data_SHV
# 
_chem_comp.id                                    SHV 
_chem_comp.name                                  "HEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-19 
_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                        130.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SHV 
_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        1PO8 
_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 
SHV C1  C1  C 0 1 N N N -0.522 26.584 2.884  -0.074 0.000  -2.733 C1  SHV 1  
SHV O1  O1  O 0 1 N N N -1.584 25.980 3.492  0.543  0.000  -3.925 O1  SHV 2  
SHV O2  O2  O 0 1 N N N 0.229  27.561 3.559  -1.281 0.000  -2.679 O2  SHV 3  
SHV C2  C2  C 0 1 N N N 0.108  26.521 1.528  0.736  0.000  -1.464 C2  SHV 4  
SHV C3  C3  C 0 1 N N N -0.842 27.336 0.677  -0.204 0.000  -0.257 C3  SHV 5  
SHV C4  C4  C 0 1 N N N -0.244 27.444 -0.696 0.619  0.000  1.031  C4  SHV 6  
SHV C5  C5  C 0 1 N N N -0.847 28.183 -1.866 -0.321 0.000  2.238  C5  SHV 7  
SHV C6  C6  C 0 1 N N N -1.741 28.361 -3.074 0.502  0.000  3.527  C6  SHV 8  
SHV C7  C7  C 0 1 N N N -2.906 29.235 -2.662 -0.438 0.000  4.733  C7  SHV 9  
SHV HO1 HO1 H 0 1 N N N -2.091 25.319 3.035  0.022  0.000  -4.740 HO1 SHV 10 
SHV H21 1H2 H 0 1 N N N 1.170  26.856 1.491  1.365  0.890  -1.434 H21 SHV 11 
SHV H22 2H2 H 0 1 N N N 0.303  25.489 1.151  1.365  -0.890 -1.434 H22 SHV 12 
SHV H31 1H3 H 0 1 N N N -1.878 26.924 0.667  -0.832 -0.890 -0.287 H31 SHV 13 
SHV H32 2H3 H 0 1 N N N -1.082 28.328 1.124  -0.832 0.890  -0.287 H32 SHV 14 
SHV H41 1H4 H 0 1 N N N 0.785  27.851 -0.561 1.248  0.890  1.061  H41 SHV 15 
SHV H42 2H4 H 0 1 N N N -0.058 26.400 -1.042 1.248  -0.890 1.061  H42 SHV 16 
SHV H51 1H5 H 0 1 N N N -1.209 29.069 -1.295 -0.950 -0.890 2.208  H51 SHV 17 
SHV H52 2H5 H 0 1 N N N 0.112  28.456 -2.364 -0.950 0.890  2.208  H52 SHV 18 
SHV H61 1H6 H 0 1 N N N -1.195 28.757 -3.961 1.130  0.890  3.557  H61 SHV 19 
SHV H62 2H6 H 0 1 N N N -2.063 27.391 -3.520 1.130  -0.890 3.557  H62 SHV 20 
SHV H71 1H7 H 0 1 N N N -3.564 29.366 -3.552 0.148  0.000  5.652  H71 SHV 21 
SHV H72 2H7 H 0 1 N N N -3.451 28.838 -1.774 -1.067 0.890  4.704  H72 SHV 22 
SHV H73 3H7 H 0 1 N N N -2.583 30.204 -2.215 -1.067 -0.890 4.704  H73 SHV 23 
# 
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 
SHV C1 O1  SING N N 1  
SHV C1 O2  DOUB N N 2  
SHV C1 C2  SING N N 3  
SHV O1 HO1 SING N N 4  
SHV C2 C3  SING N N 5  
SHV C2 H21 SING N N 6  
SHV C2 H22 SING N N 7  
SHV C3 C4  SING N N 8  
SHV C3 H31 SING N N 9  
SHV C3 H32 SING N N 10 
SHV C4 C5  SING N N 11 
SHV C4 H41 SING N N 12 
SHV C4 H42 SING N N 13 
SHV C5 C6  SING N N 14 
SHV C5 H51 SING N N 15 
SHV C5 H52 SING N N 16 
SHV C6 C7  SING N N 17 
SHV C6 H61 SING N N 18 
SHV C6 H62 SING N N 19 
SHV C7 H71 SING N N 20 
SHV C7 H72 SING N N 21 
SHV C7 H73 SING N N 22 
# 
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 
SHV SMILES           ACDLabs              10.04 O=C(O)CCCCCC                                                
SHV InChI            InChI                1.02b InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H 
SHV InChIKey         InChI                1.02b MNWFXJYAOYHMED-FZOZFQFYCU                                   
SHV SMILES_CANONICAL CACTVS               3.341 CCCCCCC(O)=O                                                
SHV SMILES           CACTVS               3.341 CCCCCCC(O)=O                                                
SHV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC(=O)O                                                
SHV SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC(=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 
SHV "SYSTEMATIC NAME" ACDLabs              10.04 "heptanoic acid" 
SHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "heptanoic acid" 
# 
