data_LIM
# 
_chem_comp.id                                    LIM 
_chem_comp.name                                  "3-OXO-PENTADECANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H28 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-01 
_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                        256.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LIM 
_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        1FCP 
_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 
LIM C1J  C1J  C 0 1 N N N 52.630 77.054 59.634 -0.187 0.000  -7.257 C1J  LIM 1  
LIM C2J  C2J  C 0 1 N N N 51.884 77.943 60.603 0.836  0.000  -6.152 C2J  LIM 2  
LIM C3J  C3J  C 0 1 N N N 52.338 79.400 60.527 0.135  0.000  -4.818 C3J  LIM 3  
LIM C4J  C4J  C 0 1 N N N 51.455 80.288 61.409 0.940  0.000  -3.544 C4J  LIM 4  
LIM C5J  C5J  C 0 1 N N N 51.608 81.792 61.178 -0.006 0.000  -2.342 C5J  LIM 5  
LIM C6J  C6J  C 0 1 N N N 51.225 82.162 59.758 0.810  0.000  -1.049 C6J  LIM 6  
LIM C7J  C7J  C 0 1 N N N 51.000 83.665 59.571 -0.137 0.000  0.152  C7J  LIM 7  
LIM C8J  C8J  C 0 1 N N N 50.447 83.902 58.171 0.680  0.000  1.446  C8J  LIM 8  
LIM C9J  C9J  C 0 1 N N N 49.777 85.252 57.992 -0.267 0.000  2.647  C9J  LIM 9  
LIM C0X  C0X  C 0 1 N N N 49.143 85.315 56.602 0.549  0.000  3.941  C0X  LIM 10 
LIM C1X  C1X  C 0 1 N N N 48.257 86.537 56.408 -0.397 0.000  5.142  C1X  LIM 11 
LIM C2X  C2X  C 0 1 N N N 49.066 87.792 56.176 0.419  0.000  6.436  C2X  LIM 12 
LIM C3X  C3X  C 0 1 N N N 48.158 89.010 56.081 -0.527 0.000  7.637  C3X  LIM 13 
LIM C4X  C4X  C 0 1 N N N 47.039 88.828 55.050 0.289  0.000  8.931  C4X  LIM 14 
LIM C5X  C5X  C 0 1 N N N 47.582 88.715 53.636 -0.658 0.000  10.132 C5X  LIM 15 
LIM O1J  O1J  O 0 1 N N N 52.826 77.435 58.477 -1.365 0.000  -6.990 O1J  LIM 16 
LIM O2J  O2J  O 0 1 N N N 53.706 79.502 60.945 -1.070 0.000  -4.770 O2J  LIM 17 
LIM O3J  O3J  O 0 1 N Y N 53.047 75.872 60.091 0.209  0.000  -8.540 O3J  LIM 18 
LIM H2J1 1H2J H 0 0 N N N 50.781 77.857 60.458 1.460  0.890  -6.234 H2J1 LIM 19 
LIM H2J2 2H2J H 0 0 N N N 51.958 77.553 61.644 1.460  -0.890 -6.234 H2J2 LIM 20 
LIM H4J1 1H4J H 0 0 N N N 50.385 79.990 61.304 1.569  0.890  -3.511 H4J1 LIM 21 
LIM H4J2 2H4J H 0 0 N N N 51.620 80.046 62.484 1.569  -0.890 -3.511 H4J2 LIM 22 
LIM H5J1 1H5J H 0 0 N N N 51.033 82.384 61.927 -0.635 -0.890 -2.375 H5J1 LIM 23 
LIM H5J2 2H5J H 0 0 N N N 52.633 82.146 61.433 -0.635 0.890  -2.375 H5J2 LIM 24 
LIM H6J1 1H6J H 0 0 N N N 51.977 81.778 59.030 1.438  0.890  -1.016 H6J1 LIM 25 
LIM H6J2 2H6J H 0 0 N N N 50.334 81.581 59.422 1.438  -0.890 -1.016 H6J2 LIM 26 
LIM H7J1 1H7J H 0 0 N N N 50.352 84.102 60.366 -0.765 -0.890 0.119  H7J1 LIM 27 
LIM H7J2 2H7J H 0 0 N N N 51.918 84.263 59.774 -0.765 0.890  0.119  H7J2 LIM 28 
LIM H8J1 1H8J H 0 0 N N N 51.244 83.756 57.405 1.308  0.890  1.478  H8J1 LIM 29 
LIM H8J2 2H8J H 0 0 N N N 49.753 83.079 57.879 1.308  -0.890 1.478  H8J2 LIM 30 
LIM H9J1 1H9J H 0 0 N N N 49.044 85.472 58.802 -0.895 -0.890 2.614  H9J1 LIM 31 
LIM H9J2 2H9J H 0 0 N N N 50.476 86.100 58.178 -0.895 0.890  2.614  H9J2 LIM 32 
LIM H0X1 1H0X H 0 0 N N N 49.921 85.257 55.806 1.178  0.890  3.974  H0X1 LIM 33 
LIM H0X2 2H0X H 0 0 N N N 48.583 84.377 56.376 1.178  -0.890 3.974  H0X2 LIM 34 
LIM H1X1 1H1X H 0 0 N N N 47.517 86.374 55.589 -1.026 -0.890 5.109  H1X1 LIM 35 
