data_E9T
# 
_chem_comp.id                                    E9T 
_chem_comp.name                                  "6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-09 
_chem_comp.pdbx_modified_date                    2018-05-18 
_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                        398.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E9T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6FX0 
_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 
E9T C4  C1  C 0 1 Y N N 13.258 -8.004  -7.650  2.661  1.446  -0.009 C4  E9T 1  
E9T C5  C2  C 0 1 Y N N 13.612 -7.128  -8.702  3.808  0.629  -0.004 C5  E9T 2  
E9T C6  C3  C 0 1 Y N N 14.933 -7.184  -9.215  3.665  -0.783 0.006  C6  E9T 3  
E9T C7  C4  C 0 1 Y N N 15.286 -6.315  -10.277 4.812  -1.600 0.012  C7  E9T 4  
E9T C8  C5  C 0 1 Y N N 14.390 -5.403  -10.765 6.047  -1.038 0.009  C8  E9T 5  
E9T C9  C6  C 0 1 Y N N 13.102 -5.298  -10.219 6.202  0.360  -0.000 C9  E9T 6  
E9T C10 C7  C 0 1 Y N N 12.714 -6.171  -9.231  5.093  1.191  -0.007 C10 E9T 7  
E9T C11 C8  C 0 1 N N N 12.174 -4.191  -10.661 7.556  0.947  -0.003 C11 E9T 8  
E9T C15 C9  C 0 1 N N N 14.665 -15.390 -4.152  -5.308 2.161  -1.249 C15 E9T 9  
E9T C1  C10 C 0 1 Y N N 14.155 -8.899  -7.150  1.426  0.881  -0.006 C1  E9T 10 
E9T C2  C11 C 0 1 Y N N 15.469 -8.967  -7.633  1.273  -0.515 -0.002 C2  E9T 11 
E9T C3  C12 C 0 1 Y N N 15.847 -8.097  -8.644  2.380  -1.344 0.009  C3  E9T 12 
E9T O12 O1  O 0 1 N N N 12.575 -3.428  -11.560 7.696  2.154  -0.011 O12 E9T 13 
E9T O13 O2  O 0 1 N N N 11.068 -4.066  -10.067 8.638  0.144  0.003  O13 E9T 14 
E9T O14 O3  O 0 1 N N N 19.124 -12.591 -5.350  -3.875 -2.747 0.013  O14 E9T 15 
E9T C16 C13 C 0 1 N N N 16.199 -15.407 -4.054  -5.755 0.697  -1.244 C16 E9T 16 
E9T C17 C14 C 0 1 N N N 16.782 -14.359 -5.022  -4.524 -0.212 -1.243 C17 E9T 17 
E9T C18 C15 C 0 1 N N N 16.274 -12.939 -4.670  -3.684 0.069  0.004  C18 E9T 18 
E9T C19 C16 C 0 1 N N N 14.728 -12.950 -4.739  -3.237 1.532  -0.001 C19 E9T 19 
E9T C20 C17 C 0 1 N N N 14.142 -14.000 -3.772  -4.468 2.441  -0.002 C20 E9T 20 
E9T C21 C18 C 0 1 N N N 16.631 -15.063 -2.619  -6.592 0.424  0.007  C21 E9T 21 
E9T C22 C19 C 0 1 N N N 16.102 -13.671 -2.241  -5.752 0.704  1.254  C22 E9T 22 
E9T C23 C20 C 0 1 N N N 16.680 -12.618 -3.213  -4.521 -0.205 1.255  C23 E9T 23 
E9T C24 C21 C 0 1 N N N 14.569 -13.662 -2.337  -5.305 2.167  1.249  C24 E9T 24 
E9T C25 C22 C 0 1 Y N N 16.836 -11.889 -5.640  -2.472 -0.827 0.005  C25 E9T 25 
E9T C26 C23 C 0 1 Y N N 18.212 -11.759 -5.911  -2.629 -2.207 0.009  C26 E9T 26 
E9T C27 C24 C 0 1 Y N N 18.684 -10.740 -6.742  -1.515 -3.035 0.010  C27 E9T 27 
