data_7FG
# 
_chem_comp.id                                    7FG 
_chem_comp.name                                  "ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-18 
_chem_comp.pdbx_modified_date                    2017-01-13 
_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                        402.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7FG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5TMS 
_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 
7FG C01 C1  C 0 1 N N N 20.325 -4.261 7.189 -4.368 -2.165 -0.976 C01 7FG 1  
7FG C02 C2  C 0 1 N N N 19.742 -3.507 8.393 -3.575 -3.428 -1.278 C02 7FG 2  
7FG C03 C3  C 0 1 N N N 18.500 -2.649 8.107 -2.073 -3.195 -1.357 C03 7FG 3  
7FG C04 C4  C 0 1 N N N 17.790 -2.827 6.747 -1.530 -2.434 -0.150 C04 7FG 4  
7FG C05 C5  C 0 1 N N N 16.658 -3.880 6.724 -1.679 -3.236 1.140  C05 7FG 5  
7FG C06 C6  C 0 1 N N N 17.118 -5.327 6.914 -3.133 -3.471 1.523  C06 7FG 6  
7FG C07 C7  C 0 1 N N N 18.384 -5.637 6.106 -3.973 -2.202 1.520  C07 7FG 7  
7FG C08 C8  C 0 1 N N N 19.403 -4.483 5.967 -3.826 -1.400 0.229  C08 7FG 8  
7FG C09 C9  C 0 1 N N N 18.761 -3.145 5.613 -2.343 -1.158 -0.002 C09 7FG 9  
7FG C10 C10 C 0 1 N N N 19.251 -2.242 4.715 -1.805 0.063  -0.069 C10 7FG 10 
7FG C11 C11 C 0 1 Y N N 20.477 -1.661 4.869 -0.350 0.219  -0.298 C11 7FG 11 
7FG C12 C12 C 0 1 Y N N 18.544 -1.855 3.615 -2.664 1.262  0.085  C12 7FG 12 
7FG C13 C13 C 0 1 Y N N 19.147 -1.696 2.415 -3.651 1.540  -0.859 C13 7FG 13 
7FG C14 C14 C 0 1 Y N N 18.486 -1.314 1.311 -4.452 2.652  -0.710 C14 7FG 14 
7FG C15 C15 C 0 1 Y N N 17.168 -1.068 1.341 -4.276 3.496  0.379  C15 7FG 15 
7FG C16 C16 C 0 1 Y N N 16.547 -1.220 2.522 -3.293 3.222  1.321  C16 7FG 16 
7FG C17 C17 C 0 1 Y N N 17.218 -1.601 3.621 -2.489 2.111  1.177  C17 7FG 17 
7FG C18 C18 C 0 1 Y N N 20.601 -0.376 5.267 0.112  0.817  -1.472 C18 7FG 18 
7FG C19 C19 C 0 1 Y N N 21.793 0.223  5.425 1.453  0.963  -1.684 C19 7FG 19 
7FG C20 C20 C 0 1 Y N N 22.955 -0.421 5.197 2.366  0.511  -0.723 C20 7FG 20 
7FG C21 C21 C 0 1 Y N N 22.844 -1.702 4.800 1.901  -0.088 0.454  C21 7FG 21 
7FG C22 C22 C 0 1 Y N N 21.648 -2.290 4.641 0.559  -0.227 0.664  C22 7FG 22 
7FG O01 O1  O 0 1 N N N 16.486 -0.683 0.231 -5.066 4.591  0.522  O01 7FG 23 
7FG H1  H1  H 0 1 N N N 20.644 -5.252 7.545 -4.349 -1.512 -1.857 H1  7FG 24 
7FG H2  H2  H 0 1 N N N 21.202 -3.696 6.841 -5.415 -2.436 -0.790 H2  7FG 25 
7FG H3  H3  H 0 1 N N N 19.470 -4.250 9.157 -3.826 -4.236 -0.609 H3  7FG 26 
7FG H4  H4  H 0 1 N N N 18.807 -1.595 8.180 -1.564 -4.164 -1.431 H4  7FG 27 
7FG H5  H5  H 0 1 N N N 17.325 -1.860 6.506 -0.471 -2.177 -0.313 H5  7FG 28 
7FG H6  H6  H 0 1 N N N 15.950 -3.638 7.531 -1.179 -4.205 1.022  H6  7FG 29 
7FG H7  H7  H 0 1 N N N 16.146 -3.809 5.753 -1.176 -2.703 1.956  H7  7FG 30 
