data_5K2
# 
_chem_comp.id                                    5K2 
_chem_comp.name                                  "4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-10-06 
_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                        328.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5K2 
_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        5DYB 
_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 
5K2 C01 C1  C 0 1 N N N 19.590 12.571 7.392 -0.651 -2.007 -0.957 C01 5K2 1  
5K2 C02 C2  C 0 1 N N N 19.161 11.640 8.549 -1.646 -2.581 0.049  C02 5K2 2  
5K2 C03 C3  C 0 1 Y N N 18.478 10.492 8.127 -2.914 -1.771 0.091  C03 5K2 3  
5K2 C04 C4  C 0 1 Y N N 18.438 9.369  8.988 -4.049 -2.402 0.591  C04 5K2 4  
5K2 C05 C5  C 0 1 Y N N 17.755 8.207  8.594 -5.250 -1.729 0.676  C05 5K2 5  
5K2 C06 C6  C 0 1 Y N N 17.105 8.161  7.342 -5.330 -0.412 0.263  C06 5K2 6  
5K2 C07 C7  C 0 1 Y N N 17.135 9.274  6.476 -4.207 0.215  -0.236 C07 5K2 7  
5K2 C08 C8  C 0 1 Y N N 17.821 10.444 6.863 -2.999 -0.464 -0.330 C08 5K2 8  
5K2 C09 C9  C 0 1 N N N 17.833 11.540 5.985 -1.830 0.285  -0.919 C09 5K2 9  
5K2 C10 C10 C 0 1 N N N 18.837 12.529 6.184 -0.564 -0.513 -0.715 C10 5K2 10 
5K2 C11 C11 C 0 1 N N N 19.461 13.113 5.043 0.580  0.072  -0.338 C11 5K2 11 
5K2 C12 C12 C 0 1 Y N N 20.796 13.541 5.136 0.625  1.536  -0.112 C12 5K2 12 
5K2 C13 C13 C 0 1 Y N N 21.842 12.576 5.182 0.413  2.414  -1.174 C13 5K2 13 
5K2 C14 C14 C 0 1 Y N N 23.179 12.984 5.268 0.454  3.776  -0.959 C14 5K2 14 
5K2 C15 C15 C 0 1 Y N N 23.464 14.370 5.296 0.708  4.273  0.312  C15 5K2 15 
5K2 O01 O1  O 0 1 N N N 24.767 14.751 5.377 0.749  5.615  0.520  O01 5K2 16 
5K2 C16 C16 C 0 1 Y N N 22.456 15.344 5.244 0.920  3.401  1.372  C16 5K2 17 
5K2 C17 C17 C 0 1 Y N N 21.109 14.930 5.159 0.874  2.038  1.165  C17 5K2 18 
5K2 C18 C18 C 0 1 Y N N 18.755 13.502 3.875 1.802  -0.746 -0.148 C18 5K2 19 
5K2 C19 C19 C 0 1 Y N N 19.444 13.531 2.642 1.849  -1.709 0.860  C19 5K2 20 
5K2 C20 C20 C 0 1 Y N N 18.788 13.926 1.451 2.985  -2.471 1.031  C20 5K2 21 
5K2 C21 C21 C 0 1 Y N N 17.430 14.292 1.520 4.082  -2.281 0.201  C21 5K2 22 
5K2 O02 O2  O 0 1 N N N 16.775 14.673 0.393 5.200  -3.034 0.372  O02 5K2 23 
5K2 C22 C22 C 0 1 Y N N 16.723 14.270 2.741 4.039  -1.323 -0.803 C22 5K2 24 
5K2 C23 C23 C 0 1 Y N N 17.388 13.881 3.917 2.905  -0.557 -0.979 C23 5K2 25 
5K2 H1  H1  H 0 1 N N N 20.630 12.318 7.138 0.328  -2.462 -0.809 H1  5K2 26 
5K2 H2  H2  H 0 1 N N N 20.063 11.326 9.094 -1.887 -3.606 -0.234 H2  5K2 27 
5K2 H3  H3  H 0 1 N N N 18.503 12.207 9.224 -1.191 -2.582 1.039  H3  5K2 28 
5K2 H4  H4  H 0 1 N N N 18.933 9.406  9.947 -3.990 -3.430 0.915  H4  5K2 29 
5K2 H5  H5  H 0 1 N N N 17.727 7.349  9.249 -6.125 -2.230 1.063  H5  5K2 30 
5K2 H6  H6  H 0 1 N N N 16.580 7.265  7.044 -6.266 0.122  0.331  H6  5K2 31 
5K2 H7  H7  H 0 1 N N N 16.634 9.230  5.520 -4.269 1.244  -0.558 H7  5K2 32 
5K2 H8  H8  H 0 1 N N N 16.857 12.040 6.068 -1.995 0.435  -1.986 H8  5K2 33 
5K2 H9  H9  H 0 1 N N N 17.957 11.145 4.966 -1.732 1.252  -0.427 H9  5K2 34 
5K2 H11 H11 H 0 1 N N N 21.603 11.523 5.150 0.216  2.029  -2.163 H11 5K2 35 
5K2 H12 H12 H 0 1 N N N 23.976 12.256 5.312 0.290  4.457  -1.781 H12 5K2 36 
5K2 H13 H13 H 0 1 N N N 25.322 13.980 5.404 -0.106 6.002  0.753  H13 5K2 37 
5K2 H14 H14 H 0 1 N N N 22.706 16.394 5.269 1.117  3.790  2.360  H14 5K2 38 
