data_0VP
# 
_chem_comp.id                                    0VP 
_chem_comp.name                                  "3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H40 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-13 
_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                        476.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0VP 
_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        4G1Z 
_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 
0VP O1  O1  O 0 1 N N N -0.381 35.948 37.451 2.446  0.547  0.486  O1  0VP 1  
0VP O2  O2  O 0 1 N N N 5.223  28.619 34.253 -7.014 -1.000 -0.785 O2  0VP 2  
0VP C9  C9  C 0 1 Y N N 1.046  31.157 34.623 -2.846 -0.354 1.387  C9  0VP 3  
0VP C10 C10 C 0 1 N N N -0.403 36.924 38.656 3.632  1.339  0.585  C10 0VP 4  
0VP C11 C11 C 0 1 Y N N 2.961  31.494 36.381 -3.195 0.517  -0.834 C11 0VP 5  
0VP C12 C12 C 0 1 Y N N 3.839  30.788 35.512 -4.387 -0.174 -0.911 C12 0VP 6  
0VP C13 C13 C 0 1 Y N N 1.969  30.451 33.771 -4.037 -1.046 1.296  C13 0VP 7  
0VP C14 C14 C 0 1 Y N N -0.448 34.568 37.588 1.260  1.210  0.494  C14 0VP 8  
0VP C15 C15 C 0 1 N N N 3.592  32.002 37.720 -2.740 1.369  -1.990 C15 0VP 9  
0VP C16 C16 C 0 1 Y N N 3.424  30.234 34.199 -4.806 -0.956 0.150  C16 0VP 10 
0VP C17 C17 C 0 1 Y N N 0.508  33.839 36.698 0.071  0.503  0.406  C17 0VP 11 
0VP C18 C18 C 0 1 Y N N 0.556  32.356 36.772 -1.142 1.186  0.415  C18 0VP 12 
0VP C19 C19 C 0 1 Y N N -0.347 31.627 37.729 -1.155 2.576  0.511  C19 0VP 13 
0VP C20 C20 C 0 1 Y N N -1.265 32.403 38.569 0.034  3.272  0.598  C20 0VP 14 
0VP C21 C21 C 0 1 Y N N -1.310 33.844 38.495 1.239  2.594  0.595  C21 0VP 15 
0VP C22 C22 C 0 1 N N N 3.213  31.107 38.883 -1.782 0.564  -2.870 C22 0VP 16 
0VP C23 C23 C 0 1 N N N 3.845  31.664 40.151 -1.320 1.429  -4.045 C23 0VP 17 
0VP C24 C24 C 0 1 N N N 4.491  29.477 33.358 -6.106 -1.713 0.058  C24 0VP 18 
0VP C25 C25 C 0 1 N N N 5.498  30.461 32.609 -6.713 -1.857 1.455  C25 0VP 19 
0VP C26 C26 C 0 1 N N N 3.750  28.497 32.338 -5.847 -3.101 -0.531 C26 0VP 20 
0VP C27 C27 C 0 1 N N N -1.090 29.261 36.805 -3.005 3.385  1.950  C27 0VP 21 
0VP C28 C28 C 0 1 N N N 4.647  27.659 31.434 -7.169 -3.862 -0.646 C28 0VP 22 
0VP C29 C29 C 0 1 N N N 4.888  31.476 31.595 -7.019 -0.470 2.024  C29 0VP 23 
0VP C1  C1  C 0 1 Y N N 2.193  39.078 37.717 6.462  -0.888 1.720  C1  0VP 24 
0VP C2  C2  C 0 1 Y N N 1.890  40.367 38.246 7.057  -1.213 0.516  C2  0VP 25 
0VP C3  C3  C 0 1 Y N N 0.432  40.697 38.626 6.545  -0.712 -0.666 C3  0VP 26 
0VP C4  C4  C 0 1 Y N N -0.619 39.638 38.423 5.436  0.113  -0.643 C4  0VP 27 
0VP C5  C5  C 0 1 Y N N -0.219 38.325 37.862 4.840  0.438  0.561  C5  0VP 28 
0VP C6  C6  C 0 1 Y N N 1.220  38.117 37.533 5.350  -0.067 1.742  C6  0VP 29 
0VP C48 C48 C 0 1 N N N 0.024  42.036 39.196 7.194  -1.066 -1.979 C48 0VP 30 
0VP O49 O49 O 0 1 N N N 0.220  42.069 40.630 6.487  -0.431 -3.046 O49 0VP 31 
0VP C52 C52 C 0 1 N N N 3.081  41.311 38.379 8.266  -2.113 0.491  C52 0VP 32 
0VP O53 O53 O 0 1 N N N 4.326  40.709 37.934 8.601  -2.497 1.827  O53 0VP 33 
0VP C8  C8  C 0 1 N N N -0.328 30.021 37.869 -2.466 3.319  0.520  C8  0VP 34 
0VP C7  C7  C 0 1 Y N N 1.487  31.682 35.920 -2.419 0.435  0.321  C7  0VP 35 
0VP H1  H1  H 0 1 N N N 5.689  29.148 34.889 -6.694 -0.871 -1.688 H1  0VP 36 
