data_0VK
# 
_chem_comp.id                                    0VK 
_chem_comp.name                                  "3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-12 
_chem_comp.pdbx_modified_date                    2012-09-21 
_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                        462.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0VK 
_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        4G1D 
_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 
0VK C1  C1  C 0 1 Y N N 2.345  39.176 37.813 6.419  1.396  -1.288 C1  0VK 1  
0VK C2  C2  C 0 1 Y N N 2.003  40.480 38.301 6.994  1.273  -0.037 C2  0VK 2  
0VK C3  C3  C 0 1 Y N N 0.529  40.785 38.661 6.463  0.388  0.883  C3  0VK 3  
0VK C4  C4  C 0 1 Y N N -0.488 39.697 38.482 5.357  -0.372 0.552  C4  0VK 4  
0VK C5  C5  C 0 1 Y N N -0.054 38.376 37.968 4.782  -0.249 -0.699 C5  0VK 5  
0VK C6  C6  C 0 1 Y N N 1.393  38.187 37.654 5.309  0.640  -1.617 C6  0VK 6  
0VK C48 C48 C 0 1 N N N 0.069  42.123 39.184 7.090  0.253  2.247  C48 0VK 7  
0VK O49 O49 O 0 1 N N N 0.357  42.242 40.590 6.367  -0.715 3.010  O49 0VK 8  
0VK C52 C52 C 0 1 N N N 3.166  41.456 38.414 8.200  2.101  0.324  C52 0VK 9  
0VK O53 O53 O 0 1 N N N 4.428  40.866 37.995 8.556  2.930  -0.785 O53 0VK 10 
0VK C10 C10 C 0 1 N N N -0.213 37.015 38.824 3.577  -1.078 -1.059 C10 0VK 11 
0VK O1  O1  O 0 1 N N N -0.183 35.999 37.673 2.387  -0.369 -0.706 O1  0VK 12 
0VK C14 C14 C 0 1 Y N N -0.224 34.640 37.880 1.203  -0.982 -0.967 C14 0VK 13 
0VK C17 C17 C 0 1 Y N N 0.676  33.896 36.963 0.011  -0.348 -0.655 C17 0VK 14 
0VK C18 C18 C 0 1 Y N N 0.757  32.419 37.086 -1.200 -0.980 -0.923 C18 0VK 15 
0VK C19 C19 C 0 1 Y N N -0.059 31.715 38.128 -1.207 -2.247 -1.505 C19 0VK 16 
0VK C20 C20 C 0 1 Y N N -0.933 32.504 39.004 -0.015 -2.871 -1.813 C20 0VK 17 
0VK C21 C21 C 0 1 Y N N -1.010 33.943 38.879 1.187  -2.241 -1.551 C21 0VK 18 
0VK C8  C8  C 0 1 N N N 0.000  30.126 38.307 -2.516 -2.934 -1.797 C8  0VK 19 
0VK C7  C7  C 0 1 Y N N 1.643  31.757 36.174 -2.480 -0.307 -0.591 C7  0VK 20 
0VK C9  C9  C 0 1 Y N N 1.143  31.336 34.849 -2.846 0.864  -1.251 C9  0VK 21 
0VK C11 C11 C 0 1 Y N N 3.119  31.475 36.584 -3.323 -0.847 0.379  C11 0VK 22 
0VK C12 C12 C 0 1 Y N N 3.946  30.799 35.639 -4.513 -0.217 0.683  C12 0VK 23 
0VK C13 C13 C 0 1 Y N N 2.015  30.657 33.923 -4.041 1.483  -0.942 C13 0VK 24 
0VK C16 C16 C 0 1 Y N N 3.477  30.357 34.300 -4.869 0.948  0.028  C16 0VK 25 
0VK C15 C15 C 0 1 N N N 3.809  31.854 37.942 -2.937 -2.117 1.092  C15 0VK 26 
0VK C22 C22 C 0 1 N N N 3.641  30.963 39.044 -2.031 -1.780 2.278  C22 0VK 27 
0VK C24 C24 C 0 1 N N N 4.498  29.621 33.382 -6.172 1.628  0.362  C24 0VK 28 
0VK C25 C25 C 0 1 N N N 5.445  30.618 32.568 -6.036 3.134  0.126  C25 0VK 29 
0VK C26 C26 C 0 1 N N N 3.702  28.630 32.410 -7.281 1.070  -0.532 C26 0VK 30 
0VK O2  O2  O 0 1 N N N 5.306  28.779 34.228 -6.497 1.389  1.732  O2  0VK 31 
0VK C28 C28 C 0 1 N N N 4.540  27.805 31.434 -7.361 -0.448 -0.357 C28 0VK 32 
0VK C29 C29 C 0 1 N N N 4.777  31.624 31.594 -7.347 3.829  0.499  C29 0VK 33 
0VK C23 C23 C 0 1 N N N 4.385  31.515 40.256 -1.639 -3.069 3.003  C23 0VK 34 
0VK H1  H1  H 0 1 N N N 3.373  38.961 37.563 6.834  2.087  -2.007 H1  0VK 35 
