data_A1AVC
# 
_chem_comp.id                                    A1AVC 
_chem_comp.name                                  "vitamin K1 hydroquinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H48 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        452.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVC 
_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        9BVP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AVC C11 C1  C 0 1 Y N N N N N 139.382 143.406 133.172 -5.678  -0.055 -0.904 C11 A1AVC 1  
A1AVC C12 C2  C 0 1 N N N N N N 139.399 143.306 131.630 -4.465  0.307  -1.721 C12 A1AVC 2  
A1AVC C13 C3  C 0 1 N N N N N N 138.729 144.587 131.076 -3.232  0.210  -0.860 C13 A1AVC 3  
A1AVC C14 C4  C 0 1 N N N N N N 137.516 144.516 130.474 -2.429  1.239  -0.748 C14 A1AVC 4  
A1AVC C15 C5  C 0 1 N N N N N N 136.807 143.168 130.332 -2.669  2.476  -1.574 C15 A1AVC 5  
A1AVC C16 C6  C 0 1 N N N N N N 136.834 145.799 129.921 -1.264  1.185  0.207  C16 A1AVC 6  
A1AVC C01 C7  C 0 1 N N N N N N 137.837 141.380 133.181 -5.207  -2.457 -1.435 C01 A1AVC 7  
A1AVC C02 C8  C 0 1 Y N N N N N 138.642 142.493 133.907 -6.036  -1.393 -0.763 C02 A1AVC 8  
A1AVC C03 C9  C 0 1 Y N N N N N 138.611 142.574 135.308 -7.126  -1.756 -0.025 C03 A1AVC 9  
A1AVC C04 C10 C 0 1 Y N N N N N 139.353 143.602 135.983 -7.904  -0.763 0.605  C04 A1AVC 10 
A1AVC C05 C11 C 0 1 Y N N N N N 139.318 143.676 137.408 -9.031  -1.097 1.372  C05 A1AVC 11 
A1AVC C06 C12 C 0 1 Y N N N N N 140.043 144.677 138.067 -9.758  -0.112 1.967  C06 A1AVC 12 
A1AVC C07 C13 C 0 1 Y N N N N N 140.793 145.597 137.331 -9.400  1.228  1.826  C07 A1AVC 13 
A1AVC C08 C14 C 0 1 Y N N N N N 140.824 145.523 135.938 -8.314  1.589  1.090  C08 A1AVC 14 
A1AVC C09 C15 C 0 1 Y N N N N N 140.082 144.496 135.266 -7.540  0.599  0.462  C09 A1AVC 15 
A1AVC C10 C16 C 0 1 Y N N N N N 140.114 144.418 133.843 -6.407  0.934  -0.308 C10 A1AVC 16 
A1AVC C17 C17 C 0 1 N N N N N N 135.294 145.739 130.254 -0.006  0.748  -0.547 C17 A1AVC 17 
A1AVC C18 C18 C 0 1 N N N N N N 134.582 147.079 129.872 1.176   0.693  0.423  C18 A1AVC 18 
A1AVC C19 C19 C 0 1 N N R N N N 133.207 147.193 130.499 2.434   0.256  -0.331 C19 A1AVC 19 
A1AVC C20 C20 C 0 1 N N N N N N 132.610 145.797 130.634 2.255   -1.178 -0.833 C20 A1AVC 20 
A1AVC C21 C21 C 0 1 N N N N N N 132.313 148.055 129.592 3.640   0.321  0.608  C21 A1AVC 21 
A1AVC C22 C22 C 0 1 N N N N N N 131.761 149.302 130.345 4.915   0.005  -0.177 C22 A1AVC 22 
A1AVC C23 C23 C 0 1 N N N N N N 132.894 150.214 130.833 6.121   0.070  0.762  C23 A1AVC 23 
A1AVC C24 C24 C 0 1 N N R N N N 132.361 151.444 131.600 7.396   -0.246 -0.022 C24 A1AVC 24 
A1AVC C25 C25 C 0 1 N N N N N N 131.826 151.010 132.950 7.345   -1.694 -0.516 C25 A1AVC 25 
A1AVC C26 C26 C 0 1 N N N N N N 131.233 152.058 130.793 8.613   -0.060 0.886  C26 A1AVC 26 
A1AVC C27 C27 C 0 1 N N N N N N 131.616 153.455 130.231 9.893   -0.254 0.070  C27 A1AVC 27 
A1AVC C28 C28 C 0 1 N N N N N N 131.226 153.594 128.738 11.110  -0.068 0.979  C28 A1AVC 28 
