data_9JE
# 
_chem_comp.id                                    9JE 
_chem_comp.name                                  pentane-1,5-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-25 
_chem_comp.pdbx_modified_date                    2017-09-08 
_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                        104.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9JE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5O3M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9JE C02 C1  C 0 1 N N N -8.811 -58.254 -8.938  2.499  -0.486 0.002  C02 9JE 1  
9JE C03 C2  C 0 1 N N N -7.424 -58.097 -8.383  1.249  0.398  -0.001 C03 9JE 2  
9JE C04 C3  C 0 1 N N N -7.489 -58.104 -6.862  0.000  -0.486 0.002  C04 9JE 3  
9JE C05 C4  C 0 1 N N N -6.171 -58.616 -6.296  -1.249 0.398  -0.001 C05 9JE 4  
9JE C06 C5  C 0 1 N N N -5.708 -57.751 -5.113  -2.499 -0.486 0.002  C06 9JE 5  
9JE O01 O1  O 0 1 N N N -8.466 -58.131 -10.322 3.665  0.339  -0.001 O01 9JE 6  
9JE O07 O2  O 0 1 N N N -4.711 -56.842 -5.663  -3.665 0.339  -0.001 O07 9JE 7  
9JE H1  H1  H 0 1 N N N -9.490 -57.457 -8.602  2.499  -1.112 0.894  H1  9JE 8  
9JE H2  H2  H 0 1 N N N -9.250 -59.234 -8.700  2.499  -1.118 -0.886 H2  9JE 9  
9JE H3  H3  H 0 1 N N N -6.793 -58.930 -8.728  1.249  1.030  0.887  H3  9JE 10 
9JE H4  H4  H 0 1 N N N -6.995 -57.145 -8.728  1.249  1.024  -0.893 H4  9JE 11 
9JE H5  H5  H 0 1 N N N -7.671 -57.082 -6.499  0.000  -1.118 -0.886 H5  9JE 12 
9JE H6  H6  H 0 1 N N N -8.308 -58.761 -6.534  0.000  -1.112 0.894  H6  9JE 13 
9JE H7  H7  H 0 1 N N N -6.305 -59.653 -5.953  -1.249 1.030  0.887  H7  9JE 14 
9JE H8  H8  H 0 1 N N N -5.405 -58.587 -7.085  -1.249 1.024  -0.893 H8  9JE 15 
9JE H9  H9  H 0 1 N N N -6.554 -57.186 -4.695  -2.499 -1.118 -0.886 H9  9JE 16 
9JE H10 H10 H 0 1 N N N -5.263 -58.380 -4.328  -2.499 -1.112 0.894  H10 9JE 17 
9JE H11 H11 H 0 1 N N N -9.250 -58.208 -10.852 4.496  -0.155 0.001  H11 9JE 18 
9JE H12 H12 H 0 1 N N N -4.384 -56.276 -4.974  -4.496 -0.155 0.001  H12 9JE 19 
# 
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 
9JE O01 C02 SING N N 1  
9JE C02 C03 SING N N 2  
9JE C03 C04 SING N N 3  
9JE C04 C05 SING N N 4  
9JE C05 C06 SING N N 5  
9JE O07 C06 SING N N 6  
9JE C02 H1  SING N N 7  
9JE C02 H2  SING N N 8  
9JE C03 H3  SING N N 9  
9JE C03 H4  SING N N 10 
9JE C04 H5  SING N N 11 
9JE C04 H6  SING N N 12 
9JE C05 H7  SING N N 13 
9JE C05 H8  SING N N 14 
9JE C06 H9  SING N N 15 
9JE C06 H10 SING N N 16 
9JE O01 H11 SING N N 17 
9JE O07 H12 SING N N 18 
# 
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 
9JE InChI            InChI                1.03  InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2 
9JE InChIKey         InChI                1.03  ALQSHHUCVQOPAS-UHFFFAOYSA-N                 
9JE SMILES_CANONICAL CACTVS               3.385 OCCCCCO                                     
9JE SMILES           CACTVS               3.385 OCCCCCO                                     
9JE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCO)CCO"                                 
9JE SMILES           "OpenEye OEToolkits" 2.0.6 "C(CCO)CCO"                                 
# 
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 
9JE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 pentane-1,5-diol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9JE "Create component" 2017-05-25 EBI  
9JE "Initial release"  2017-09-13 RCSB 
# 