7FG H8  H8  H 0 1 N N N 16.313 -6.002 6.586 -3.584 -4.259 0.941  H8  7FG 31 
7FG H9  H9  H 0 1 N N N 17.327 -5.496 7.981 -3.131 -3.850 2.569  H9  7FG 32 
7FG H10 H10 H 0 1 N N N 18.072 -5.933 5.094 -5.027 -2.471 1.659  H10 7FG 33 
7FG H11 H11 H 0 1 N N N 18.896 -6.480 6.594 -3.677 -1.575 2.370  H11 7FG 34 
7FG H12 H12 H 0 1 N N N 20.061 -4.749 5.126 -4.346 -0.433 0.325  H12 7FG 35 
7FG H15 H15 H 0 1 N N N 20.208 -1.885 2.342 -3.789 0.885  -1.707 H15 7FG 36 
7FG H16 H16 H 0 1 N N N 19.025 -1.203 0.382 -5.217 2.868  -1.441 H16 7FG 37 
7FG H17 H17 H 0 1 N N N 15.486 -1.032 2.589 -3.158 3.880  2.166  H17 7FG 38 
7FG H18 H18 H 0 1 N N N 16.674 -1.709 4.548 -1.728 1.895  1.913  H18 7FG 39 
7FG H19 H19 H 0 1 N N N 19.705 0.193  5.466 -0.593 1.165  -2.213 H19 7FG 40 
7FG H20 H20 H 0 1 N N N 21.821 1.254  5.745 1.810  1.425  -2.593 H20 7FG 41 
7FG H22 H22 H 0 1 N N N 23.740 -2.272 4.604 2.604  -0.438 1.196  H22 7FG 42 
7FG H23 H23 H 0 1 N N N 21.622 -3.319 4.314 0.200  -0.689 1.572  H23 7FG 43 
7FG H24 H24 H 0 1 N N N 15.570 -0.557 0.449 -5.874 4.430  1.029  H24 7FG 44 
7FG C1  C23 C 0 1 N N N ?      ?      ?     3.810  0.666  -0.950 C1  7FG 45 
7FG C2  C24 C 0 1 N N N ?      ?      ?     4.690  0.230  -0.022 C2  7FG 46 
7FG C3  C25 C 0 1 N N N ?      ?      ?     6.126  0.384  -0.248 C3  7FG 47 
7FG O2  O2  O 0 1 N N N ?      ?      ?     7.004  -0.051 0.679  O2  7FG 48 
7FG O1  O3  O 0 1 N N N ?      ?      ?     6.528  0.905  -1.270 O1  7FG 49 
7FG C6  C26 C 0 1 N N N ?      ?      ?     8.392  0.132  0.393  C6  7FG 50 
7FG C7  C27 C 0 1 N N N ?      ?      ?     9.228  -0.420 1.550  C7  7FG 51 
7FG H25 H25 H 0 1 N N N 20.526 -2.845 8.788 -3.898 -3.776 -2.284 H25 7FG 52 
7FG H26 H26 H 0 1 N N N 17.762 -2.871 8.892 -1.845 -2.633 -2.271 H26 7FG 53 
7FG H13 H13 H 0 1 N N N ?      ?      ?     4.168  1.128  -1.858 H13 7FG 54 
7FG H14 H14 H 0 1 N N N ?      ?      ?     4.332  -0.232 0.886  H14 7FG 55 
7FG H21 H21 H 0 1 N N N ?      ?      ?     8.647  -0.399 -0.524 H21 7FG 56 
7FG H27 H27 H 0 1 N N N ?      ?      ?     8.601  1.194  0.268  H27 7FG 57 
7FG H28 H28 H 0 1 N N N ?      ?      ?     10.287 -0.280 1.332  H28 7FG 58 
7FG H29 H29 H 0 1 N N N ?      ?      ?     8.973  0.111  2.468  H29 7FG 59 
7FG H30 H30 H 0 1 N N N ?      ?      ?     9.020  -1.482 1.675  H30 7FG 60 
# 
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 
7FG O01 C15 SING N N 1  
7FG C14 C15 DOUB Y N 2  
7FG C14 C13 SING Y N 3  
7FG C15 C16 SING Y N 4  
7FG C13 C12 DOUB Y N 5  
7FG C16 C17 DOUB Y N 6  
7FG C12 C17 SING Y N 7  
7FG C12 C10 SING N N 8  
7FG C22 C21 DOUB Y N 9  
7FG C22 C11 SING Y N 10 
7FG C10 C11 SING N N 11 
7FG C10 C09 DOUB N N 12 
7FG C21 C20 SING Y N 13 
7FG C11 C18 DOUB Y N 14 
7FG C20 C19 DOUB Y N 15 
7FG C18 C19 SING Y N 16 
7FG C09 C08 SING N N 17 
7FG C09 C04 SING N N 18 
7FG C08 C07 SING N N 19 
7FG C08 C01 SING N N 20 