5K2 H15 H15 H 0 1 N N N 20.318 15.664 5.112 1.034  1.360  1.991  H15 5K2 39 
5K2 H16 H16 H 0 1 N N N 20.486 13.248 2.607 0.996  -1.857 1.506  H16 5K2 40 
5K2 H17 H17 H 0 1 N N N 19.318 13.946 0.510 3.022  -3.217 1.811  H17 5K2 41 
5K2 H18 H18 H 0 1 N N N 15.874 14.886 0.606 5.204  -3.854 -0.140 H18 5K2 42 
5K2 H19 H19 H 0 1 N N N 15.680 14.550 2.772 4.894  -1.177 -1.446 H19 5K2 43 
5K2 H20 H20 H 0 1 N N N 16.856 13.871 4.857 2.871  0.184  -1.764 H20 5K2 44 
5K2 H21 H21 H 0 1 N N N 19.545 13.603 7.769 -0.998 -2.198 -1.972 H21 5K2 45 
# 
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 
5K2 O02 C21 SING N N 1  
5K2 C20 C21 DOUB Y N 2  
5K2 C20 C19 SING Y N 3  
5K2 C21 C22 SING Y N 4  
5K2 C19 C18 DOUB Y N 5  
5K2 C22 C23 DOUB Y N 6  
5K2 C18 C23 SING Y N 7  
5K2 C18 C11 SING N N 8  
5K2 C11 C12 SING N N 9  
5K2 C11 C10 DOUB N N 10 
5K2 C12 C17 DOUB Y N 11 
5K2 C12 C13 SING Y N 12 
5K2 C17 C16 SING Y N 13 
5K2 C13 C14 DOUB Y N 14 
5K2 C16 C15 DOUB Y N 15 
5K2 C14 C15 SING Y N 16 
5K2 C15 O01 SING N N 17 
5K2 C09 C10 SING N N 18 
5K2 C09 C08 SING N N 19 
5K2 C10 C01 SING N N 20 
5K2 C07 C08 DOUB Y N 21 
5K2 C07 C06 SING Y N 22 
5K2 C08 C03 SING Y N 23 
5K2 C06 C05 DOUB Y N 24 
5K2 C01 C02 SING N N 25 
5K2 C03 C02 SING N N 26 
5K2 C03 C04 DOUB Y N 27 
5K2 C05 C04 SING Y N 28 
5K2 C01 H1  SING N N 29 
5K2 C02 H2  SING N N 30 
5K2 C02 H3  SING N N 31 
5K2 C04 H4  SING N N 32 
5K2 C05 H5  SING N N 33 
5K2 C06 H6  SING N N 34 
5K2 C07 H7  SING N N 35 
5K2 C09 H8  SING N N 36 
5K2 C09 H9  SING N N 37 
5K2 C13 H11 SING N N 38 
5K2 C14 H12 SING N N 39 
5K2 O01 H13 SING N N 40 
5K2 C16 H14 SING N N 41 
5K2 C17 H15 SING N N 42 
5K2 C19 H16 SING N N 43 
5K2 C20 H17 SING N N 44 
5K2 O02 H18 SING N N 45 
5K2 C22 H19 SING N N 46 
5K2 C23 H20 SING N N 47 
5K2 C01 H21 SING N N 48 
# 
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 
5K2 SMILES           ACDLabs              12.01 "C\2Cc1ccccc1CC/2=C(\c3ccc(cc3)O)c4ccc(cc4)O"                                                                                
5K2 InChI            InChI                1.03  "InChI=1S/C23H20O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h1-4,7-14,24-25H,5-6,15H2" 
5K2 InChIKey         InChI                1.03  VWBHJKZUPJSBJB-UHFFFAOYSA-N                                                                                                  
5K2 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4"                                                                                   
5K2 SMILES           CACTVS               3.385 "Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4"                                                                                   
5K2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2"                                                                               
5K2 SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2"                                                                               
# 
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 
5K2 "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol"         
5K2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3,4-dihydro-1H-naphthalen-2-ylidene-(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 
5K2 "Create component" 2015-10-06 RCSB 
5K2 "Initial release"  2016-05-04 RCSB 
# 
