 4.803 18.182 30.700 -0.539 -2.150 2.561 CAM 5TN 20 5TN CAW CAW C 0 1 N N N 3.366 16.909 29.236 -1.548 -2.976 0.527 CAW 5TN 21 5TN OAH OAH O 0 1 N N N 2.149 16.364 28.952 -1.514 -3.206 -0.817 OAH 5TN 22 5TN CAL CAL C 0 1 N N N 4.429 16.782 28.331 -2.683 -3.355 1.243 CAL 5TN 23 5TN CAK CAK C 0 1 N N N 5.685 17.351 28.611 -2.747 -3.131 2.619 CAK 5TN 24 5TN CAV CAV C 0 1 N N N 5.884 18.057 29.808 -1.675 -2.529 3.277 CAV 5TN 25 5TN CAJ CAJ C 0 1 N N N 7.116 18.633 30.170 -1.741 -2.297 4.712 CAJ 5TN 26 5TN CAI CAI C 0 1 N N N 8.363 18.118 29.790 -0.983 -1.412 5.396 CAI 5TN 27 5TN CAU CAU C 0 1 N N N 9.595 18.661 30.174 -1.155 -1.263 6.855 CAU 5TN 28 5TN OAG OAG O 0 1 N N N 10.603 18.074 29.749 -0.296 -0.315 7.298 OAG 5TN 29 5TN OAF OAF O 0 1 N N N 9.663 19.684 30.902 -1.933 -1.882 7.560 OAF 5TN 30 5TN HAG HAG H 0 1 N N N 11.383 18.518 30.060 -0.369 -0.177 8.267 HAG 5TN 31 5TN HAI HAI H 0 1 N N N 8.374 17.242 29.158 -0.245 -0.787 4.905 HAI 5TN 32 5TN HAJ HAJ H 0 1 N N N 7.100 19.526 30.777 -2.486 -2.884 5.262 HAJ 5TN 33 5TN HAM HAM H 0 1 N N N 4.943 18.732 31.619 0.297 -1.681 3.076 HAM 5TN 34 5TN HAH HAH H 0 1 N N N 1.662 16.237 29.758 -2.118 -3.928 -1.048 HAH 5TN 35 5TN HAL HAL H 0 1 N N N 4.282 16.241 27.408 -3.522 -3.824 0.736 HAL 5TN 36 5TN HAK HAK H 0 1 N N N 6.496 17.245 27.905 -3.638 -3.432 3.164 HAK 5TN 37 5TN HAO HAO H 0 1 N N N 3.581 16.901 33.005 1.651 -3.864 0.764 HAO 5TN 38 5TN HAN HAN H 0 1 N N N -0.552 19.170 31.634 2.031 0.652 -1.202 HAN 5TN 39 5TN HAQ1 1HAQ H 0 0 N N N 0.632 20.835 30.194 -0.684 -0.108 -1.963 HAQ1 5TN 40 5TN HAQ2 2HAQ H 0 0 N N N -0.672 19.867 29.588 -0.191 1.551 -1.539 HAQ2 5TN 41 5TN HAP1 1HAP H 0 0 N N N 1.737 21.024 28.081 -2.757 0.176 -0.569 HAP1 5TN 42 5TN HAP2 2HAP H 0 0 N N N -0.001 21.013 27.590 -2.274 1.811 -0.170 HAP2 5TN 43 5TN HAA1 1HAA H 0 0 N N N 1.117 19.458 26.128 -2.884 0.793 -3.002 HAA1 5TN 44 5TN HAA2 2HAA H 0 0 N N N 2.003 18.701 27.495 -3.940 1.812 -2.008 HAA2 5TN 45 5TN HAA3 3HAA H 0 0 N N N 0.230 18.465 27.333 -2.396 2.451 -2.598 HAA3 5TN 46 5TN HAB1 1HAB H 0 0 N N N -0.742 20.224 35.602 3.934 1.310 -1.140 HAB1 5TN 47 5TN HAB2 2HAB H 0 0 N N N 0.156 20.530 34.077 5.263 0.566 -0.230 HAB2 5TN 48 5TN HAB3 3HAB H 0 0 N N N -1.640 20.480 34.068 5.504 1.045 -1.922 HAB3 5TN 49 5TN HAC1 1HAC H 0 0 N N N -2.758 17.968 34.457 4.880 -0.457 -3.761 HAC1 5TN 50 5TN HAC2 2HAC H 0 0 N N N -2.377 18.825 32.925 3.596 -1.661 -3.537 HAC2 5TN 51 5TN HAC3 3HAC H 0 0 N N N -1.881 17.112 33.144 3.231 0.067 -3.373 HAC3 5TN 52 5TN HAR1 1HAR H 0 0 N N N -1.165 18.249 36.304 5.937 -1.564 -0.447 HAR1 5TN 53 5TN HAR2 2HAR H 0 0 N N N -0.763 16.737 35.375 6.310 -1.509 -2.163 HAR2 5TN 54 5TN HAS1 1HAS H 0 0 N N N 1.230 18.907 36.120 4.698 -3.359 -2.579 HAS1 5TN 55 5TN HAS2 2HAS H 0 0 N N N 0.964 17.361 37.034 5.991 -3.827 -1.485 HAS2 5TN 56 5TN HAD1 1HAD H 0 0 N N N 1.562 15.224 34.159 4.702 -2.811 1.427 HAD1 5TN 57 5TN HAD2 2HAD H 0 0 N N N 2.447 15.139 35.719 4.243 -4.525 