A1AVC C29 C29 C 0 1 N N N N N N 130.748 155.001 128.387 12.389  -0.262 0.163  C29 A1AVC 29 
A1AVC C30 C30 C 0 1 N N N N N N 131.870 155.807 127.680 12.496  0.844  -0.889 C30 A1AVC 30 
A1AVC C31 C31 C 0 1 N N N N N N 130.241 155.719 129.615 13.602  -0.199 1.094  C31 A1AVC 31 
A1AVC O32 O1  O 0 1 N N N N N N 140.870 145.350 133.129 -6.043  2.235  -0.456 O32 A1AVC 32 
A1AVC O33 O2  O 0 1 N N N N N N 137.865 141.660 136.049 -7.461  -3.067 0.101  O33 A1AVC 33 
A1AVC H1  H1  H 0 1 N N N N N N 138.838 142.417 131.305 -4.375  -0.380 -2.562 H1  A1AVC 34 
A1AVC H2  H2  H 0 1 N N N N N N 140.436 143.238 131.269 -4.569  1.327  -2.093 H2  A1AVC 35 
A1AVC H3  H3  H 0 1 N N N N N N 139.229 145.540 131.169 -3.011  -0.707 -0.335 H3  A1AVC 36 
A1AVC H4  H4  H 0 1 N N N N N N 137.430 142.377 130.775 -3.369  3.130  -1.053 H4  A1AVC 37 
A1AVC H5  H5  H 0 1 N N N N N N 135.838 143.207 130.852 -1.725  3.001  -1.725 H5  A1AVC 38 
A1AVC H6  H6  H 0 1 N N N N N N 136.643 142.951 129.266 -3.086  2.193  -2.540 H6  A1AVC 39 
A1AVC H7  H7  H 0 1 N N N N N N 136.975 145.852 128.831 -1.103  2.172  0.641  H7  A1AVC 40 
A1AVC H8  H8  H 0 1 N N N N N N 137.280 146.687 130.392 -1.478  0.470  1.002  H8  A1AVC 41 
A1AVC H9  H9  H 0 1 N N N N N N 138.469 140.488 133.061 -4.360  -2.713 -0.799 H9  A1AVC 42 
A1AVC H10 H10 H 0 1 N N N N N N 136.949 141.122 133.777 -5.819  -3.344 -1.600 H10 A1AVC 43 
A1AVC H11 H11 H 0 1 N N N N N N 137.522 141.742 132.191 -4.844  -2.084 -2.393 H11 A1AVC 44 
A1AVC H12 H12 H 0 1 N N N N N N 138.736 142.964 137.975 -9.320  -2.131 1.490  H12 A1AVC 45 
A1AVC H13 H13 H 0 1 N N N N N N 140.022 144.737 139.145 -10.625 -0.372 2.556  H13 A1AVC 46 
A1AVC H14 H14 H 0 1 N N N N N N 141.351 146.368 137.842 -9.993  1.990  2.308  H14 A1AVC 47 
A1AVC H15 H15 H 0 1 N N N N N N 141.403 146.235 135.369 -8.048  2.631  0.988  H15 A1AVC 48 
A1AVC H16 H16 H 0 1 N N N N N N 135.166 145.559 131.332 -0.167  -0.239 -0.980 H16 A1AVC 49 
A1AVC H17 H17 H 0 1 N N N N N N 134.836 144.915 129.688 0.208   1.463  -1.341 H17 A1AVC 50 
A1AVC H18 H18 H 0 1 N N N N N N 135.200 147.920 130.218 1.337   1.680  0.856  H18 A1AVC 51 
A1AVC H19 H19 H 0 1 N N N N N N 134.478 147.126 128.778 0.962   -0.022 1.217  H19 A1AVC 52 
A1AVC H20 H20 H 0 1 N N N N N N 133.286 147.661 131.491 2.598   0.920  -1.180 H20 A1AVC 53 
A1AVC H21 H21 H 0 1 N N N N N N 133.252 145.184 131.283 2.091   -1.842 0.015  H21 A1AVC 54 
A1AVC H22 H22 H 0 1 N N N N N N 131.605 145.869 131.076 1.396   -1.224 -1.503 H22 A1AVC 55 
A1AVC H23 H23 H 0 1 N N N N N N 132.541 145.330 129.640 3.151   -1.490 -1.370 H23 A1AVC 56 
A1AVC H24 H24 H 0 1 N N N N N N 131.466 147.446 129.243 3.714   1.321  1.035  H24 A1AVC 57 
A1AVC H25 H25 H 0 1 N N N N N N 132.903 148.393 128.727 3.516   -0.408 1.409  H25 A1AVC 58 
A1AVC H26 H26 H 0 1 N N N N N N 131.112 149.872 129.664 4.840   -0.995 -0.604 H26 A1AVC 59 
A1AVC H27 H27 H 0 1 N N N N N N 131.175 148.965 131.213 5.039   0.734  -0.978 H27 A1AVC 60 
A1AVC H28 H28 H 0 1 N N N N N N 133.551 149.637 131.501 6.195   1.070  1.189  H28 A1AVC 61 
