data_ARC
# 
_chem_comp.id                                    ARC 
_chem_comp.name                                  3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H42 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        298.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ARC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BRR 
_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 
ARC O1   O1   O 0 1 N N N 14.134 -4.964 5.235  -0.658 -0.027 -10.083 O1   ARC 1  
ARC C1   C1   C 0 1 N N N 14.011 -5.139 3.836  0.067  -0.404 -8.912  C1   ARC 2  
ARC C2   C2   C 0 1 N N N 14.893 -4.127 3.154  -0.697 0.054  -7.668  C2   ARC 3  
ARC C3   C3   C 0 1 N N S 15.564 -4.596 1.867  0.080  -0.349 -6.414  C3   ARC 4  
ARC C4   C4   C 0 1 N N N 14.530 -4.744 0.763  1.460  0.309  -6.436  C4   ARC 5  
ARC C5   C5   C 0 1 N N N 16.642 -3.580 1.453  -0.684 0.109  -5.171  C5   ARC 6  
ARC C6   C6   C 0 1 N N N 17.753 -3.379 2.483  0.093  -0.294 -3.916  C6   ARC 7  
ARC C7   C7   C 0 1 N N N 18.733 -4.545 2.503  -0.671 0.164  -2.673  C7   ARC 8  
ARC C8   C8   C 0 1 N N S 19.599 -4.649 3.770  0.105  -0.238 -1.418  C8   ARC 9  
ARC C9   C9   C 0 1 N N N 20.553 -3.459 3.941  1.486  0.420  -1.440  C9   ARC 10 
ARC C10  C10  C 0 1 N N N 18.642 -4.803 4.967  -0.658 0.219  -0.175  C10  ARC 11 
ARC C11  C11  C 0 1 N N N 19.306 -5.066 6.316  0.118  -0.183 1.079   C11  ARC 12 
ARC C12  C12  C 0 1 N N N 19.721 -3.782 6.977  -0.646 0.275  2.322   C12  ARC 13 
ARC C13  C13  C 0 1 N N S 21.094 -3.844 7.635  0.131  -0.128 3.577   C13  ARC 14 
ARC C14  C14  C 0 1 N N N 22.046 -2.938 6.881  1.511  0.530  3.555   C14  ARC 15 
ARC C15  C15  C 0 1 N N N 20.959 -3.402 9.089  -0.633 0.330  4.820   C15  ARC 16 
ARC C16  C16  C 0 1 N N N 19.929 -4.199 9.852  0.144  -0.073 6.074   C16  ARC 17 
ARC C17  C17  C 0 1 N N N 19.532 -3.541 11.157 -0.620 0.385  7.318   C17  ARC 18 
ARC C18  C18  C 0 1 N N N 20.525 -3.744 12.290 0.156  -0.017 8.572   C18  ARC 19 
ARC C19  C19  C 0 1 N N N 20.988 -5.191 12.343 -0.607 0.440  9.816   C19  ARC 20 
ARC C20  C20  C 0 1 N N N 21.699 -2.813 12.110 0.318  -1.538 8.605   C20  ARC 21 
ARC HO1  HO1  H 0 1 N N N 13.577 -5.602 5.665  -0.143 -0.334 -10.842 HO1  ARC 22 
ARC H11  1H1  H 0 1 N N N 14.227 -6.184 3.513  1.051  0.065  -8.927  H11  ARC 23 
ARC H12  2H1  H 0 1 N N N 12.952 -5.089 3.488  0.182  -1.488 -8.888  H12  ARC 24 
ARC H21  1H2  H 0 1 N N N 14.320 -3.189 2.964  -1.680 -0.415 -7.653  H21  ARC 25 
ARC H22  2H2  H 0 1 N N N 15.661 -3.749 3.868  -0.812 1.137  -7.692  H22  ARC 26 
ARC H3   H3   H 0 1 N N N 16.042 -5.588 2.040  0.195  -1.432 -6.391  H3   ARC 27 
ARC H41  1H4  H 0 1 N N N 15.020 -5.086 -0.177 1.345  1.393  -6.459  H41  ARC 28 
ARC H42  2H4  H 0 1 N N N 13.691 -5.413 1.064  2.014  0.022  -5.542  H42  ARC 29 
ARC H43  3H4  H 0 1 N N N 13.944 -3.807 0.611  2.005  -0.016 -7.321  H43  ARC 30 