1.459 HAD2 5TN 58 5TN HAD3 3HAD H 0 0 N N N 0.677 15.443 35.706 5.792 -4.033 0.745 HAD3 5TN 59 5TN HAE1 1HAE H 0 0 N N N 3.961 17.505 34.691 4.185 -5.772 -0.624 HAE1 5TN 60 5TN HAE2 2HAE H 0 0 N N N 3.316 18.384 36.118 2.528 -5.155 -0.487 HAE2 5TN 61 5TN HAE3 3HAE H 0 0 N N N 3.659 16.624 36.227 3.399 -5.022 -2.026 HAE3 5TN 62 # 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 5TN CAA CAP SING N N 1 5TN CAA HAA1 SING N N 2 5TN CAA HAA2 SING N N 3 5TN CAA HAA3 SING N N 4 5TN CAP CAQ SING N N 5 5TN CAP HAP1 SING N N 6 5TN CAP HAP2 SING N N 7 5TN CAQ OAT SING N N 8 5TN CAQ HAQ1 SING N N 9 5TN CAQ HAQ2 SING N N 10 5TN OAT CAX SING N N 11 5TN CAX CAN DOUB N N 12 5TN CAX CAZ SING N N 13 5TN CAN CBA SING N N 14 5TN CAN HAN SING N N 15 5TN CBA CBB DOUB N N 16 5TN CBA CBC SING N N 17 5TN CBC CAB SING N N 18 5TN CBC CAC SING N N 19 5TN CBC CAR SING N N 20 5TN CAB HAB1 SING N N 21 5TN CAB HAB2 SING N N 22 5TN CAB HAB3 SING N N 23 5TN CAC HAC1 SING N N 24 5TN CAC HAC2 SING N N 25 5TN CAC HAC3 SING N N 26 5TN CAR HAR1 SING N N 27 5TN CAR HAR2 SING N N 28 5TN CAR CAS SING N N 29 5TN CAS HAS1 SING N N 30 5TN CAS HAS2 SING N N 31 5TN CAS CBD SING N N 32 5TN CBD CBB SING N N 33 5TN CBD CAD SING N N 34 5TN CBD CAE SING N N 35 5TN CAD HAD1 SING N N 36 5TN CAD HAD2 SING N N 37 5TN CAD HAD3 SING N N 38 5TN CAE HAE1 SING N N 39 5TN CAE HAE2 SING N N 40 5TN CAE HAE3 SING N N 41 5TN CBB CAO SING N N 42 5TN CAO CAZ DOUB N N 43 5TN CAO HAO SING N N 44 5TN CAZ CAY SING N N 45 5TN CAY CAM SING N N 46 5TN CAY CAW DOUB N N 47 5TN CAM CAV DOUB N N 48 5TN CAM HAM SING N N 49 5TN CAW OAH SING N N 50 5TN CAW CAL SING N N 51 5TN OAH HAH SING N N 52 5TN CAL HAL SING N N 53 5TN CAL CAK DOUB N N 54 5TN CAK CAV SING N N 55 5TN CAK HAK SING N N 56 5TN CAV CAJ SING N N 57 5TN CAJ CAI DOUB N N 58 5TN CAJ HAJ SING N N 59 5TN CAI CAU SING N N 60 5TN CAI HAI SING N N 61 5TN CAU OAG SING N N 62 5TN CAU OAF DOUB N N 63 5TN OAG HAG SING N N 64 # 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 5TN SMILES ACDLabs 10.04 "O=C(O)\C=C\c3cc(c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3" 5TN SMILES_CANONICAL CACTVS 3.341 "CCCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C" 5TN SMILES CACTVS 3.341 "CCCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C" 5TN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C" 5TN SMILES "OpenEye OEToolkits" 1.5.0 "CCCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C" 5TN InChI InChI 1.03 "InChI=1S/C26H32O4/c1-6-13-30-23-16-21-20(25(2,3)11-12-26(21,4)5)15-19(23)18-14-17(7-9-22(18)27)8-10-24(28)29/h7-10,14-16,27H,6,11-13H2,1-5H3,(H,28,29)/b10-8+" 5TN InChIKey InChI 1.03 DJVKZKGDIQNPRJ-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 5TN "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid" 5TN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)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 5TN "Create component" 2007-03-27 EBI 5TN "Modify descriptor" 2011-06-04 RCSB #