data_DEC
# 
_chem_comp.id                                    DEC 
_chem_comp.name                                  "SEBACIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 O4" 
_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                        202.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DEC 
_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        1CLS 
_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 
DEC C1  C1  C 0 1 N N N 8.160 -3.440 44.755 0.042  0.000  5.619  C1  DEC 1  
DEC O1  O1  O 0 1 N N N 8.101 -2.177 44.669 1.250  0.000  5.591  O1  DEC 2  
DEC O2  O2  O 0 1 N Y N 9.161 -4.006 45.517 -0.601 0.000  6.796  O2  DEC 3  
DEC C2  C2  C 0 1 N N N 7.121 -4.201 43.964 -0.740 0.000  4.331  C2  DEC 4  
DEC C3  C3  C 0 1 N N N 6.915 -5.692 44.072 0.226  0.000  3.146  C3  DEC 5  
DEC C4  C4  C 0 1 N N N 6.664 -6.420 42.755 -0.569 0.000  1.839  C4  DEC 6  
DEC C5  C5  C 0 1 N N N 6.717 -5.522 41.499 0.397  0.000  0.653  C5  DEC 7  
DEC C6  C6  C 0 1 N N N 8.178 -5.418 41.020 -0.397 0.000  -0.653 C6  DEC 8  
DEC C7  C7  C 0 1 N N N 8.376 -4.517 39.791 0.569  0.000  -1.839 C7  DEC 9  
DEC C8  C8  C 0 1 N N N 7.353 -4.803 38.667 -0.226 0.000  -3.146 C8  DEC 10 
DEC C9  C9  C 0 1 N N N 6.275 -3.763 38.608 0.740  0.000  -4.331 C9  DEC 11 
DEC C10 C10 C 0 1 N N N 5.282 -3.541 37.497 -0.042 0.000  -5.619 C10 DEC 12 
DEC O3  O3  O 0 1 N N N 4.654 -2.412 37.516 -1.250 0.000  -5.591 O3  DEC 13 
DEC O4  O4  O 0 1 N N N 4.710 -4.105 36.425 0.601  0.000  -6.796 O4  DEC 14 
DEC HO2 HO2 H 0 1 N N N 9.205 -4.952 45.581 -0.098 0.000  7.622  HO2 DEC 15 
DEC H21 1H2 H 0 1 N N N 6.136 -3.717 44.162 -1.368 -0.890 4.288  H21 DEC 16 
DEC H22 2H2 H 0 1 N N N 7.291 -3.969 42.886 -1.368 0.890  4.288  H22 DEC 17 
DEC H31 1H3 H 0 1 N N N 7.775 -6.157 44.606 0.854  0.890  3.189  H31 DEC 18 
DEC H32 2H3 H 0 1 N N N 6.092 -5.911 44.791 0.854  -0.890 3.189  H32 DEC 19 
DEC H41 1H4 H 0 1 N N N 7.368 -7.277 42.647 -1.197 -0.890 1.795  H41 DEC 20 
DEC H42 2H4 H 0 1 N N N 5.695 -6.970 42.796 -1.197 0.890  1.795  H42 DEC 21 
DEC H51 1H5 H 0 1 N N N 6.030 -5.875 40.694 1.025  0.890  0.696  H51 DEC 22 
DEC H52 2H5 H 0 1 N N N 6.254 -4.522 41.671 1.025  -0.890 0.696  H52 DEC 23 
DEC H61 1H6 H 0 1 N N N 8.839 -5.089 41.855 -1.025 -0.890 -0.696 H61 DEC 24 
DEC H62 2H6 H 0 1 N N N 8.599 -6.432 40.831 -1.025 0.890  -0.696 H62 DEC 25 
DEC H71 1H7 H 0 1 N N N 8.362 -3.439 40.079 1.197  0.890  -1.795 H71 DEC 26 
DEC H72 2H7 H 0 1 N N N 9.420 -4.588 39.407 1.197  -0.890 -1.795 H72 DEC 27 
DEC H81 1H8 H 0 1 N N N 7.858 -4.917 37.679 -0.854 -0.890 -3.189 H81 DEC 28 
DEC H82 2H8 H 0 1 N N N 6.921 -5.826 38.763 -0.854 0.890  -3.189 H82 DEC 29 
DEC H91 1H9 H 0 1 N N N 5.672 -3.892 39.537 1.368  0.890  -4.288 H91 DEC 30 
DEC H92 2H9 H 0 1 N N N 6.784 -2.783 38.764 1.368  -0.890 -4.288 H92 DEC 31 
DEC HO4 HO4 H 0 1 N N N 4.083 -3.965 35.724 0.098  0.000  -7.622 HO4 DEC 32 
# 
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 
DEC C1  O1  DOUB N N 1  
DEC C1  O2  SING N N 2  
DEC C1  C2  SING N N 3  
DEC O2  HO2 SING N N 4  
DEC C2  C3  SING N N 5  
DEC C2  H21 SING N N 6  
DEC C2  H22 SING N N 7  
DEC C3  C4  SING N N 8  
DEC C3  H31 SING N N 9  
DEC C3  H32 SING N N 10 
DEC C4  C5  SING N N 11 
DEC C4  H41 SING N N 12 
DEC C4  H42 SING N N 13 
DEC C5  C6  SING N N 14 
DEC C5  H51 SING N N 15 
DEC C5  H52 SING N N 16 
DEC C6  C7  SING N N 17 
DEC C6  H61 SING N N 18 
DEC C6  H62 SING N N 19 
DEC C7  C8  SING N N 20 
DEC C7  H71 SING N N 21 
DEC C7  H72 SING N N 22 
DEC C8  C9  SING N N 23 
DEC C8  H81 SING N N 24 
DEC C8  H82 SING N N 25 
DEC C9  C10 SING N N 26 
DEC C9  H91 SING N N 27 
DEC C9  H92 SING N N 28 
DEC C10 O3  DOUB N N 29 
DEC C10 O4  SING N N 30 
DEC O4  HO4 SING N N 31 
# 
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 
DEC SMILES           ACDLabs              10.04 O=C(O)CCCCCCCCC(=O)O                                                                   
DEC InChI            InChI                1.02b InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H 
DEC InChIKey         InChI                1.02b CXMXRPHRNRROMY-KZZMUEETCR                                                              
DEC SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCCCCC(O)=O                                                                   
DEC SMILES           CACTVS               3.341 OC(=O)CCCCCCCCC(O)=O                                                                   
DEC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCCC(=O)O)CCCC(=O)O                                                                 
DEC SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCCC(=O)O)CCCC(=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 
DEC "SYSTEMATIC NAME" ACDLabs              10.04 "decanedioic acid" 
DEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "decanedioic acid" 
# 
