data_STE
# 
_chem_comp.id                                    STE 
_chem_comp.name                                  "STEARIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H36 O2" 
_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                        284.477 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     STE 
_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        1HMT 
_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 
STE C1   C1   C 0 1 N N N 19.059 33.240 52.247 0.160  0.001  -9.422  C1   STE 1  
STE O1   O1   O 0 1 N N N 18.383 32.247 52.074 1.365  0.014  -9.335  O1   STE 2  
STE O2   O2   O 0 1 N N N 18.999 34.252 51.570 -0.425 -0.004 -10.629 O2   STE 3  
STE C2   C2   C 0 1 N N N 20.059 33.155 53.319 -0.684 -0.007 -8.174  C2   STE 4  
STE C3   C3   C 0 1 N N N 20.932 34.263 53.667 0.223  0.002  -6.943  C3   STE 5  
STE C4   C4   C 0 1 N N N 21.956 34.081 54.790 -0.634 -0.006 -5.676  C4   STE 6  
STE C5   C5   C 0 1 N N N 22.334 35.382 55.440 0.274  0.003  -4.445  C5   STE 7  
STE C6   C6   C 0 1 N N N 23.534 35.332 56.339 -0.584 -0.006 -3.178  C6   STE 8  
STE C7   C7   C 0 1 N N N 23.417 34.451 57.545 0.324  0.003  -1.947  C7   STE 9  
STE C8   C8   C 0 1 N N N 22.312 34.887 58.510 -0.533 -0.005 -0.680  C8   STE 10 
STE C9   C9   C 0 1 N N N 22.118 33.940 59.640 0.374  0.004  0.550   C9   STE 11 
STE C10  C10  C 0 1 N N N 21.237 34.529 60.741 -0.483 -0.005 1.817   C10  STE 12 
STE C11  C11  C 0 1 N N N 19.925 35.023 60.159 0.424  0.004  3.048   C11  STE 13 
STE C12  C12  C 0 1 N N N 19.184 34.008 59.369 -0.433 -0.004 4.315   C12  STE 14 
STE C13  C13  C 0 1 N N N 17.705 34.094 59.394 0.475  0.005  5.546   C13  STE 15 
STE C14  C14  C 0 1 N N N 17.002 34.893 58.383 -0.382 -0.004 6.813   C14  STE 16 
STE C15  C15  C 0 1 N N N 17.078 34.335 56.971 0.525  0.005  8.044   C15  STE 17 
STE C16  C16  C 0 1 N N N 16.780 35.466 55.970 -0.332 -0.003 9.311   C16  STE 18 
STE C17  C17  C 0 1 N N N 16.099 36.593 56.719 0.575  0.006  10.542  C17  STE 19 
STE C18  C18  C 0 1 N N N 16.704 37.939 56.339 -0.282 -0.003 11.809  C18  STE 20 
STE HO2  HO2  H 0 1 N N N 19.528 35.029 51.705 0.116  0.001  -11.430 HO2  STE 21 
STE H21  1H2  H 0 1 N N N 19.528 32.840 54.248 -1.304 -0.904 -8.162  H21  STE 22 
STE H22  2H2  H 0 1 N N N 20.705 32.272 53.105 -1.323 0.875  -8.162  H22  STE 23 
STE H31  1H3  H 0 1 N N N 21.464 34.601 52.747 0.843  0.899  -6.956  H31  STE 24 
STE H32  2H3  H 0 1 N N N 20.304 35.155 53.896 0.862  -0.880 -6.956  H32  STE 25 
STE H41  1H4  H 0 1 N N N 21.596 33.344 55.545 -1.253 -0.903 -5.664  H41  STE 26 
STE H42  2H4  H 0 1 N N N 22.858 33.537 54.425 -1.273 0.876  -5.664  H42  STE 27 
STE H51  1H5  H 0 1 N N N 22.472 36.170 54.663 0.893  0.899  -4.458  H51  STE 28 
STE H52  2H5  H 0 1 N N N 21.460 35.799 55.993 0.912  -0.880 -4.458  H52  STE 29 
STE H61  1H6  H 0 1 N N N 24.436 35.047 55.749 -1.203 -0.903 -3.166  H61  STE 30 
STE H62  2H6  H 0 1 N N N 23.815 36.364 56.651 -1.222 0.876  -3.166  H62  STE 31 
STE H71  1H7  H 0 1 N N N 23.282 33.385 57.245 0.943  0.900  -1.960  H71  STE 32 
STE H72  2H7  H 0 1 N N N 24.395 34.371 58.073 0.963  -0.879 -1.960  H72  STE 33 
STE H81  1H8  H 0 1 N N N 22.496 35.920 58.884 -1.153 -0.902 -0.668  H81  STE 34 
STE H82  2H8  H 0 1 N N N 21.353 35.058 57.966 -1.172 0.877  -0.668  H82  STE 35 
STE H91  1H9  H 0 1 N N N 21.718 32.962 59.283 0.993  0.900  0.537   H91  STE 36 
STE H92  2H9  H 0 1 N N N 23.095 33.592 60.048 1.013  -0.879 0.537   H92  STE 37 
STE H101 1H10 H 0 0 N N N 21.076 33.807 61.575 -1.102 -0.902 1.829   H101 STE 38 
STE H102 2H10 H 0 0 N N N 21.764 35.327 61.313 -1.122 0.877  1.829   H102 STE 39 
STE H111 1H11 H 0 0 N N N 19.275 35.439 60.963 1.044  0.901  3.035   H111 STE 40 
STE H112 2H11 H 0 0 N N N 20.091 35.943 59.551 1.063  -0.878 3.035   H112 STE 41 
