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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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+/f/h27H 
4TN InChIKey         InChI                1.02b FXYICDGGLYXLPD-SHHIEYENDZ                                                                                                                                        
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                                                                                                                
# 
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"        
# 