0VK H2  H2  H 0 1 N N N -1.525 39.874 38.725 4.942  -1.064 1.271  H2  0VK 36 
0VK H3  H3  H 0 1 N N N 1.713  37.225 37.282 4.860  0.737  -2.594 H3  0VK 37 
0VK H4  H4  H 0 1 N N N 0.591  42.923 38.639 8.126  -0.068 2.140  H4  0VK 38 
0VK H5  H5  H 0 1 N N N -1.016 42.219 39.027 7.059  1.215  2.758  H5  0VK 39 
0VK H6  H6  H 0 1 N N N 0.062  43.089 40.904 6.715  -0.854 3.901  H6  0VK 40 
0VK H7  H7  H 0 1 N N N 3.257  41.777 39.462 7.966  2.727  1.185  H7  0VK 41 
0VK H8  H8  H 0 1 N N N 2.957  42.330 37.780 9.033  1.443  0.568  H8  0VK 42 
0VK H9  H9  H 0 1 N N N 5.123  41.508 38.082 9.326  3.493  -0.623 H9  0VK 43 
0VK H10 H10 H 0 1 N N N -1.164 36.984 39.376 3.578  -1.274 -2.132 H10 0VK 44 
0VK H11 H11 H 0 1 N N N 0.622  36.869 39.524 3.611  -2.023 -0.518 H11 0VK 45 
0VK H12 H12 H 0 1 N N N 1.260  34.419 36.221 0.022  0.633  -0.204 H12 0VK 46 
0VK H13 H13 H 0 1 N N N -1.528 32.003 39.753 -0.022 -3.852 -2.264 H13 0VK 47 
0VK H14 H14 H 0 1 N N N -1.659 34.503 39.536 2.117  -2.732 -1.798 H14 0VK 48 
0VK H15 H15 H 0 1 N N N 0.790  29.867 39.027 -2.848 -2.671 -2.802 H15 0VK 49 
0VK H16 H16 H 0 1 N N N -0.969 29.763 38.679 -2.382 -4.014 -1.730 H16 0VK 50 
0VK H17 H17 H 0 1 N N N 0.220  29.656 37.337 -3.264 -2.615 -1.072 H17 0VK 51 
0VK H18 H18 H 0 1 N N N 0.119  31.538 34.573 -2.196 1.287  -2.003 H18 0VK 52 
0VK H19 H19 H 0 1 N N N 4.971  30.597 35.912 -5.167 -0.635 1.434  H19 0VK 53 
0VK H20 H20 H 0 1 N N N 1.639  30.356 32.956 -4.324 2.393  -1.450 H20 0VK 54 
0VK H21 H21 H 0 1 N N N 4.889  31.938 37.749 -3.835 -2.619 1.452  H21 0VK 55 
0VK H22 H22 H 0 1 N N N 3.414  32.834 38.249 -2.405 -2.773 0.403  H22 0VK 56 
0VK H23 H23 H 0 1 N N N 2.571  30.869 39.281 -1.133 -1.278 1.919  H23 0VK 57 
0VK H24 H24 H 0 1 N N N 4.047  29.975 38.783 -2.564 -1.124 2.967  H24 0VK 58 
0VK H25 H25 H 0 1 N N N 6.138  30.001 31.977 -5.228 3.527  0.742  H25 0VK 59 
0VK H26 H26 H 0 1 N N N 6.013  31.204 33.305 -5.814 3.319  -0.925 H26 0VK 60 
0VK H27 H27 H 0 1 N N N 3.001  29.236 31.817 -8.234 1.519  -0.250 H27 0VK 61 
0VK H28 H28 H 0 1 N N N 3.137  27.928 33.040 -7.062 1.306  -1.573 H28 0VK 62 
0VK H29 H29 H 0 1 N N N 5.804  29.319 34.830 -5.836 1.717  2.357  H29 0VK 63 
0VK H30 H30 H 0 1 N N N 3.878  27.170 30.828 -6.457 -0.907 -0.757 H30 0VK 64 
0VK H31 H31 H 0 1 N N N 5.105  28.480 30.774 -7.453 -0.688 0.702  H31 0VK 65 
0VK H32 H32 H 0 1 N N N 5.241  27.171 31.997 -8.230 -0.830 -0.893 H32 0VK 66 
0VK H33 H33 H 0 1 N N N 5.552  32.237 31.111 -8.132 3.518  -0.190 H33 0VK 67 
0VK H34 H34 H 0 1 N N N 4.215  31.072 30.826 -7.626 3.555  1.517  H34 0VK 68 
0VK H35 H35 H 0 1 N N N 4.090  32.275 32.154 -7.216 4.910  0.437  H35 0VK 69 
0VK H36 H36 H 0 1 N N N 4.258  30.831 41.108 -0.994 -2.829 3.848  H36 0VK 70 
0VK H37 H37 H 0 1 N N N 5.455  31.609 40.018 -2.537 -3.572 3.362  H37 0VK 71 
0VK H38 H38 H 0 1 N N N 3.979  32.504 40.516 -1.107 -3.726 2.314  H38 0VK 72 
# 
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 
0VK C28 C26 SING N N 1  
0VK C29 C25 SING N N 2  
0VK C26 C24 SING N N 3  
0VK C25 C24 SING N N 4  
0VK C24 O2  SING N N 5  
0VK C24 C16 SING N N 6  
0VK C13 C16 DOUB Y N 7  
0VK C13 C9  SING Y N 8  
0VK C16 C12 SING Y N 9  
0VK C9  C7  DOUB Y N 10 