STE H121 1H12 H 0 0 N N N 19.541 34.022 58.312 -1.052 -0.901 4.327   H121 STE 42 
STE H122 2H12 H 0 0 N N N 19.504 32.986 59.679 -1.072 0.878  4.327   H122 STE 43 
STE H131 1H13 H 0 0 N N N 17.290 33.059 59.377 1.094  0.902  5.533   H131 STE 44 
STE H132 2H13 H 0 0 N N N 17.388 34.444 60.404 1.113  -0.877 5.533   H132 STE 45 
STE H141 1H14 H 0 0 N N N 15.939 35.048 58.681 -1.002 -0.901 6.825   H141 STE 46 
STE H142 2H14 H 0 0 N N N 17.362 35.947 58.402 -1.021 0.878  6.825   H142 STE 47 
STE H151 1H15 H 0 0 N N N 18.050 33.830 56.765 1.144  0.902  8.031   H151 STE 48 
STE H152 2H15 H 0 0 N N N 16.411 33.452 56.826 1.164  -0.877 8.031   H152 STE 49 
STE H161 1H16 H 0 0 N N N 17.688 35.803 55.419 -0.952 -0.900 9.323   H161 STE 50 
STE H162 2H16 H 0 0 N N N 16.191 35.117 55.089 -0.971 0.879  9.323   H162 STE 51 
STE H171 1H17 H 0 0 N N N 14.994 36.580 56.568 1.195  0.903  10.529  H171 STE 52 
STE H172 2H17 H 0 0 N N N 16.120 36.427 57.821 1.214  -0.876 10.529  H172 STE 53 
STE H181 1H18 H 0 0 N N N 16.202 38.768 56.890 0.364  0.004  12.686  H181 STE 54 
STE H182 2H18 H 0 0 N N N 17.808 37.952 56.489 -0.921 0.880  11.821  H182 STE 55 
STE H183 3H18 H 0 0 N N N 16.682 38.104 55.236 -0.901 -0.899 11.821  H183 STE 56 
# 
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 
STE C1  O1   DOUB N N 1  
STE C1  O2   SING N N 2  
STE C1  C2   SING N N 3  
STE O2  HO2  SING N N 4  
STE C2  C3   SING N N 5  
STE C2  H21  SING N N 6  
STE C2  H22  SING N N 7  
STE C3  C4   SING N N 8  
STE C3  H31  SING N N 9  
STE C3  H32  SING N N 10 
STE C4  C5   SING N N 11 
STE C4  H41  SING N N 12 
STE C4  H42  SING N N 13 
STE C5  C6   SING N N 14 
STE C5  H51  SING N N 15 
STE C5  H52  SING N N 16 
STE C6  C7   SING N N 17 
STE C6  H61  SING N N 18 
STE C6  H62  SING N N 19 
STE C7  C8   SING N N 20 
STE C7  H71  SING N N 21 
STE C7  H72  SING N N 22 
STE C8  C9   SING N N 23 
STE C8  H81  SING N N 24 
STE C8  H82  SING N N 25 
STE C9  C10  SING N N 26 
STE C9  H91  SING N N 27 
STE C9  H92  SING N N 28 
STE C10 C11  SING N N 29 
STE C10 H101 SING N N 30 
STE C10 H102 SING N N 31 
STE C11 C12  SING N N 32 
STE C11 H111 SING N N 33 
STE C11 H112 SING N N 34 
STE C12 C13  SING N N 35 
STE C12 H121 SING N N 36 
STE C12 H122 SING N N 37 
STE C13 C14  SING N N 38 
STE C13 H131 SING N N 39 
STE C13 H132 SING N N 40 
STE C14 C15  SING N N 41 
STE C14 H141 SING N N 42 
STE C14 H142 SING N N 43 
STE C15 C16  SING N N 44 
STE C15 H151 SING N N 45 
STE C15 H152 SING N N 46 
STE C16 C17  SING N N 47 
STE C16 H161 SING N N 48 
STE C16 H162 SING N N 49 
STE C17 C18  SING N N 50 
STE C17 H171 SING N N 51 
STE C17 H172 SING N N 52 
STE C18 H181 SING N N 53 
STE C18 H182 SING N N 54 
STE C18 H183 SING N N 55 
# 
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 
STE SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCCCCCCCCCC                                                                           
STE InChI            InChI                1.02b InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H 
STE InChIKey         InChI                1.02b QIQXTHQIDYTFRH-LILDFLRNCC                                                                         
STE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCCCC(O)=O                                                                           
STE SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCCCC(O)=O                                                                           
STE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)O                                                                           
STE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCCCC(=O)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 
STE "SYSTEMATIC NAME" ACDLabs              10.04 "octadecanoic acid" 
STE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "octadecanoic acid" 
# 
