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 #