0VP H2  H2  H 0 1 N N N 0.024  31.300 34.305 -2.248 -0.421 2.283  H2  0VP 37 
0VP H3  H3  H 0 1 N N N -1.357 36.883 39.201 3.678  2.031  -0.255 H3  0VP 38 
0VP H4  H4  H 0 1 N N N 0.426  36.735 39.354 3.617  1.901  1.519  H4  0VP 39 
0VP H5  H5  H 0 1 N N N 4.863  30.648 35.825 -4.994 -0.104 -1.801 H5  0VP 40 
0VP H6  H6  H 0 1 N N N 1.631  30.070 32.819 -4.369 -1.658 2.122  H6  0VP 41 
0VP H7  H7  H 0 1 N N N 4.687  32.013 37.618 -3.605 1.674  -2.579 H7  0VP 42 
0VP H8  H8  H 0 1 N N N 3.232  33.022 37.921 -2.229 2.254  -1.611 H8  0VP 43 
0VP H9  H9  H 0 1 N N N 1.149  34.379 36.017 0.086  -0.574 0.332  H9  0VP 44 
0VP H10 H10 H 0 1 N N N -1.920 31.887 39.256 0.023  4.350  0.672  H10 0VP 45 
0VP H11 H11 H 0 1 N N N -1.997 34.389 39.126 2.166  3.143  0.668  H11 0VP 46 
0VP H12 H12 H 0 1 N N N 2.119  31.086 38.993 -0.917 0.259  -2.281 H12 0VP 47 
0VP H13 H13 H 0 1 N N N 3.583  30.087 38.702 -2.293 -0.320 -3.250 H13 0VP 48 
0VP H14 H14 H 0 1 N N N 3.579  31.024 41.005 -0.808 2.314  -3.665 H14 0VP 49 
0VP H15 H15 H 0 1 N N N 4.939  31.686 40.036 -0.637 0.856  -4.672 H15 0VP 50 
0VP H16 H16 H 0 1 N N N 3.474  32.685 40.328 -2.185 1.734  -4.634 H16 0VP 51 
0VP H17 H17 H 0 1 N N N 6.220  29.839 32.059 -7.635 -2.436 1.393  H17 0VP 52 
0VP H18 H18 H 0 1 N N N 6.026  31.042 33.380 -6.006 -2.369 2.107  H18 0VP 53 
0VP H19 H19 H 0 1 N N N 3.104  29.111 31.693 -5.400 -2.998 -1.520 H19 0VP 54 
0VP H20 H20 H 0 1 N N N 3.130  27.806 32.928 -5.167 -3.651 0.119  H20 0VP 55 
0VP H21 H21 H 0 1 N N N -1.010 28.181 36.997 -3.953 3.923  1.956  H21 0VP 56 
0VP H22 H22 H 0 1 N N N -2.148 29.560 36.828 -3.158 2.374  2.328  H22 0VP 57 
0VP H23 H23 H 0 1 N N N -0.665 29.490 35.816 -2.288 3.906  2.585  H23 0VP 58 
0VP H24 H24 H 0 1 N N N 4.025  27.029 30.781 -7.642 -3.918 0.335  H24 0VP 59 
0VP H25 H25 H 0 1 N N N 5.269  28.324 30.817 -7.830 -3.340 -1.338 H25 0VP 60 
0VP H26 H26 H 0 1 N N N 5.295  27.019 32.052 -6.978 -4.869 -1.015 H26 0VP 61 
0VP H27 H27 H 0 1 N N N 5.692  32.086 31.157 -6.113 0.135  2.012  H27 0VP 62 
0VP H28 H28 H 0 1 N N N 4.367  30.928 30.796 -7.786 0.010  1.416  H28 0VP 63 
0VP H29 H29 H 0 1 N N N 4.174  32.131 32.116 -7.377 -0.569 3.049  H29 0VP 64 
0VP H30 H30 H 0 1 N N N 3.214  38.847 37.452 6.862  -1.279 2.644  H30 0VP 65 
0VP H31 H31 H 0 1 N N N -1.649 39.832 38.682 5.036  0.505  -1.567 H31 0VP 66 
0VP H32 H32 H 0 1 N N N 1.518  37.161 37.128 4.885  0.187  2.684  H32 0VP 67 
0VP H33 H33 H 0 1 N N N 0.633  42.826 38.731 8.229  -0.725 -1.975 H33 0VP 68 
0VP H34 H34 H 0 1 N N N -1.039 42.213 38.974 7.168  -2.147 -2.118 H34 0VP 69 
0VP H35 H35 H 0 1 N N N -0.042 42.918 40.966 6.851  -0.615 -3.923 H35 0VP 70 
0VP H36 H36 H 0 1 N N N 3.187  41.598 39.436 8.044  -3.003 -0.097 H36 0VP 71 
0VP H37 H37 H 0 1 N N N 2.888  42.209 37.773 9.106  -1.582 0.044  H37 0VP 72 
0VP H38 H38 H 0 1 N N N 5.035  41.334 38.036 9.371  -3.078 1.887  H38 0VP 73 
0VP H39 H39 H 0 1 N N N -0.762 29.762 38.846 -2.313 4.330  0.142  H39 0VP 74 
0VP H40 H40 H 0 1 N N N 0.721  29.691 37.834 -3.183 2.799  -0.115 H40 0VP 75 
# 
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 
0VP C28 C26 SING N N 1  
0VP C29 C25 SING N N 2  
0VP C26 C24 SING N N 3  
0VP C25 C24 SING N N 4  
0VP C24 C16 SING N N 5  
0VP C24 O2  SING N N 6  
0VP C13 C16 DOUB Y N 7  
0VP C13 C9  SING Y N 8  
0VP C16 C12 SING Y N 9  