ARC H51  1H5  H 0 1 N N N 17.075 -3.855 0.463  -1.667 -0.360 -5.155  H51  ARC 31 
ARC H52  2H5  H 0 1 N N N 16.173 -2.602 1.191  -0.799 1.192  -5.194  H52  ARC 32 
ARC H61  1H6  H 0 1 N N N 18.281 -2.410 2.323  1.076  0.175  -3.931  H61  ARC 33 
ARC H62  2H6  H 0 1 N N N 17.333 -3.186 3.497  0.208  -1.377 -3.893  H62  ARC 34 
ARC H71  1H7  H 0 1 N N N 18.192 -5.504 2.327  -1.655 -0.305 -2.657  H71  ARC 35 
ARC H72  2H7  H 0 1 N N N 19.381 -4.517 1.596  -0.786 1.248  -2.696  H72  ARC 36 
ARC H8   H8   H 0 1 N N N 20.270 -5.535 3.692  0.221  -1.322 -1.395  H8   ARC 37 
ARC H91  1H9  H 0 1 N N N 21.180 -3.534 4.859  1.371  1.504  -1.463  H91  ARC 38 
ARC H92  2H9  H 0 1 N N N 21.187 -3.323 3.034  2.040  0.133  -0.546  H92  ARC 39 
ARC H93  3H9  H 0 1 N N N 19.994 -2.494 3.917  2.031  0.093  -2.326  H93  ARC 40 
ARC H101 1H10 H 0 0 N N N 17.975 -3.911 5.038  -1.642 -0.249 -0.160  H101 ARC 41 
ARC H102 2H10 H 0 0 N N N 17.889 -5.597 4.752  -0.774 1.303  -0.198  H102 ARC 42 
ARC H111 1H11 H 0 0 N N N 18.653 -5.677 6.981  1.102  0.286  1.063   H111 ARC 43 
ARC H112 2H11 H 0 0 N N N 20.162 -5.773 6.220  0.233  -1.267 1.102   H112 ARC 44 
ARC H121 1H12 H 0 0 N N N 19.669 -2.934 6.254  -1.629 -0.194 2.337   H121 ARC 45 
ARC H122 2H12 H 0 0 N N N 18.949 -3.450 7.710  -0.761 1.358  2.299   H122 ARC 46 
ARC H13  H13  H 0 1 N N N 21.498 -4.882 7.608  0.246  -1.212 3.600   H13  ARC 47 
ARC H141 1H14 H 0 0 N N N 23.050 -2.983 7.362  1.396  1.614  3.532   H141 ARC 48 
ARC H142 2H14 H 0 0 N N N 22.086 -3.176 5.792  2.065  0.243  4.449   H142 ARC 49 
ARC H143 3H14 H 0 0 N N N 21.662 -1.894 6.798  2.056  0.204  2.669   H143 ARC 50 
ARC H151 1H15 H 0 0 N N N 21.946 -3.427 9.606  -1.616 -0.139 4.835   H151 ARC 51 
ARC H152 2H15 H 0 0 N N N 20.747 -2.309 9.155  -0.748 1.413  4.796   H152 ARC 52 
ARC H161 1H16 H 0 0 N N N 19.034 -4.406 9.219  1.127  0.396  6.059   H161 ARC 53 
ARC H162 2H16 H 0 0 N N N 20.276 -5.245 10.020 0.259  -1.156 6.098   H162 ARC 54 
ARC H171 1H17 H 0 0 N N N 19.336 -2.454 11.001 -1.604 -0.084 7.333   H171 ARC 55 
ARC H172 2H17 H 0 0 N N N 18.514 -3.875 11.467 -0.735 1.469  7.294   H172 ARC 56 
ARC H18  H18  H 0 1 N N N 20.024 -3.509 13.258 1.140  0.451  8.557   H18  ARC 57 
ARC H191 1H19 H 0 0 N N N 21.716 -5.339 13.174 -0.054 0.153  10.709  H191 ARC 58 
ARC H192 2H19 H 0 0 N N N 20.128 -5.898 12.414 -0.723 1.524  9.792   H192 ARC 59 
ARC H193 3H19 H 0 0 N N N 21.401 -5.529 11.364 -1.591 -0.028 9.831   H193 ARC 60 
ARC H201 1H20 H 0 0 N N N 22.427 -2.961 12.941 -0.665 -2.008 8.620   H201 ARC 61 
ARC H202 2H20 H 0 0 N N N 22.175 -2.926 11.108 0.863  -1.865 7.719   H202 ARC 62 
ARC H203 3H20 H 0 0 N N N 21.380 -1.748 12.016 0.872  -1.826 9.499   H203 ARC 63 
# 
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 
ARC O1  C1   SING N N 1  
ARC O1  HO1  SING N N 2  
ARC C1  C2   SING N N 3  
ARC C1  H11  SING N N 4  