0VK C12 C11 DOUB Y N 11 
0VK C7  C11 SING Y N 12 
0VK C7  C18 SING N N 13 
0VK C11 C15 SING N N 14 
0VK C17 C18 DOUB Y N 15 
0VK C17 C14 SING Y N 16 
0VK C18 C19 SING Y N 17 
0VK C6  C1  DOUB Y N 18 
0VK C6  C5  SING Y N 19 
0VK O1  C14 SING N N 20 
0VK O1  C10 SING N N 21 
0VK C1  C2  SING Y N 22 
0VK C14 C21 DOUB Y N 23 
0VK C15 C22 SING N N 24 
0VK C5  C4  DOUB Y N 25 
0VK C5  C10 SING N N 26 
0VK O53 C52 SING N N 27 
0VK C19 C8  SING N N 28 
0VK C19 C20 DOUB Y N 29 
0VK C2  C52 SING N N 30 
0VK C2  C3  DOUB Y N 31 
0VK C4  C3  SING Y N 32 
0VK C3  C48 SING N N 33 
0VK C21 C20 SING Y N 34 
0VK C22 C23 SING N N 35 
0VK C48 O49 SING N N 36 
0VK C1  H1  SING N N 37 
0VK C4  H2  SING N N 38 
0VK C6  H3  SING N N 39 
0VK C48 H4  SING N N 40 
0VK C48 H5  SING N N 41 
0VK O49 H6  SING N N 42 
0VK C52 H7  SING N N 43 
0VK C52 H8  SING N N 44 
0VK O53 H9  SING N N 45 
0VK C10 H10 SING N N 46 
0VK C10 H11 SING N N 47 
0VK C17 H12 SING N N 48 
0VK C20 H13 SING N N 49 
0VK C21 H14 SING N N 50 
0VK C8  H15 SING N N 51 
0VK C8  H16 SING N N 52 
0VK C8  H17 SING N N 53 
0VK C9  H18 SING N N 54 
0VK C12 H19 SING N N 55 
0VK C13 H20 SING N N 56 
0VK C15 H21 SING N N 57 
0VK C15 H22 SING N N 58 
0VK C22 H23 SING N N 59 
0VK C22 H24 SING N N 60 
0VK C25 H25 SING N N 61 
0VK C25 H26 SING N N 62 
0VK C26 H27 SING N N 63 
0VK C26 H28 SING N N 64 
0VK O2  H29 SING N N 65 
0VK C28 H30 SING N N 66 
0VK C28 H31 SING N N 67 
0VK C28 H32 SING N N 68 
0VK C29 H33 SING N N 69 
0VK C29 H34 SING N N 70 
0VK C29 H35 SING N N 71 
0VK C23 H36 SING N N 72 
0VK C23 H37 SING N N 73 
0VK C23 H38 SING N N 74 
# 
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 
0VK SMILES           ACDLabs              12.01 "O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO"                                                                                                
0VK InChI            InChI                1.03  "InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3" 
0VK InChIKey         InChI                1.03  RQEWKYJOEHTLIM-UHFFFAOYSA-N                                                                                                                               
0VK SMILES_CANONICAL CACTVS               3.370 "CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC"                                                                                                    
0VK SMILES           CACTVS               3.370 "CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC"                                                                                                    
0VK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O"                                                                                                    
0VK SMILES           "OpenEye OEToolkits" 1.7.6 "CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)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 
0VK "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol"        
0VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methyl-phenyl]-3-propyl-phenyl]pentan-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0VK "Create component" 2012-07-12 RCSB 
0VK "Initial release"  2012-09-21 RCSB 
# 