A1AVC H29 H29 H 0 1 N N N N N N 133.470 150.561 129.962 5.997   -0.659 1.564  H29 A1AVC 62 
A1AVC H30 H30 H 0 1 N N N N N N 133.171 152.176 131.733 7.473   0.427  -0.876 H30 A1AVC 63 
A1AVC H31 H31 H 0 1 N N N N N N 132.639 150.563 133.541 6.478   -1.826 -1.163 H31 A1AVC 64 
A1AVC H32 H32 H 0 1 N N N N N N 131.423 151.884 133.483 8.253   -1.919 -1.075 H32 A1AVC 65 
A1AVC H33 H33 H 0 1 N N N N N N 131.027 150.268 132.806 7.268   -2.366 0.338  H33 A1AVC 66 
A1AVC H34 H34 H 0 1 N N N N N N 130.350 152.165 131.440 8.601   0.945  1.309  H34 A1AVC 67 
A1AVC H35 H35 H 0 1 N N N N N N 130.993 151.390 129.952 8.581   -0.793 1.692  H35 A1AVC 68 
A1AVC H36 H36 H 0 1 N N N N N N 132.703 153.595 130.331 9.905   -1.259 -0.352 H36 A1AVC 69 
A1AVC H37 H37 H 0 1 N N N N N N 131.092 154.229 130.811 9.925   0.479  -0.735 H37 A1AVC 70 
A1AVC H38 H38 H 0 1 N N N N N N 130.418 152.881 128.517 11.097  0.937  1.401  H38 A1AVC 71 
A1AVC H39 H39 H 0 1 N N N N N N 132.104 153.355 128.120 11.078  -0.801 1.784  H39 A1AVC 72 
A1AVC H40 H40 H 0 1 N N N N N N 129.912 154.906 127.679 12.361  -1.233 -0.332 H40 A1AVC 73 
A1AVC H41 H41 H 0 1 N N N N N N 131.501 156.815 127.438 12.525  1.814  -0.395 H41 A1AVC 74 
A1AVC H42 H42 H 0 1 N N N N N N 132.741 155.886 128.347 13.408  0.705  -1.471 H42 A1AVC 75 
A1AVC H43 H43 H 0 1 N N N N N N 132.163 155.292 126.753 11.632  0.799  -1.553 H43 A1AVC 76 
A1AVC H44 H44 H 0 1 N N N N N N 129.449 155.121 130.089 13.526  -0.987 1.843  H44 A1AVC 77 
A1AVC H45 H45 H 0 1 N N N N N N 131.069 155.860 130.325 14.514  -0.338 0.512  H45 A1AVC 78 
A1AVC H46 H46 H 0 1 N N N N N N 129.836 156.700 129.325 13.630  0.771  1.588  H46 A1AVC 79 
A1AVC H47 H47 H 0 1 N N N N N N 141.290 145.949 133.735 -6.445  2.672  -1.219 H47 A1AVC 80 
A1AVC H48 H48 H 0 1 N N N N N N 137.953 141.855 136.975 -7.050  -3.507 0.857  H48 A1AVC 81 
# 
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 
A1AVC C30 C29 SING N N 1  
A1AVC C29 C28 SING N N 2  
A1AVC C29 C31 SING N N 3  
A1AVC C28 C27 SING N N 4  
A1AVC C21 C22 SING N N 5  
A1AVC C21 C19 SING N N 6  
A1AVC C18 C17 SING N N 7  
A1AVC C18 C19 SING N N 8  
A1AVC C16 C17 SING N N 9  
A1AVC C16 C14 SING N N 10 
A1AVC C27 C26 SING N N 11 
A1AVC C15 C14 SING N N 12 
A1AVC C22 C23 SING N N 13 
A1AVC C14 C13 DOUB N E 14 
A1AVC C19 C20 SING N N 15 
A1AVC C26 C24 SING N N 16 
A1AVC C23 C24 SING N N 17 
A1AVC C13 C12 SING N N 18 
A1AVC C24 C25 SING N N 19 
A1AVC C12 C11 SING N N 20 
A1AVC O32 C10 SING N N 21 
A1AVC C11 C10 DOUB Y N 22 
A1AVC C11 C02 SING Y N 23 
A1AVC C01 C02 SING N N 24 
A1AVC C10 C09 SING Y N 25 
A1AVC C02 C03 DOUB Y N 26 
A1AVC C09 C08 SING Y N 27 
A1AVC C09 C04 DOUB Y N 28 
A1AVC C03 C04 SING Y N 29 
A1AVC C03 O33 SING N N 30 
A1AVC C08 C07 DOUB Y N 31 
A1AVC C04 C05 SING Y N 32 
A1AVC C07 C06 SING Y N 33 
A1AVC C05 C06 DOUB Y N 34 
A1AVC C12 H1  SING N N 35 
A1AVC C12 H2  SING N N 36 
A1AVC C13 H3  SING N N 37 
A1AVC C15 H4  SING N N 38 
A1AVC C15 H5  SING N N 39 
A1AVC C15 H6  SING N N 40 
A1AVC C16 H7  SING N N 41 
A1AVC C16 H8  SING N N 42 
A1AVC C01 H9  SING N N 43 
A1AVC C01 H10 SING N N 44 
