data_P33
# 
_chem_comp.id                                    P33 
_chem_comp.name                                  3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H30 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "HEPTAETHYLENE GLYCOL, PEG330" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-09 
_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                        326.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P33 
_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        1OXN 
_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 
P33 O22  O22  O 0 1 N N N -17.867 71.722 -0.818 0.019  -0.709 8.993  O22  P33 1  
P33 C21  C21  C 0 1 N N N -18.031 70.323 -0.571 -1.203 -0.618 8.259  C21  P33 2  
P33 C20  C20  C 0 1 N N N -18.532 70.074 0.838  -1.156 0.604  7.340  C20  P33 3  
P33 O19  O19  O 0 1 N N N -18.003 68.884 1.427  -0.063 0.473  6.429  O19  P33 4  
P33 C18  C18  C 0 1 N N N -18.239 68.794 2.846  -0.072 1.638  5.602  C18  P33 5  
P33 C17  C17  C 0 1 N N N -17.279 67.811 3.527  1.079  1.561  4.598  C17  P33 6  
P33 O16  O16  O 0 1 N N N -17.200 67.898 4.959  0.924  0.398  3.783  O16  P33 7  
P33 C15  C15  C 0 1 N N N -16.136 68.740 5.433  2.024  0.382  2.872  C15  P33 8  
P33 C14  C14  C 0 1 N N N -16.570 70.203 5.382  1.918  -0.845 1.965  C14  P33 9  
P33 O13  O13  O 0 1 N N N -15.926 71.023 6.352  0.692  -0.790 1.232  O13  P33 10 
P33 C12  C12  C 0 1 N N N -16.769 71.271 7.478  0.652  -1.957 0.408  C12  P33 11 
P33 C11  C11  C 0 1 N N N -17.377 72.663 7.497  -0.641 -1.961 -0.408 C11  P33 12 
P33 O10  O10  O 0 1 N N N -18.193 72.754 8.673  -0.688 -0.794 -1.232 O10  P33 13 
P33 C9   C9   C 0 1 N N N -19.531 73.162 8.346  -1.913 -0.855 -1.965 C9   P33 14 
P33 C8   C8   C 0 1 N N N -20.566 72.660 9.359  -2.026 0.371  -2.872 C8   P33 15 
P33 O7   O7   O 0 1 N N N -21.693 73.550 9.365  -0.926 0.393  -3.783 O7   P33 16 
P33 C6   C6   C 0 1 N N N -22.758 73.067 10.177 -1.087 1.555  -4.598 C6   P33 17 
P33 C5   C5   C 0 1 N N N -23.374 74.197 10.985 0.064  1.639  -5.602 C5   P33 18 
P33 O4   O4   O 0 1 N N N -22.983 73.986 12.338 0.060  0.473  -6.429 O4   P33 19 
P33 C3   C3   C 0 1 N N N -23.403 74.985 13.260 1.153  0.610  -7.340 C3   P33 20 
P33 C2   C2   C 0 1 N N N -22.367 76.096 13.386 1.206  -0.611 -8.259 C2   P33 21 
P33 O1   O1   O 0 1 N N N -21.657 75.995 14.607 -0.016 -0.709 -8.993 O1   P33 22 
P33 H22  H22  H 0 1 N N N -17.553 71.878 -1.700 -0.051 -1.491 9.558  H22  P33 23 
P33 H211 1H21 H 0 0 N N N -18.691 69.845 -1.332 -2.037 -0.518 8.954  H211 P33 24 
P33 H212 2H21 H 0 0 N N N -17.093 69.756 -0.780 -1.335 -1.518 7.660  H212 P33 25 
P33 H201 1H20 H 0 0 N N N -18.336 70.957 1.489  -1.023 1.504  7.939  H201 P33 26 
P33 H202 2H20 H 0 0 N N N -19.646 70.067 0.865  -2.089 0.673  6.780  H202 P33 27 
P33 H181 1H18 H 0 0 N N N -18.197 69.798 3.327  0.045  2.526  6.224  H181 P33 28 
P33 H182 2H18 H 0 0 N N N -19.302 68.537 3.063  -1.019 1.695  5.065  H182 P33 29 
P33 H171 1H17 H 0 0 N N N -17.528 66.767 3.224  2.026  1.504  5.136  H171 P33 30 
P33 H172 2H17 H 0 0 N N N -16.260 67.909 3.085  1.072  2.450  3.968  H172 P33 31 
P33 H151 1H15 H 0 0 N N N -15.787 68.441 6.449  2.959  0.340  3.431  H151 P33 32 
P33 H152 2H15 H 0 0 N N N -15.185 68.565 4.877  2.005  1.286  2.263  H152 P33 33 
P33 H141 1H14 H 0 0 N N N -16.429 70.620 4.357  1.937  -1.749 2.573  H141 P33 34 
P33 H142 2H14 H 0 0 N N N -17.678 70.288 5.467  2.757  -0.857 1.270  H142 P33 35 
P33 H121 1H12 H 0 0 N N N -17.565 70.494 7.550  0.687  -2.847 1.036  H121 P33 36 
P33 H122 2H12 H 0 0 N N N -16.222 71.068 8.428  1.507  -1.955 -0.267 H122 P33 37 
P33 H111 1H11 H 0 0 N N N -16.614 73.473 7.431  -1.497 -1.963 0.267  H111 P33 38 