LIM H1X2 2H1X H 0 0 N N N 47.549 86.663 57.260 -1.026 0.890  5.109  H1X2 LIM 36 
LIM H2X1 1H2X H 0 0 N N N 49.854 87.924 56.953 1.048  0.890  6.469  H2X1 LIM 37 
LIM H2X2 2H2X H 0 0 N N N 49.725 87.698 55.282 1.047  -0.890 6.469  H2X2 LIM 38 
LIM H3X1 1H3X H 0 0 N N N 47.743 89.280 57.080 -1.156 -0.890 7.604  H3X1 LIM 39 
LIM H3X2 2H3X H 0 0 N N N 48.746 89.934 55.875 -1.156 0.890  7.604  H3X2 LIM 40 
LIM H4X1 1H4X H 0 0 N N N 46.390 87.957 55.305 0.917  0.890  8.964  H4X1 LIM 41 
LIM H4X2 2H4X H 0 0 N N N 46.280 89.641 55.128 0.917  -0.890 8.964  H4X2 LIM 42 
LIM H5X1 1H5X H 0 0 N N N 46.767 88.582 52.885 -0.076 0.000  11.054 H5X1 LIM 43 
LIM H5X2 2H5X H 0 0 N N N 48.230 89.585 53.380 -1.286 0.890  10.100 H5X2 LIM 44 
LIM H5X3 3H5X H 0 0 N N N 48.340 87.901 53.557 -1.286 -0.890 10.100 H5X3 LIM 45 
LIM HO3  HO3  H 0 1 N N N 53.515 75.313 59.482 -0.447 0.000  -9.249 HO3  LIM 46 
# 
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 
LIM C1J C2J  SING N N 1  
LIM C1J O1J  DOUB N N 2  
LIM C1J O3J  SING N N 3  
LIM C2J C3J  SING N N 4  
LIM C2J H2J1 SING N N 5  
LIM C2J H2J2 SING N N 6  
LIM C3J C4J  SING N N 7  
LIM C3J O2J  DOUB N N 8  
LIM C4J C5J  SING N N 9  
LIM C4J H4J1 SING N N 10 
LIM C4J H4J2 SING N N 11 
LIM C5J C6J  SING N N 12 
LIM C5J H5J1 SING N N 13 
LIM C5J H5J2 SING N N 14 
LIM C6J C7J  SING N N 15 
LIM C6J H6J1 SING N N 16 
LIM C6J H6J2 SING N N 17 
LIM C7J C8J  SING N N 18 
LIM C7J H7J1 SING N N 19 
LIM C7J H7J2 SING N N 20 
LIM C8J C9J  SING N N 21 
LIM C8J H8J1 SING N N 22 
LIM C8J H8J2 SING N N 23 
LIM C9J C0X  SING N N 24 
LIM C9J H9J1 SING N N 25 
LIM C9J H9J2 SING N N 26 
LIM C0X C1X  SING N N 27 
LIM C0X H0X1 SING N N 28 
LIM C0X H0X2 SING N N 29 
LIM C1X C2X  SING N N 30 
LIM C1X H1X1 SING N N 31 
LIM C1X H1X2 SING N N 32 
LIM C2X C3X  SING N N 33 
LIM C2X H2X1 SING N N 34 
LIM C2X H2X2 SING N N 35 
LIM C3X C4X  SING N N 36 
LIM C3X H3X1 SING N N 37 
LIM C3X H3X2 SING N N 38 
LIM C4X C5X  SING N N 39 
LIM C4X H4X1 SING N N 40 
LIM C4X H4X2 SING N N 41 
LIM C5X H5X1 SING N N 42 
LIM C5X H5X2 SING N N 43 
LIM C5X H5X3 SING N N 44 
LIM O3J HO3  SING N N 45 
# 
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 
LIM SMILES           ACDLabs              10.04 O=C(CCCCCCCCCCCC)CC(=O)O                                                                    
LIM InChI            InChI                1.02b InChI=1/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)/f/h17H 
LIM InChIKey         InChI                1.02b CJTNJZWHYGHVCD-HCKMINDGCH                                                                   
LIM SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCC(=O)CC(O)=O                                                                    
LIM SMILES           CACTVS               3.341 CCCCCCCCCCCCC(=O)CC(O)=O                                                                    
LIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC(=O)CC(=O)O                                                                    
LIM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCC(=O)CC(=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 
LIM "SYSTEMATIC NAME" ACDLabs              10.04 "3-oxopentadecanoic acid" 
LIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-oxopentadecanoic acid" 
# 
