data_220
# 
_chem_comp.id                                    220 
_chem_comp.name                                  UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-09-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        264.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     220 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
220 O1   O1   O 0 1 N N N ?      ?       ?      4.761  2.269  -1.384 O1   220 1  
220 C1   C1   C 0 1 N N N ?      ?       ?      5.001  2.027  -0.206 C1   220 2  
220 C2   C2   C 0 1 N N N ?      ?       ?      4.112  1.216  0.708  C2   220 3  
220 C3   C3   C 0 1 N N N ?      ?       ?      2.887  0.622  0.018  C3   220 4  
220 C4   C4   C 0 1 N N N ?      ?       ?      2.002  -0.179 0.982  C4   220 5  
220 C5   C5   C 0 1 N N N ?      ?       ?      0.804  -0.744 0.267  C5   220 6  
220 C6   C6   C 0 1 N N N 4.005  -19.751 18.563 0.481  -2.043 0.132  C6   220 7  
220 C7   C7   C 0 1 N N N 4.797  -19.153 19.726 1.214  -3.228 0.706  C7   220 8  
220 C8   C8   C 0 1 N N N 5.926  -18.347 19.108 2.313  -3.775 -0.214 C8   220 9  
220 C9   C9   C 0 1 N N N 7.240  -18.384 19.873 3.044  -4.945 0.387  C9   220 10 
220 C10  C10  C 0 1 N N N 8.345  -19.306 19.370 4.371  -5.063 0.567  C10  220 11 
220 C11  C11  C 0 1 N N N 8.856  -20.311 20.373 5.424  -4.031 0.256  C11  220 12 
220 C12  C12  C 0 1 N N N 9.141  -19.767 21.753 5.731  -3.114 1.438  C12  220 13 
220 C13  C13  C 0 1 N N N 9.081  -20.850 22.830 6.803  -2.111 1.096  C13  220 14 
220 O2   O2   O 0 1 N N N 8.667  -20.088 23.985 7.350  -2.057 -0.001 O2   220 15 
220 C14  C14  C 0 1 N N N 9.589  -18.521 18.903 4.819  -6.339 1.193  C14  220 16 
220 O3   O3   O 0 1 N N N ?      ?       ?      5.994  -6.596 1.426  O3   220 17 
220 C15  C15  C 0 1 N N N 2.499  -19.838 18.803 -0.769 -2.313 -0.635 C15  220 18 
220 O4   O4   O 0 1 N N N 1.885  -19.893 17.495 -1.195 -3.442 -0.846 O4   220 19 
220 H1   H1   H 0 1 N N N ?      ?       ?      5.933  2.391  0.259  H1   220 20 
220 H21  1H2  H 0 1 N N N ?      ?       ?      3.815  1.854  1.547  H21  220 21 
220 H22  2H2  H 0 1 N N N ?      ?       ?      4.732  0.406  1.109  H22  220 22 
220 H31  1H3  H 0 1 N N N ?      ?       ?      3.232  -0.038 -0.787 H31  220 23 
220 H32  2H3  H 0 1 N N N ?      ?       ?      2.299  1.418  -0.457 H32  220 24 
220 H41  1H4  H 0 1 N N N ?      ?       ?      1.642  0.469  1.788  H41  220 25 
220 H42  2H4  H 0 1 N N N ?      ?       ?      2.604  -0.963 1.450  H42  220 26 
220 H5   H5   H 0 1 N N N ?      ?       ?      0.156  0.012  -0.174 H5   220 27 
220 H71  1H7  H 0 1 N N N 4.152  -18.506 20.338 0.487  -4.030 0.895  H71  220 28 
220 H72  2H7  H 0 1 N N N 5.187  -19.941 20.387 1.632  -2.997 1.692  H72  220 29 
220 H81  1H8  H 0 1 N N N 6.114  -18.753 18.103 2.993  -2.972 -0.513 H81  220 30 
220 H82  2H8  H 0 1 N N N 5.595  -17.298 19.112 1.844  -4.125 -1.142 H82  220 31 
220 H9   H9   H 0 1 N N N 7.387  -17.772 20.751 2.391  -5.766 0.681  H9   220 32 
220 H111 1H11 H 0 0 N N N 8.089  -21.093 20.478 5.079  -3.419 -0.588 H111 220 33 
220 H112 2H11 H 0 0 N N N 9.819  -20.670 19.982 6.347  -4.505 -0.095 H112 220 34 
220 H121 1H12 H 0 0 N N N 10.150 -19.329 21.754 4.833  -2.545 1.705  H121 220 35 
220 H122 2H12 H 0 0 N N N 8.370  -19.017 21.986 6.040  -3.681 2.322  H122 220 36 
220 H13  H13  H 0 1 N N N 9.292  -21.906 22.749 7.101  -1.430 1.911  H13  220 37 
220 H14  H14  H 0 1 N N N 10.609 -18.654 19.231 4.023  -7.060 1.448  H14  220 38 
220 H15  H15  H 0 1 N N N 1.994  -19.855 19.758 -1.305 -1.427 -1.016 H15  220 39 
# 
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 
220 O1  C1   DOUB N N 1  
220 C1  C2   SING N N 2  
220 C1  H1   SING N N 3  
220 C2  C3   SING N N 4  
220 C2  H21  SING N N 5  
220 C2  H22  SING N N 6  
220 C3  C4   SING N N 7  
220 C3  H31  SING N N 8  
220 C3  H32  SING N N 9  
220 C4  C5   SING N N 10 
220 C4  H41  SING N N 11 
220 C4  H42  SING N N 12 
220 C5  C6   DOUB N N 13 
220 C5  H5   SING N N 14 
220 C6  C7   SING N N 15 
220 C6  C15  SING N N 16 
220 C7  C8   SING N N 17 
220 C7  H71  SING N N 18 
220 C7  H72  SING N N 19 
220 C8  C9   SING N N 20 
220 C8  H81  SING N N 21 
220 C8  H82  SING N N 22 
220 C9  C10  DOUB N N 23 
220 C9  H9   SING N N 24 
220 C10 C11  SING N N 25 
220 C10 C14  SING N N 26 
220 C11 C12  SING N N 27 
220 C11 H111 SING N N 28 
220 C11 H112 SING N N 29 
220 C12 C13  SING N N 30 
220 C12 H121 SING N N 31 
220 C12 H122 SING N N 32 
220 C13 O2   DOUB N N 33 
220 C13 H13  SING N N 34 
220 C14 O3   DOUB N N 35 
220 C14 H14  SING N N 36 
220 C15 O4   DOUB N N 37 
220 C15 H15  SING N N 38 
# 
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 
220 SMILES           ACDLabs              10.04 O=C\C(=C/CCCC=O)CC\C=C(\C=O)CCC=O                                                       
220 InChI            InChI                1.02b InChI=1/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2 
220 InChIKey         InChI                1.02b WRPMDTWVLJJHMV-UHFFFAOYAX                                                               
220 SMILES_CANONICAL CACTVS               3.341 O=CCCCC=C(CC\C=C(\CCC=O)C=O)C=O                                                         
220 SMILES           CACTVS               3.341 O=CCCCC=C(CCC=C(CCC=O)C=O)C=O                                                           
220 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CC=C(CCC=C(CCC=O)C=O)C=O)CC=O                                                         
220 SMILES           "OpenEye OEToolkits" 1.5.0 C(CC=C(CCC=C(CCC=O)C=O)C=O)CC=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 
220 "SYSTEMATIC NAME" ACDLabs              10.04 (3E)-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde 
220 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 undeca-3,7-diene-1,3,7,11-tetracarbaldehyde      
# 
