data_5J1
# 
_chem_comp.id                                    5J1 
_chem_comp.name                                  "4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-28 
_chem_comp.pdbx_modified_date                    2016-04-29 
_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                        322.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5J1 
_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        5DXK 
_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 
5J1 C01 C1  C 0 1 N N N 18.941 -3.052 8.096 1.635  -2.467 1.207  C01 5J1 1  
5J1 C02 C2  C 0 1 N N N 17.444 -3.291 8.305 0.498  -3.422 1.545  C02 5J1 2  
5J1 C03 C3  C 0 1 N N N 16.665 -3.583 7.014 -0.866 -2.835 1.206  C03 5J1 3  
5J1 C04 C4  C 0 1 N N N 17.449 -4.192 5.835 -0.923 -2.264 -0.203 C04 5J1 4  
5J1 C05 C5  C 0 1 N N N 17.605 -5.729 5.884 -0.792 -3.350 -1.267 C05 5J1 5  
5J1 C06 C6  C 0 1 N N N 18.509 -6.258 7.004 0.584  -4.004 -1.258 C06 5J1 6  
5J1 C07 C7  C 0 1 N N N 19.749 -5.379 7.233 1.714  -2.981 -1.266 C07 5J1 7  
5J1 C08 C8  C 0 1 N N N 19.587 -3.865 6.955 1.525  -1.904 -0.202 C08 5J1 8  
5J1 C09 C9  C 0 1 N N N 18.825 -3.550 5.667 0.174  -1.220 -0.414 C09 5J1 9  
5J1 C10 C10 C 0 1 N N N 19.208 -2.598 4.753 0.001  -0.046 0.542  C10 5J1 10 
5J1 C11 C11 C 0 1 Y N N 20.492 -2.133 4.778 1.098  0.960  0.305  C11 5J1 11 
5J1 C12 C12 C 0 1 Y N N 18.480 -2.265 3.634 -1.337 0.604  0.302  C12 5J1 12 
5J1 C13 C13 C 0 1 Y N N 19.011 -2.391 2.393 -2.201 0.817  1.360  C13 5J1 13 
5J1 C14 C14 C 0 1 Y N N 18.341 -2.075 1.271 -3.426 1.418  1.143  C14 5J1 14 
5J1 C15 C15 C 0 1 Y N N 17.086 -1.601 1.318 -3.789 1.807  -0.138 C15 5J1 15 
5J1 C16 C16 C 0 1 Y N N 16.535 -1.461 2.532 -2.921 1.592  -1.198 C16 5J1 16 
5J1 C17 C17 C 0 1 Y N N 17.218 -1.777 3.643 -1.697 0.990  -0.976 C17 5J1 17 
5J1 C18 C18 C 0 1 Y N N 20.773 -0.864 5.156 1.864  1.407  1.365  C18 5J1 18 
5J1 C19 C19 C 0 1 Y N N 22.029 -0.383 5.195 2.870  2.330  1.151  C19 5J1 19 
5J1 C20 C20 C 0 1 Y N N 23.084 -1.147 4.859 3.111  2.807  -0.129 C20 5J1 20 
5J1 C21 C21 C 0 1 Y N N 22.827 -2.409 4.486 2.340  2.356  -1.191 C21 5J1 21 
5J1 C22 C22 C 0 1 Y N N 21.571 -2.878 4.448 1.339  1.430  -0.973 C22 5J1 22 
5J1 O01 O1  O 0 1 N N N 24.359 -0.675 4.894 4.100  3.714  -0.342 O01 5J1 23 
5J1 O02 O2  O 0 1 N N N 16.397 -1.277 0.193 -4.994 2.398  -0.354 O02 5J1 24 
5J1 H1  H1  H 0 1 N N N 19.460 -3.309 9.032 1.661  -1.655 1.938  H1  5J1 25 
5J1 H2  H2  H 0 1 N N N 19.087 -1.984 7.877 2.587  -3.011 1.295  H2  5J1 26 
5J1 H3  H3  H 0 1 N N N 17.013 -2.393 8.772 0.641  -4.395 1.099  H3  5J1 27 
5J1 H4  H4  H 0 1 N N N 17.323 -4.150 8.982 0.522  -3.586 2.642  H4  5J1 28 
5J1 H5  H5  H 0 1 N N N 16.233 -2.633 6.667 -1.621 -3.631 1.294  H5  5J1 29 
5J1 H6  H6  H 0 1 N N N 15.855 -4.283 7.268 -1.126 -2.066 1.937  H6  5J1 30 
5J1 H7  H7  H 0 1 N N N 16.877 -3.963 4.924 -1.896 -1.766 -0.338 H7  5J1 31 
5J1 H8  H8  H 0 1 N N N 16.605 -6.168 6.017 -1.555 -4.116 -1.092 H8  5J1 32 
5J1 H9  H9  H 0 1 N N N 18.026 -6.059 4.923 -0.975 -2.909 -2.252 H9  5J1 33 
5J1 H10 H10 H 0 1 N N N 17.927 -6.296 7.937 0.689  -4.714 -0.452 H10 5J1 34 
5J1 H11 H11 H 0 1 N N N 18.841 -7.272 6.738 0.672  -4.596 -2.193 H11 5J1 35 
5J1 H12 H12 H 0 1 N N N 20.550 -5.755 6.579 2.665  -3.493 -1.092 H12 5J1 36 
5J1 H13 H13 H 0 1 N N N 20.050 -5.495 8.285 1.762  -2.505 -2.252 H13 5J1 37 
5J1 H14 H14 H 0 1 N N N 20.603 -3.464 6.824 2.314  -1.146 -0.337 H14 5J1 38 
5J1 H15 H15 H 0 1 N N N 19.248 -4.397 5.107 0.120  -0.855 -1.445 H15 5J1 39 
5J1 H16 H16 H 0 1 N N N 18.814 -1.761 5.349 0.052  -0.404 1.570  H16 5J1 40 
5J1 H17 H17 H 0 1 N N N 20.021 -2.763 2.301 -1.918 0.514  2.357  H17 5J1 41 