7FG C07 C06 SING N N 21 
7FG C05 C04 SING N N 22 
7FG C05 C06 SING N N 23 
7FG C04 C03 SING N N 24 
7FG C01 C02 SING N N 25 
7FG C03 C02 SING N N 26 
7FG C01 H1  SING N N 27 
7FG C01 H2  SING N N 28 
7FG C02 H3  SING N N 29 
7FG C03 H4  SING N N 30 
7FG C04 H5  SING N N 31 
7FG C05 H6  SING N N 32 
7FG C05 H7  SING N N 33 
7FG C06 H8  SING N N 34 
7FG C06 H9  SING N N 35 
7FG C07 H10 SING N N 36 
7FG C07 H11 SING N N 37 
7FG C08 H12 SING N N 38 
7FG C13 H15 SING N N 39 
7FG C14 H16 SING N N 40 
7FG C16 H17 SING N N 41 
7FG C17 H18 SING N N 42 
7FG C18 H19 SING N N 43 
7FG C19 H20 SING N N 44 
7FG C21 H22 SING N N 45 
7FG C22 H23 SING N N 46 
7FG O01 H24 SING N N 47 
7FG C20 C1  SING N N 48 
7FG C1  C2  DOUB N N 49 
7FG C2  C3  SING N N 50 
7FG C3  O2  SING N N 51 
7FG C3  O1  DOUB N N 52 
7FG O2  C6  SING N N 53 
7FG C6  C7  SING N N 54 
7FG C02 H25 SING N N 55 
7FG C03 H26 SING N N 56 
7FG C1  H13 SING N N 57 
7FG C2  H14 SING N N 58 
7FG C6  H21 SING N N 59 
7FG C6  H27 SING N N 60 
7FG C7  H28 SING N N 61 
7FG C7  H29 SING N N 62 
7FG C7  H30 SING N N 63 
# 
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 
7FG SMILES           ACDLabs              12.01 "C1CCC\2CCCC1C/2=C(/c3ccc(\C=C\C(OCC)=O)cc3)c4ccc(cc4)O"                                                                                             
7FG InChI            InChI                1.03  "InChI=1S/C27H30O3/c1-2-30-25(29)18-11-19-9-12-22(13-10-19)27(23-14-16-24(28)17-15-23)26-20-5-3-6-21(26)8-4-7-20/h9-18,20-21,28H,2-8H2,1H3/t20-,21+" 
7FG InChIKey         InChI                1.03  RHVDRAUCYCKSOX-OYRHEFFESA-N                                                                                                                          
7FG SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4"                                                                                          
7FG SMILES           CACTVS               3.385 "CCOC(=O)C=Cc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4"                                                                                          
7FG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C=Cc1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)O"                                                                                                  
7FG SMILES           "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C=Cc1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(cc4)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 
7FG "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl 3-(4-{[(1s,5s)-bicyclo[3.3.1]nonan-9-ylidene](4-hydroxyphenyl)methyl}phenyl)prop-2-enoate" 
7FG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 3-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7FG "Create component" 2016-10-18 RCSB 
7FG "Initial release"  2017-01-18 RCSB 
# 