E9T C28 C25 C 0 1 Y N N 17.803 -9.839  -7.304  -0.248 -2.490 0.006  C28 E9T 28 
E9T C29 C26 C 0 1 Y N N 16.434 -9.938  -7.067  -0.087 -1.105 0.002  C29 E9T 29 
E9T C30 C27 C 0 1 Y N N 15.983 -10.965 -6.243  -1.208 -0.275 -0.004 C30 E9T 30 
E9T H1  H1  H 0 1 N N N 12.261 -7.963  -7.237  2.764  2.521  -0.012 H1  E9T 31 
E9T H2  H2  H 0 1 N N N 16.275 -6.373  -10.707 4.708  -2.675 0.019  H2  E9T 32 
E9T H3  H3  H 0 1 N N N 14.678 -4.756  -11.580 6.921  -1.672 0.014  H3  E9T 33 
E9T H4  H4  H 0 1 N N N 11.704 -6.126  -8.851  5.217  2.264  -0.014 H4  E9T 34 
E9T H5  H5  H 0 1 N N N 14.361 -15.627 -5.182  -4.712 2.355  -2.140 H5  E9T 35 
E9T H6  H6  H 0 1 N N N 14.246 -16.140 -3.465  -6.185 2.808  -1.250 H6  E9T 36 
E9T H7  H7  H 0 1 N N N 13.847 -9.572  -6.363  0.551  1.514  -0.006 H7  E9T 37 
E9T H8  H8  H 0 1 N N N 16.865 -8.118  -9.004  2.256  -2.417 0.016  H8  E9T 38 
E9T H9  H9  H 0 1 N N N 10.606 -3.311  -10.413 9.504  0.574  0.001  H9  E9T 39 
E9T H10 H10 H 0 1 N N N 18.678 -13.234 -4.812  -4.238 -2.906 -0.870 H10 E9T 40 
E9T H11 H11 H 0 1 N N N 16.575 -16.405 -4.323  -6.353 0.497  -2.133 H11 E9T 41 
E9T H12 H12 H 0 1 N N N 16.475 -14.607 -6.049  -4.843 -1.254 -1.240 H12 E9T 42 
E9T H13 H13 H 0 1 N N N 17.880 -14.376 -4.953  -3.928 -0.017 -2.135 H13 E9T 43 
E9T H14 H14 H 0 1 N N N 14.348 -11.955 -4.464  -2.638 1.732  0.888  H14 E9T 44 
E9T H15 H15 H 0 1 N N N 14.415 -13.191 -5.766  -2.641 1.727  -0.892 H15 E9T 45 
E9T H16 H16 H 0 1 N N N 13.044 -13.988 -3.841  -4.149 3.484  -0.005 H16 E9T 46 
E9T H17 H17 H 0 1 N N N 16.222 -15.811 -1.924  -7.469 1.071  0.006  H17 E9T 47 
E9T H18 H18 H 0 1 N N N 17.729 -15.067 -2.557  -6.910 -0.619 0.010  H18 E9T 48 
E9T H19 H19 H 0 1 N N N 16.408 -13.427 -1.213  -6.348 0.509  2.145  H19 E9T 49 
E9T H20 H20 H 0 1 N N N 17.777 -12.619 -3.135  -4.839 -1.247 1.258  H20 E9T 50 
E9T H21 H21 H 0 1 N N N 16.294 -11.625 -2.941  -3.922 -0.005 2.144  H21 E9T 51 
E9T H22 H22 H 0 1 N N N 14.191 -12.665 -2.068  -4.706 2.367  2.138  H22 E9T 52 
E9T H23 H23 H 0 1 N N N 14.154 -14.410 -1.646  -6.181 2.815  1.249  H23 E9T 53 
E9T H24 H24 H 0 1 N N N 19.741 -10.657 -6.945  -1.640 -4.108 0.014  H24 E9T 54 
E9T H25 H25 H 0 1 N N N 18.179 -9.048  -7.935  0.618  -3.134 0.010  H25 E9T 55 
E9T H26 H26 H 0 1 N N N 14.922 -11.050 -6.062  -1.087 0.798  -0.012 H26 E9T 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 
E9T O12 C11 DOUB N N 1  
E9T C8  C7  DOUB Y N 2  
E9T C8  C9  SING Y N 3  
E9T C11 C9  SING N N 4  
E9T C11 O13 SING N N 5  
E9T C7  C6  SING Y N 6  
E9T C9  C10 DOUB Y N 7  
E9T C10 C5  SING Y N 8  