P33 H112 2H11 H 0 0 N N N -17.930 72.910 6.561  -0.672 -2.851 -1.036 H112 P33 39 
P33 H91  1H9  H 0 1 N N N -19.593 74.268 8.224  -2.752 -0.871 -1.270 H91  P33 40 
P33 H92  2H9  H 0 1 N N N -19.802 72.851 7.309  -1.928 -1.759 -2.573 H92  P33 41 
P33 H81  1H8  H 0 1 N N N -20.863 71.602 9.170  -2.011 1.276  -2.263 H81  P33 42 
P33 H82  2H8  H 0 1 N N N -20.130 72.522 10.376 -2.960 0.325  -3.431 H82  P33 43 
P33 H61  1H6  H 0 1 N N N -23.523 72.525 9.574  -1.085 2.444  -3.968 H61  P33 44 
P33 H62  2H6  H 0 1 N N N -22.430 72.224 10.829 -2.034 1.494  -5.136 H62  P33 45 
P33 H51  1H5  H 0 1 N N N -23.108 75.209 10.601 1.010  1.700  -5.065 H51  P33 46 
P33 H52  2H5  H 0 1 N N N -24.477 74.283 10.852 -0.059 2.525  -6.224 H52  P33 47 
P33 H31  1H3  H 0 1 N N N -24.406 75.390 12.993 2.085  0.684  -6.780 H31  P33 48 
P33 H32  2H3  H 0 1 N N N -23.653 74.545 14.253 1.015  1.510  -7.939 H32  P33 49 
P33 H21  1H2  H 0 1 N N N -21.677 76.115 12.510 1.343  -1.511 -7.660 H21  P33 50 
P33 H22A 2H2  H 0 0 N N N -22.828 77.103 13.261 2.039  -0.507 -8.954 H22A P33 51 
P33 HO1  HO1  H 0 1 N N N -21.011 76.687 14.685 0.059  -1.490 -9.558 HO1  P33 52 
# 
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 
P33 O22 C21  SING N N 1  
P33 O22 H22  SING N N 2  
P33 C21 C20  SING N N 3  
P33 C21 H211 SING N N 4  
P33 C21 H212 SING N N 5  
P33 C20 O19  SING N N 6  
P33 C20 H201 SING N N 7  
P33 C20 H202 SING N N 8  
P33 O19 C18  SING N N 9  
P33 C18 C17  SING N N 10 
P33 C18 H181 SING N N 11 
P33 C18 H182 SING N N 12 
P33 C17 O16  SING N N 13 
P33 C17 H171 SING N N 14 
P33 C17 H172 SING N N 15 
P33 O16 C15  SING N N 16 
P33 C15 C14  SING N N 17 
P33 C15 H151 SING N N 18 
P33 C15 H152 SING N N 19 
P33 C14 O13  SING N N 20 
P33 C14 H141 SING N N 21 
P33 C14 H142 SING N N 22 
P33 O13 C12  SING N N 23 
P33 C12 C11  SING N N 24 
P33 C12 H121 SING N N 25 
P33 C12 H122 SING N N 26 
P33 C11 O10  SING N N 27 
P33 C11 H111 SING N N 28 
P33 C11 H112 SING N N 29 
P33 O10 C9   SING N N 30 
P33 C9  C8   SING N N 31 
P33 C9  H91  SING N N 32 
P33 C9  H92  SING N N 33 
P33 C8  O7   SING N N 34 
P33 C8  H81  SING N N 35 
P33 C8  H82  SING N N 36 
P33 O7  C6   SING N N 37 
P33 C6  C5   SING N N 38 
P33 C6  H61  SING N N 39 
P33 C6  H62  SING N N 40 
P33 C5  O4   SING N N 41 
P33 C5  H51  SING N N 42 
P33 C5  H52  SING N N 43 
P33 O4  C3   SING N N 44 
P33 C3  C2   SING N N 45 
P33 C3  H31  SING N N 46 
P33 C3  H32  SING N N 47 
P33 C2  O1   SING N N 48 
P33 C2  H21  SING N N 49 
P33 C2  H22A SING N N 50 
P33 O1  HO1  SING N N 51 
# 
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 
P33 SMILES           ACDLabs              10.04 O(CCOCCO)CCOCCOCCOCCOCCO                                                                  
P33 InChI            InChI                1.02b InChI=1/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2 
P33 InChIKey         InChI                1.02b XPJRQAIZZQMSCM-UHFFFAOYAP                                                                 
P33 SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCO                                                                    
P33 SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCO                                                                    
P33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCO)O                                                                  
P33 SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCO)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 
P33 "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18-hexaoxaicosane-1,20-diol                                      
P33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
