data_3TN # _chem_comp.id 3TN _chem_comp.name "(2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 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 380.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TN _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 3TN CAA CAA C 0 1 N N N -0.876 -20.774 29.323 -1.177 0.198 -1.023 CAA 3TN 1 3TN OAR OAR O 0 1 N N N -1.137 -19.396 29.477 -0.194 0.200 0.010 OAR 3TN 2 3TN CAV CAV C 0 1 N N N -1.313 -18.971 30.757 0.817 -0.709 -0.096 CAV 3TN 3 3TN CAN CAN C 0 1 N N N -0.281 -19.152 31.693 1.978 -0.348 -0.777 CAN 3TN 4 3TN CAY CAY C 0 1 N N N -0.408 -18.710 33.017 3.066 -1.239 -0.918 CAY 3TN 5 3TN CBA CBA C 0 1 N N N 0.770 -18.967 34.000 4.317 -0.775 -1.675 CBA 3TN 6 3TN CAB CAB C 0 1 N N N 0.820 -20.476 34.352 4.784 0.626 -1.212 CAB 3TN 7 3TN CAC CAC C 0 1 N N N 2.118 -18.554 33.386 3.985 -0.702 -3.182 CAC 3TN 8 3TN CAP CAP C 0 1 N N N 0.561 -18.144 35.278 5.509 -1.730 -1.445 CAP 3TN 9 3TN CAQ CAQ C 0 1 N N N -0.874 -18.212 35.814 5.102 -3.189 -1.572 CAQ 3TN 10 3TN CBB CBB C 0 1 N N N -1.880 -17.572 34.839 4.057 -3.592 -0.508 CBB 3TN 11 3TN CAD CAD C 0 1 N N N -1.754 -16.039 34.849 4.742 -3.750 0.868 CAD 3TN 12 3TN CAE CAE C 0 1 N N N -3.285 -17.969 35.281 3.507 -4.973 -0.939 CAE 3TN 13 3TN CAZ CAZ C 0 1 N N N -1.621 -18.083 33.402 2.942 -2.546 -0.385 CAZ 3TN 14 3TN CAO CAO C 0 1 N N N -2.653 -17.912 32.447 1.762 -2.878 0.317 CAO 3TN 15 3TN CAX CAX C 0 1 N N N -2.516 -18.344 31.124 0.712 -1.973 0.459 CAX 3TN 16 3TN CAW CAW C 0 1 N N N -3.575 -18.144 30.210 -0.476 -2.374 1.185 CAW 3TN 17 3TN CAM CAM C 0 1 N N N -4.853 -18.669 30.485 -1.528 -2.973 0.492 CAM 3TN 18 3TN CAU CAU C 0 1 N N N -3.400 -17.394 29.036 -0.577 -2.167 2.561 CAU 3TN 19 3TN OAH OAH O 0 1 N N N -2.163 -16.855 28.756 0.436 -1.584 3.265 OAH 3TN 20 3TN CAL CAL C 0 1 N N N -4.489 -17.200 28.156 -1.729 -2.559 3.243 CAL 3TN 21 3TN CAK CAK C 0 1 N N N -5.759 -17.740 28.445 -2.780 -3.158 2.549 CAK 3TN 22 3TN CAT CAT C 0 1 N N N -5.945 -18.500 29.611 -2.680 -3.365 1.173 CAT 3TN 23 3TN CAJ CAJ C 0 1 N N N -7.176 -19.041 30.043 -3.776 -3.989 0.451 CAJ 3TN 24 3TN CAI CAI C 0 1 N N N -8.407 -18.430 29.742 -3.981 -3.906 -0.883 CAI 3TN 25 3TN CAS CAS C 0 1 N N N -9.661 -18.865 30.198 -5.131 -4.597 -1.499 CAS 3TN 26 3TN OAG OAG O 0 1 N N N -10.647 -18.201 29.819 -5.108 -4.372 -2.834 OAG 3TN 27 3TN OAF OAF O 0 1 N N N -9.757 -19.867 30.955 -5.972 -5.263 -0.920 OAF 3TN 28 3TN HAG HAG H 0 1 N N N -11.440 -18.572 30.188 -5.856 -4.810 -3.293 HAG 3TN 29 3TN HAI HAI H 0 1 N N N -8.385 -17.555 29.109 -3.316 -3.349 -1.533 HAI 3TN 30 3TN HAJ HAJ H 0 1 N N N -7.172 -19.952 30.623 -4.472 -4.587 1.051 HAJ 3TN 31 3TN HAM HAM H 0 1 N N N -5.001 -19.222 31.401 -1.450 -3.135 -0.582 HAM 3TN 32 3TN HAH HAH H 0 1 N N N -2.076 -16.731 27.818 0.090 -1.182 4.077 HAH 3TN 33 3TN HAL HAL H 0 1 N N N -4.346 -16.630 27.250 -1.814 -2.401 4.315 HAL 3TN 34 3TN HAK HAK H 0 1 N N N -6.586 -17.570 27.772 -3.672 -3.458 3.095 HAK 3TN 35 3TN HAO HAO H 0 1 N N N -3.573 -17.434 32.750 1.651 -3.864 0.764 HAO 3TN 36 3TN HAN HAN H 0 1 N N N 0.631 -19.643 31.385 2.031 0.652 -1.202 HAN 3TN 37 3TN HAA1 1HAA H 0 0 N N N -0.808 -21.017 28.252 -1.383 -0.831 -1.328 HAA1 3TN 38 3TN HAA2 2HAA H 0 0 N N N 0.074 -21.024 29.817 -0.813 0.777 -1.875 HAA2 3TN 39 3TN HAA3 3HAA H 0 0 N N N -1.691 -21.355 29.780 -2.094 0.653 -0.641 HAA3 3TN 40 3TN HAB1 1HAB H 0 0 N N N 0.832 -21.069 33.426 3.934 1.310 -1.140 HAB1 3TN 41 3TN HAB2 2HAB H 0 0 N N N 1.730 -20.687 34.934 5.263 0.566 -0.230 HAB2 3TN 42 3TN HAB3 3HAB H 0 0 N N N -0.066 -20.743 34.947 5.504 