data_HEX
# 
_chem_comp.id                                    HEX 
_chem_comp.name                                  HEXANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14" 
_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                    2011-06-04 
_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                        86.175 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HEX 
_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        1GHB 
_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 
HEX C1  C1  C 0 1 N N N 53.583 93.160 61.294 -0.228 0.000  3.145  C1  HEX 1  
HEX C2  C2  C 0 1 N N N 52.703 92.041 61.839 0.567  0.000  1.839  C2  HEX 2  
HEX C3  C3  C 0 1 N N N 53.444 91.230 62.905 -0.398 0.000  0.653  C3  HEX 3  
HEX C4  C4  C 0 1 N N N 52.756 89.905 63.171 0.398  0.000  -0.653 C4  HEX 4  
HEX C5  C5  C 0 1 N N N 53.601 88.998 64.054 -0.567 0.000  -1.839 C5  HEX 5  
HEX C6  C6  C 0 1 N N N 52.878 87.690 64.336 0.228  0.000  -3.145 C6  HEX 6  
HEX H11 1H1 H 0 1 N N N 53.043 93.750 60.517 -0.856 -0.890 3.188  H11 HEX 7  
HEX H12 2H1 H 0 1 N N N 53.971 93.812 62.110 0.459  0.000  3.991  H12 HEX 8  
HEX H13 3H1 H 0 1 N N N 54.555 92.769 60.911 -0.856 0.890  3.188  H13 HEX 9  
HEX H21 1H2 H 0 1 N N N 51.731 92.431 62.221 1.195  0.890  1.796  H21 HEX 10 
HEX H22 2H2 H 0 1 N N N 52.314 91.388 61.022 1.195  -0.890 1.796  H22 HEX 11 
HEX H31 1H3 H 0 1 N N N 54.516 91.086 62.636 -1.026 -0.890 0.695  H31 HEX 12 
HEX H32 2H3 H 0 1 N N N 53.578 91.816 63.844 -1.026 0.890  0.695  H32 HEX 13 
HEX H41 1H4 H 0 1 N N N 51.737 90.054 63.599 1.026  0.890  -0.695 H41 HEX 14 
HEX H42 2H4 H 0 1 N N N 52.472 89.396 62.220 1.026  -0.890 -0.695 H42 HEX 15 
HEX H51 1H5 H 0 1 N N N 54.612 88.824 63.618 -1.195 -0.890 -1.796 H51 HEX 16 
HEX H52 2H5 H 0 1 N N N 53.909 89.509 64.995 -1.195 0.890  -1.796 H52 HEX 17 
HEX H61 1H6 H 0 1 N N N 53.497 87.025 64.982 -0.459 0.000  -3.991 H61 HEX 18 
HEX H62 2H6 H 0 1 N N N 51.866 87.863 64.772 0.856  0.890  -3.188 H62 HEX 19 
HEX H63 3H6 H 0 1 N N N 52.570 87.178 63.394 0.856  -0.890 -3.188 H63 HEX 20 
# 
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 
HEX C1 C2  SING N N 1  
HEX C1 H11 SING N N 2  
HEX C1 H12 SING N N 3  
HEX C1 H13 SING N N 4  
HEX C2 C3  SING N N 5  
HEX C2 H21 SING N N 6  
HEX C2 H22 SING N N 7  
HEX C3 C4  SING N N 8  
HEX C3 H31 SING N N 9  
HEX C3 H32 SING N N 10 
HEX C4 C5  SING N N 11 
HEX C4 H41 SING N N 12 
HEX C4 H42 SING N N 13 
HEX C5 C6  SING N N 14 
HEX C5 H51 SING N N 15 
HEX C5 H52 SING N N 16 
HEX C6 H61 SING N N 17 
HEX C6 H62 SING N N 18 
HEX C6 H63 SING N N 19 
# 
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 
HEX SMILES           ACDLabs              10.04 CCCCCC                                   
HEX SMILES_CANONICAL CACTVS               3.341 CCCCCC                                   
HEX SMILES           CACTVS               3.341 CCCCCC                                   
HEX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC                                   
HEX SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCC                                   
HEX InChI            InChI                1.03  InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 
HEX InChIKey         InChI                1.03  VLKZOEOYAKHREP-UHFFFAOYSA-N              
# 
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 
HEX "SYSTEMATIC NAME" ACDLabs              10.04 hexane 
HEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HEX "Create component"  1999-07-08 RCSB 
HEX "Modify descriptor" 2011-06-04 RCSB 
# 