E9T C6  C5  DOUB Y N 9  
E9T C6  C3  SING Y N 10 
E9T C5  C4  SING Y N 11 
E9T C3  C2  DOUB Y N 12 
E9T C4  C1  DOUB Y N 13 
E9T C2  C1  SING Y N 14 
E9T C2  C29 SING N N 15 
E9T C28 C29 DOUB Y N 16 
E9T C28 C27 SING Y N 17 
E9T C29 C30 SING Y N 18 
E9T C27 C26 DOUB Y N 19 
E9T C30 C25 DOUB Y N 20 
E9T C26 C25 SING Y N 21 
E9T C26 O14 SING N N 22 
E9T C25 C18 SING N N 23 
E9T C17 C18 SING N N 24 
E9T C17 C16 SING N N 25 
E9T C19 C18 SING N N 26 
E9T C19 C20 SING N N 27 
E9T C18 C23 SING N N 28 
E9T C15 C16 SING N N 29 
E9T C15 C20 SING N N 30 
E9T C16 C21 SING N N 31 
E9T C20 C24 SING N N 32 
E9T C23 C22 SING N N 33 
E9T C21 C22 SING N N 34 
E9T C24 C22 SING N N 35 
E9T C4  H1  SING N N 36 
E9T C7  H2  SING N N 37 
E9T C8  H3  SING N N 38 
E9T C10 H4  SING N N 39 
E9T C15 H5  SING N N 40 
E9T C15 H6  SING N N 41 
E9T C1  H7  SING N N 42 
E9T C3  H8  SING N N 43 
E9T O13 H9  SING N N 44 
E9T O14 H10 SING N N 45 
E9T C16 H11 SING N N 46 
E9T C17 H12 SING N N 47 
E9T C17 H13 SING N N 48 
E9T C19 H14 SING N N 49 
E9T C19 H15 SING N N 50 
E9T C20 H16 SING N N 51 
E9T C21 H17 SING N N 52 
E9T C21 H18 SING N N 53 
E9T C22 H19 SING N N 54 
E9T C23 H20 SING N N 55 
E9T C23 H21 SING N N 56 
E9T C24 H22 SING N N 57 
E9T C24 H23 SING N N 58 
E9T C27 H24 SING N N 59 
E9T C28 H25 SING N N 60 
E9T C30 H26 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 
E9T InChI            InChI                1.03  "InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)/t16-,17+,18-,27-" 
E9T InChIKey         InChI                1.03  LDGIHZJOIQSHPB-HYVKCOOLSA-N                                                                                                                                                         
E9T SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5"                                                                                                                           
E9T SMILES           CACTVS               3.385 "OC(=O)c1ccc2cc(ccc2c1)c3ccc(O)c(c3)C45CC6CC(CC(C6)C4)C5"                                                                                                                           
E9T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)O"                                                                                                                         
E9T SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)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 
E9T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic 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 
E9T "Create component" 2018-03-09 EBI  
E9T "Initial release"  2018-05-23 RCSB 
# 