A1AVC C01 H11 SING N N 45 
A1AVC C05 H12 SING N N 46 
A1AVC C06 H13 SING N N 47 
A1AVC C07 H14 SING N N 48 
A1AVC C08 H15 SING N N 49 
A1AVC C17 H16 SING N N 50 
A1AVC C17 H17 SING N N 51 
A1AVC C18 H18 SING N N 52 
A1AVC C18 H19 SING N N 53 
A1AVC C19 H20 SING N N 54 
A1AVC C20 H21 SING N N 55 
A1AVC C20 H22 SING N N 56 
A1AVC C20 H23 SING N N 57 
A1AVC C21 H24 SING N N 58 
A1AVC C21 H25 SING N N 59 
A1AVC C22 H26 SING N N 60 
A1AVC C22 H27 SING N N 61 
A1AVC C23 H28 SING N N 62 
A1AVC C23 H29 SING N N 63 
A1AVC C24 H30 SING N N 64 
A1AVC C25 H31 SING N N 65 
A1AVC C25 H32 SING N N 66 
A1AVC C25 H33 SING N N 67 
A1AVC C26 H34 SING N N 68 
A1AVC C26 H35 SING N N 69 
A1AVC C27 H36 SING N N 70 
A1AVC C27 H37 SING N N 71 
A1AVC C28 H38 SING N N 72 
A1AVC C28 H39 SING N N 73 
A1AVC C29 H40 SING N N 74 
A1AVC C30 H41 SING N N 75 
A1AVC C30 H42 SING N N 76 
A1AVC C30 H43 SING N N 77 
A1AVC C31 H44 SING N N 78 
A1AVC C31 H45 SING N N 79 
A1AVC C31 H46 SING N N 80 
A1AVC O32 H47 SING N N 81 
A1AVC O33 H48 SING N N 82 
# 
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 
A1AVC SMILES           ACDLabs              12.01 "CC(C)CCCC(C)CCCC(C)CCCC(\C)=C\Cc1c(C)c(O)c2ccccc2c1O"                                                                                                                              
A1AVC InChI            InChI                1.06  "InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1" 
A1AVC InChIKey         InChI                1.06  BUFJIHPUGZHTHL-NKFFZRIASA-N                                                                                                                                                         
A1AVC SMILES_CANONICAL CACTVS               3.385 "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/Cc1c(C)c(O)c2ccccc2c1O"                                                                                                                    
A1AVC SMILES           CACTVS               3.385 "CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCc1c(C)c(O)c2ccccc2c1O"                                                                                                                          
A1AVC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c2ccccc2c1O)O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C"                                                                                                                     
A1AVC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c2ccccc2c1O)O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C"                                                                                                                                
# 
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 
A1AVC "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol"      
A1AVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVC "Create component" 2024-06-14 RCSB 
A1AVC "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AVC 
_pdbx_chem_comp_synonyms.name         "2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
