data_AZ1
# 
_chem_comp.id                                    AZ1 
_chem_comp.name                                  "AZELAIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-07 
_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                        188.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AZ1 
_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        1TUF 
_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 
AZ1 C1  C1  C 0 1 N N N 45.598 29.746 12.034 0.153  0.000  4.978  C1  AZ1 1  
AZ1 C2  C2  C 0 1 N N N 46.950 29.880 12.760 -0.716 0.000  3.747  C2  AZ1 2  
AZ1 C3  C3  C 0 1 N N N 48.484 30.087 12.695 0.167  0.000  2.498  C3  AZ1 3  
AZ1 C4  C4  C 0 1 N N N 49.559 30.168 13.799 -0.716 0.000  1.249  C4  AZ1 4  
AZ1 C5  C5  C 0 1 N N N 50.998 29.633 13.652 0.167  0.000  0.000  C5  AZ1 5  
AZ1 C6  C6  C 0 1 N N N 52.040 30.144 14.670 -0.715 0.000  -1.249 C6  AZ1 6  
AZ1 C7  C7  C 0 1 N N N 53.553 30.394 14.528 0.167  0.000  -2.498 C7  AZ1 7  
AZ1 C8  C8  C 0 1 N N N 54.433 29.784 13.433 -0.715 0.000  -3.747 C8  AZ1 8  
AZ1 C9  C9  C 0 1 N N N 54.585 30.560 12.110 0.154  0.000  -4.978 C9  AZ1 9  
AZ1 O1  O1  O 0 1 N N N 44.446 29.550 12.708 -0.407 0.000  6.197  O1  AZ1 10 
AZ1 O2  O2  O 0 1 N N N 45.559 29.820 10.811 1.357  0.000  4.867  O2  AZ1 11 
AZ1 O3  O3  O 0 1 N N N 54.114 29.995 10.925 1.357  0.000  -4.867 O3  AZ1 12 
AZ1 O4  O4  O 0 1 N N N 55.146 31.677 12.165 -0.407 0.000  -6.197 O4  AZ1 13 
AZ1 H21 1H2 H 0 1 N N N 46.691 30.711 13.456 -1.345 0.890  3.747  H21 AZ1 14 
AZ1 H22 2H2 H 0 1 N N N 46.927 28.931 13.346 -1.345 -0.890 3.747  H22 AZ1 15 
AZ1 H31 1H3 H 0 1 N N N 48.845 29.282 12.012 0.796  -0.890 2.498  H31 AZ1 16 
AZ1 H32 2H3 H 0 1 N N N 48.613 31.027 12.110 0.796  0.890  2.498  H32 AZ1 17 
AZ1 H41 1H4 H 0 1 N N N 49.639 31.239 14.097 -1.345 0.890  1.249  H41 AZ1 18 
AZ1 H42 2H4 H 0 1 N N N 49.126 29.692 14.709 -1.345 -0.890 1.249  H42 AZ1 19 
AZ1 H51 1H5 H 0 1 N N N 50.983 28.518 13.661 0.796  -0.890 0.000  H51 AZ1 20 
AZ1 H52 2H5 H 0 1 N N N 51.363 29.825 12.616 0.796  0.890  0.000  H52 AZ1 21 
AZ1 H61 1H6 H 0 1 N N N 51.625 31.111 15.038 -1.345 0.890  -1.249 H61 AZ1 22 
AZ1 H62 2H6 H 0 1 N N N 51.946 29.454 15.541 -1.345 -0.890 -1.249 H62 AZ1 23 
AZ1 H71 1H7 H 0 1 N N N 53.696 31.498 14.481 0.796  -0.890 -2.498 H71 AZ1 24 
AZ1 H72 2H7 H 0 1 N N N 54.019 30.126 15.505 0.796  0.890  -2.498 H72 AZ1 25 
AZ1 H81 1H8 H 0 1 N N N 55.444 29.574 13.852 -1.345 0.890  -3.747 H81 AZ1 26 
AZ1 H82 2H8 H 0 1 N N N 54.077 28.750 13.211 -1.345 -0.890 -3.747 H82 AZ1 27 
AZ1 HO1 HO1 H 0 1 N N N 43.612 29.467 12.260 0.150  0.000  6.986  HO1 AZ1 28 
AZ1 HO4 HO4 H 0 1 N N N 55.239 32.155 11.349 0.150  0.000  -6.986 HO4 AZ1 29 
# 
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 
AZ1 C1 C2  SING N N 1  
AZ1 C1 O1  SING N N 2  
AZ1 C1 O2  DOUB N N 3  
AZ1 C2 C3  SING N N 4  
AZ1 C2 H21 SING N N 5  
AZ1 C2 H22 SING N N 6  
AZ1 C3 C4  SING N N 7  
AZ1 C3 H31 SING N N 8  
AZ1 C3 H32 SING N N 9  
AZ1 C4 C5  SING N N 10 
AZ1 C4 H41 SING N N 11 
AZ1 C4 H42 SING N N 12 
AZ1 C5 C6  SING N N 13 
AZ1 C5 H51 SING N N 14 
AZ1 C5 H52 SING N N 15 
AZ1 C6 C7  SING N N 16 
AZ1 C6 H61 SING N N 17 
AZ1 C6 H62 SING N N 18 
AZ1 C7 C8  SING N N 19 
AZ1 C7 H71 SING N N 20 
AZ1 C7 H72 SING N N 21 
AZ1 C8 C9  SING N N 22 
AZ1 C8 H81 SING N N 23 
AZ1 C8 H82 SING N N 24 
AZ1 C9 O3  DOUB N N 25 
AZ1 C9 O4  SING N N 26 
AZ1 O1 HO1 SING N N 27 
AZ1 O4 HO4 SING N N 28 
# 
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 
AZ1 SMILES           ACDLabs              10.04 O=C(O)CCCCCCCC(=O)O                                                                
AZ1 InChI            InChI                1.02b InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H 
AZ1 InChIKey         InChI                1.02b BDJRBEYXGGNYIS-QIQUEDJNCR                                                          
AZ1 SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCCCC(O)=O                                                                
AZ1 SMILES           CACTVS               3.341 OC(=O)CCCCCCCC(O)=O                                                                
AZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCCC(=O)O)CCCC(=O)O                                                              
AZ1 SMILES           "OpenEye OEToolkits" 1.5.0 C(CCCC(=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 
AZ1 "SYSTEMATIC NAME" ACDLabs              10.04 "nonanedioic acid" 
AZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "nonanedioic acid" 
# 