ARC C1  H12  SING N N 5  
ARC C2  C3   SING N N 6  
ARC C2  H21  SING N N 7  
ARC C2  H22  SING N N 8  
ARC C3  C4   SING N N 9  
ARC C3  C5   SING N N 10 
ARC C3  H3   SING N N 11 
ARC C4  H41  SING N N 12 
ARC C4  H42  SING N N 13 
ARC C4  H43  SING N N 14 
ARC C5  C6   SING N N 15 
ARC C5  H51  SING N N 16 
ARC C5  H52  SING N N 17 
ARC C6  C7   SING N N 18 
ARC C6  H61  SING N N 19 
ARC C6  H62  SING N N 20 
ARC C7  C8   SING N N 21 
ARC C7  H71  SING N N 22 
ARC C7  H72  SING N N 23 
ARC C8  C9   SING N N 24 
ARC C8  C10  SING N N 25 
ARC C8  H8   SING N N 26 
ARC C9  H91  SING N N 27 
ARC C9  H92  SING N N 28 
ARC C9  H93  SING N N 29 
ARC C10 C11  SING N N 30 
ARC C10 H101 SING N N 31 
ARC C10 H102 SING N N 32 
ARC C11 C12  SING N N 33 
ARC C11 H111 SING N N 34 
ARC C11 H112 SING N N 35 
ARC C12 C13  SING N N 36 
ARC C12 H121 SING N N 37 
ARC C12 H122 SING N N 38 
ARC C13 C14  SING N N 39 
ARC C13 C15  SING N N 40 
ARC C13 H13  SING N N 41 
ARC C14 H141 SING N N 42 
ARC C14 H142 SING N N 43 
ARC C14 H143 SING N N 44 
ARC C15 C16  SING N N 45 
ARC C15 H151 SING N N 46 
ARC C15 H152 SING N N 47 
ARC C16 C17  SING N N 48 
ARC C16 H161 SING N N 49 
ARC C16 H162 SING N N 50 
ARC C17 C18  SING N N 51 
ARC C17 H171 SING N N 52 
ARC C17 H172 SING N N 53 
ARC C18 C19  SING N N 54 
ARC C18 C20  SING N N 55 
ARC C18 H18  SING N N 56 
ARC C19 H191 SING N N 57 
ARC C19 H192 SING N N 58 
ARC C19 H193 SING N N 59 
ARC C20 H201 SING N N 60 
ARC C20 H202 SING N N 61 
ARC C20 H203 SING N N 62 
# 
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 
ARC SMILES           ACDLabs              10.04 OCCC(CCCC(CCCC(C)CCCC(C)C)C)C                                                                                  
ARC InChI            InChI                1.02b InChI=1/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1 
ARC InChIKey         InChI                1.02b AJAKLDUGVSKVDG-UFYCRDLUBS                                                                                      
ARC SMILES_CANONICAL CACTVS               3.341 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO                                                                      
ARC SMILES           CACTVS               3.341 CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO                                                                         
ARC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO                                                                      
ARC SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCC(C)CCCC(C)CCCC(C)CCO                                                                                  
# 
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 
ARC "SYSTEMATIC NAME" ACDLabs              10.04 (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol 
ARC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol 
# 