5J1 H18 H18 H 0 1 N N N 18.822 -2.205 0.313 -4.100 1.585  1.970  H18 5J1 42 
5J1 H19 H19 H 0 1 N N N 15.525 -1.088 2.617 -3.202 1.893  -2.197 H19 5J1 43 
5J1 H20 H20 H 0 1 N N N 16.733 -1.634 4.598 -1.020 0.826  -1.801 H20 5J1 44 
5J1 H21 H21 H 0 1 N N N 19.958 -0.213 5.437 1.676  1.036  2.362  H21 5J1 45 
5J1 H22 H22 H 0 1 N N N 22.194 0.639  5.503 3.468  2.679  1.980  H22 5J1 46 
5J1 H23 H23 H 0 1 N N N 23.645 -3.059 4.212 2.526  2.726  -2.189 H23 5J1 47 
5J1 H24 H24 H 0 1 N N N 21.414 -3.901 4.139 0.739  1.079  -1.799 H24 5J1 48 
5J1 H25 H25 H 0 1 N N N 24.354 0.231  5.179 4.960  3.320  -0.541 H25 5J1 49 
5J1 H26 H26 H 0 1 N N N 15.533 -0.962 0.430 -4.978 3.362  -0.279 H26 5J1 50 
# 
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 
5J1 O02 C15 SING N N 1  
5J1 C14 C15 DOUB Y N 2  
5J1 C14 C13 SING Y N 3  
5J1 C15 C16 SING Y N 4  
5J1 C13 C12 DOUB Y N 5  
5J1 C16 C17 DOUB Y N 6  
5J1 C12 C17 SING Y N 7  
5J1 C12 C10 SING N N 8  
5J1 C22 C21 DOUB Y N 9  
5J1 C22 C11 SING Y N 10 
5J1 C21 C20 SING Y N 11 
5J1 C10 C11 SING N N 12 
5J1 C10 C09 SING N N 13 
5J1 C11 C18 DOUB Y N 14 
5J1 C20 O01 SING N N 15 
5J1 C20 C19 DOUB Y N 16 
5J1 C18 C19 SING Y N 17 
5J1 C09 C04 SING N N 18 
5J1 C09 C08 SING N N 19 
5J1 C04 C05 SING N N 20 
5J1 C04 C03 SING N N 21 
5J1 C05 C06 SING N N 22 
5J1 C08 C07 SING N N 23 
5J1 C08 C01 SING N N 24 
5J1 C06 C07 SING N N 25 
5J1 C03 C02 SING N N 26 
5J1 C01 C02 SING N N 27 
5J1 C01 H1  SING N N 28 
5J1 C01 H2  SING N N 29 
5J1 C02 H3  SING N N 30 
5J1 C02 H4  SING N N 31 
5J1 C03 H5  SING N N 32 
5J1 C03 H6  SING N N 33 
5J1 C04 H7  SING N N 34 
5J1 C05 H8  SING N N 35 
5J1 C05 H9  SING N N 36 
5J1 C06 H10 SING N N 37 
5J1 C06 H11 SING N N 38 
5J1 C07 H12 SING N N 39 
5J1 C07 H13 SING N N 40 
5J1 C08 H14 SING N N 41 
5J1 C09 H15 SING N N 42 
5J1 C10 H16 SING N N 43 
5J1 C13 H17 SING N N 44 
5J1 C14 H18 SING N N 45 
5J1 C16 H19 SING N N 46 
5J1 C17 H20 SING N N 47 
5J1 C18 H21 SING N N 48 
5J1 C19 H22 SING N N 49 
5J1 C21 H23 SING N N 50 
5J1 C22 H24 SING N N 51 
5J1 O01 H25 SING N N 52 
5J1 O02 H26 SING N N 53 
# 
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 
5J1 SMILES           ACDLabs              12.01 "C1CCC2CCCC1C2C(c3ccc(O)cc3)c4ccc(cc4)O"                                                                                        
5J1 InChI            InChI                1.03  "InChI=1S/C22H26O2/c23-19-11-7-17(8-12-19)22(18-9-13-20(24)14-10-18)21-15-3-1-4-16(21)6-2-5-15/h7-16,21-24H,1-6H2/t15-,16+,21-" 
5J1 InChIKey         InChI                1.03  XMGZSDUYJAXVID-VPTLXERWSA-N                                                                                                     
5J1 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4"                                                                                        
5J1 SMILES           CACTVS               3.385 "Oc1ccc(cc1)C(C2C3CCCC2CCC3)c4ccc(O)cc4"                                                                                        
5J1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)O"                                                                                        
5J1 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(c2ccc(cc2)O)C3C4CCCC3CCC4)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 
5J1 "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol"     
5J1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[9-bicyclo[3.3.1]nonanyl-(4-hydroxyphenyl)methyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5J1 "Create component" 2015-09-28 RCSB 
5J1 "Initial release"  2016-05-04 RCSB 
# 