1.045 -1.922 HAB3 3TN 43 3TN HAC1 1HAC H 0 0 N N N 2.010 -18.455 32.296 4.880 -0.457 -3.761 HAC1 3TN 44 3TN HAC2 2HAC H 0 0 N N N 2.435 -17.590 33.812 3.596 -1.661 -3.537 HAC2 3TN 45 3TN HAC3 3HAC H 0 0 N N N 2.874 -19.321 33.611 3.231 0.067 -3.373 HAC3 3TN 46 3TN HAP1 1HAP H 0 0 N N N 1.237 -18.535 36.053 5.937 -1.564 -0.447 HAP1 3TN 47 3TN HAP2 2HAP H 0 0 N N N 0.769 -17.093 35.029 6.310 -1.509 -2.163 HAP2 3TN 48 3TN HAQ1 1HAQ H 0 0 N N N -1.147 -19.268 35.959 4.698 -3.359 -2.579 HAQ1 3TN 49 3TN HAQ2 2HAQ H 0 0 N N N -0.913 -17.655 36.762 5.991 -3.827 -1.485 HAQ2 3TN 50 3TN HAD1 1HAD H 0 0 N N N -1.724 -15.680 35.888 4.702 -2.811 1.427 HAD1 3TN 51 3TN HAD2 2HAD H 0 0 N N N -0.829 -15.744 34.332 4.243 -4.525 1.459 HAD2 3TN 52 3TN HAD3 3HAD H 0 0 N N N -2.619 -15.597 34.333 5.792 -4.033 0.745 HAD3 3TN 53 3TN HAE1 1HAE H 0 0 N N N -3.312 -18.065 36.377 4.185 -5.772 -0.624 HAE1 3TN 54 3TN HAE2 2HAE H 0 0 N N N -4.001 -17.197 34.963 2.528 -5.155 -0.487 HAE2 3TN 55 3TN HAE3 3HAE H 0 0 N N N -3.555 -18.932 34.822 3.399 -5.022 -2.026 HAE3 3TN 56 # 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 3TN CAA OAR SING N N 1 3TN CAA HAA1 SING N N 2 3TN CAA HAA2 SING N N 3 3TN CAA HAA3 SING N N 4 3TN OAR CAV SING N N 5 3TN CAV CAN DOUB N N 6 3TN CAV CAX SING N N 7 3TN CAN CAY SING N N 8 3TN CAN HAN SING N N 9 3TN CAY CAZ DOUB N N 10 3TN CAY CBA SING N N 11 3TN CBA CAB SING N N 12 3TN CBA CAC SING N N 13 3TN CBA CAP SING N N 14 3TN CAB HAB1 SING N N 15 3TN CAB HAB2 SING N N 16 3TN CAB HAB3 SING N N 17 3TN CAC HAC1 SING N N 18 3TN CAC HAC2 SING N N 19 3TN CAC HAC3 SING N N 20 3TN CAP HAP1 SING N N 21 3TN CAP HAP2 SING N N 22 3TN CAP CAQ SING N N 23 3TN CAQ HAQ1 SING N N 24 3TN CAQ HAQ2 SING N N 25 3TN CAQ CBB SING N N 26 3TN CBB CAZ SING N N 27 3TN CBB CAD SING N N 28 3TN CBB CAE SING N N 29 3TN CAD HAD1 SING N N 30 3TN CAD HAD2 SING N N 31 3TN CAD HAD3 SING N N 32 3TN CAE HAE1 SING N N 33 3TN CAE HAE2 SING N N 34 3TN CAE HAE3 SING N N 35 3TN CAZ CAO SING N N 36 3TN CAO CAX DOUB N N 37 3TN CAO HAO SING N N 38 3TN CAX CAW SING N N 39 3TN CAW CAM SING N N 40 3TN CAW CAU DOUB N N 41 3TN CAM CAT DOUB N N 42 3TN CAM HAM SING N N 43 3TN CAU OAH SING N N 44 3TN CAU CAL SING N N 45 3TN OAH HAH SING N N 46 3TN CAL HAL SING N N 47 3TN CAL CAK DOUB N N 48 3TN CAK CAT SING N N 49 3TN CAK HAK SING N N 50 3TN CAT CAJ SING N N 51 3TN CAJ CAI DOUB N N 52 3TN CAJ HAJ SING N N 53 3TN CAI CAS SING N N 54 3TN CAI HAI SING N N 55 3TN CAS OAG SING N N 56 3TN CAS OAF DOUB N N 57 3TN OAG HAG SING N N 58 # 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 3TN SMILES ACDLabs 10.04 "O=C(O)\C=C\c3cc(c1c(OC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3" 3TN SMILES_CANONICAL CACTVS 3.341 "COc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C" 3TN SMILES CACTVS 3.341 "COc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C" 3TN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C" 3TN SMILES "OpenEye OEToolkits" 1.5.0 "CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(=O)O)(C)C)C" 3TN InChI InChI 1.03 "InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)19-14-21(28-5)17(13-18(19)23)16-12-15(6-8-20(16)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+" 3TN InChIKey InChI 1.03 HEFCFLAGDDRJLE-VQHVLOKHSA-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 3TN "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid" 3TN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-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 3TN "Create component" 2007-03-27 RCSB 3TN "Modify descriptor" 2011-06-04 RCSB #