0VP C9  C7  DOUB Y N 10 
0VP C12 C11 DOUB Y N 11 
0VP C7  C11 SING Y N 12 
0VP C7  C18 SING N N 13 
0VP C11 C15 SING N N 14 
0VP C17 C18 DOUB Y N 15 
0VP C17 C14 SING Y N 16 
0VP C18 C19 SING Y N 17 
0VP C27 C8  SING N N 18 
0VP O1  C14 SING N N 19 
0VP O1  C10 SING N N 20 
0VP C6  C1  DOUB Y N 21 
0VP C6  C5  SING Y N 22 
0VP C14 C21 DOUB Y N 23 
0VP C1  C2  SING Y N 24 
0VP C15 C22 SING N N 25 
0VP C19 C8  SING N N 26 
0VP C19 C20 DOUB Y N 27 
0VP C5  C4  DOUB Y N 28 
0VP C5  C10 SING N N 29 
0VP O53 C52 SING N N 30 
0VP C2  C52 SING N N 31 
0VP C2  C3  DOUB Y N 32 
0VP C4  C3  SING Y N 33 
0VP C21 C20 SING Y N 34 
0VP C3  C48 SING N N 35 
0VP C22 C23 SING N N 36 
0VP C48 O49 SING N N 37 
0VP O2  H1  SING N N 38 
0VP C9  H2  SING N N 39 
0VP C10 H3  SING N N 40 
0VP C10 H4  SING N N 41 
0VP C12 H5  SING N N 42 
0VP C13 H6  SING N N 43 
0VP C15 H7  SING N N 44 
0VP C15 H8  SING N N 45 
0VP C17 H9  SING N N 46 
0VP C20 H10 SING N N 47 
0VP C21 H11 SING N N 48 
0VP C22 H12 SING N N 49 
0VP C22 H13 SING N N 50 
0VP C23 H14 SING N N 51 
0VP C23 H15 SING N N 52 
0VP C23 H16 SING N N 53 
0VP C25 H17 SING N N 54 
0VP C25 H18 SING N N 55 
0VP C26 H19 SING N N 56 
0VP C26 H20 SING N N 57 
0VP C27 H21 SING N N 58 
0VP C27 H22 SING N N 59 
0VP C27 H23 SING N N 60 
0VP C28 H24 SING N N 61 
0VP C28 H25 SING N N 62 
0VP C28 H26 SING N N 63 
0VP C29 H27 SING N N 64 
0VP C29 H28 SING N N 65 
0VP C29 H29 SING N N 66 
0VP C1  H30 SING N N 67 
0VP C4  H31 SING N N 68 
0VP C6  H32 SING N N 69 
0VP C48 H33 SING N N 70 
0VP C48 H34 SING N N 71 
0VP O49 H35 SING N N 72 
0VP C52 H36 SING N N 73 
0VP C52 H37 SING N N 74 
0VP O53 H38 SING N N 75 
0VP C8  H39 SING N N 76 
0VP C8  H40 SING N N 77 
# 
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 
0VP SMILES           ACDLabs              12.01 "O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO"                                                                                                   
0VP InChI            InChI                1.03  "InChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3" 
0VP InChIKey         InChI                1.03  SMKNKOCYSYNJHN-UHFFFAOYSA-N                                                                                                                                   
0VP SMILES_CANONICAL CACTVS               3.370 "CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC"                                                                                                       
0VP SMILES           CACTVS               3.370 "CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC"                                                                                                       
0VP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cc(ccc1c2cc(ccc2CC)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O"                                                                                                       
0VP SMILES           "OpenEye OEToolkits" 1.7.6 "CCCc1cc(ccc1c2cc(ccc2CC)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 
0VP "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol"        
0VP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethyl-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 
0VP "Create component" 2012-07-13 RCSB 
0VP "Initial release"  2012-09-21 RCSB 
# 
