data_OCT
# 
_chem_comp.id                                    OCT 
_chem_comp.name                                  N-OCTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18" 
_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                        114.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OCT 
_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        1APM 
_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 
OCT C1  C1  C 0 1 N N N -1.335  -8.264  -9.894  -0.277 0.000  4.385  C1  OCT 1  
OCT C2  C2  C 0 1 N N N -2.610  -8.301  -9.016  0.558  0.000  3.104  C2  OCT 2  
OCT C3  C3  C 0 1 N N N -3.735  -9.205  -9.576  -0.371 0.000  1.889  C3  OCT 3  
OCT C4  C4  C 0 1 N N N -5.154  -8.885  -9.028  0.464  0.000  0.607  C4  OCT 4  
OCT C5  C5  C 0 1 N N N -6.170  -10.059 -9.126  -0.464 0.000  -0.607 C5  OCT 5  
OCT C6  C6  C 0 1 N N N -7.572  -9.690  -9.682  0.371  0.000  -1.889 C6  OCT 6  
OCT C7  C7  C 0 1 N N N -8.756  -10.139 -8.774  -0.558 0.000  -3.104 C7  OCT 7  
OCT C8  C8  C 0 1 N N N -10.122 -9.522  -9.172  0.277  0.000  -4.385 C8  OCT 8  
OCT H11 1H1 H 0 1 N N N -0.524  -7.612  -9.490  -0.906 -0.890 4.409  H11 OCT 9  
OCT H12 2H1 H 0 1 N N N -0.954  -9.296  -10.074 0.385  0.000  5.251  H12 OCT 10 
OCT H13 3H1 H 0 1 N N N -1.588  -7.971  -10.939 -0.906 0.890  4.409  H13 OCT 11 
OCT H21 1H2 H 0 1 N N N -2.356  -8.594  -7.970  1.187  0.890  3.080  H21 OCT 12 
OCT H22 2H2 H 0 1 N N N -2.990  -7.268  -8.835  1.187  -0.890 3.080  H22 OCT 13 
OCT H31 1H3 H 0 1 N N N -3.734  -9.178  -10.690 -0.999 -0.890 1.912  H31 OCT 14 
OCT H32 2H3 H 0 1 N N N -3.488  -10.279 -9.409  -0.999 0.890  1.912  H32 OCT 15 
OCT H41 1H4 H 0 1 N N N -5.088  -8.516  -7.977  1.093  0.890  0.583  H41 OCT 16 
OCT H42 2H4 H 0 1 N N N -5.564  -7.975  -9.525  1.093  -0.890 0.583  H42 OCT 17 
OCT H51 1H5 H 0 1 N N N -5.731  -10.893 -9.722  -1.093 -0.890 -0.583 H51 OCT 18 
OCT H52 2H5 H 0 1 N N N -6.273  -10.557 -8.133  -1.093 0.890  -0.583 H52 OCT 19 
OCT H61 1H6 H 0 1 N N N -7.633  -8.596  -9.891  0.999  0.890  -1.912 H61 OCT 20 
OCT H62 2H6 H 0 1 N N N -7.699  -10.088 -10.715 0.999  -0.890 -1.912 H62 OCT 21 
OCT H71 1H7 H 0 1 N N N -8.823  -11.251 -8.739  -1.187 -0.890 -3.080 H71 OCT 22 
OCT H72 2H7 H 0 1 N N N -8.529  -9.930  -7.702  -1.187 0.890  -3.080 H72 OCT 23 
OCT H81 1H8 H 0 1 N N N -10.969 -9.843  -8.522  -0.385 0.000  -5.251 H81 OCT 24 
OCT H82 2H8 H 0 1 N N N -10.054 -8.409  -9.206  0.906  0.890  -4.409 H82 OCT 25 
OCT H83 3H8 H 0 1 N N N -10.348 -9.730  -10.243 0.906  -0.890 -4.409 H83 OCT 26 
# 
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 
OCT C1 C2  SING N N 1  
OCT C1 H11 SING N N 2  
OCT C1 H12 SING N N 3  
OCT C1 H13 SING N N 4  
OCT C2 C3  SING N N 5  
OCT C2 H21 SING N N 6  
OCT C2 H22 SING N N 7  
OCT C3 C4  SING N N 8  
OCT C3 H31 SING N N 9  
OCT C3 H32 SING N N 10 
OCT C4 C5  SING N N 11 
OCT C4 H41 SING N N 12 
OCT C4 H42 SING N N 13 
OCT C5 C6  SING N N 14 
OCT C5 H51 SING N N 15 
OCT C5 H52 SING N N 16 
OCT C6 C7  SING N N 17 
OCT C6 H61 SING N N 18 
OCT C6 H62 SING N N 19 
OCT C7 C8  SING N N 20 
OCT C7 H71 SING N N 21 
OCT C7 H72 SING N N 22 
OCT C8 H81 SING N N 23 
OCT C8 H82 SING N N 24 
OCT C8 H83 SING N N 25 
# 
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 
OCT SMILES           ACDLabs              10.04 CCCCCCCC                                    
OCT InChI            InChI                1.02b InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 
OCT InChIKey         InChI                1.02b TVMXDCGIABBOFY-UHFFFAOYAY                   
OCT SMILES_CANONICAL CACTVS               3.341 CCCCCCCC                                    
OCT SMILES           CACTVS               3.341 CCCCCCCC                                    
OCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC                                    
OCT SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC                                    
# 
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 
OCT "SYSTEMATIC NAME" ACDLabs              10.04 octane 
OCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 octane 
# 
