data_9D2 # _chem_comp.id 9D2 _chem_comp.name "2-ethyl-2-(hydroxymethyl)propane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-09 _chem_comp.pdbx_modified_date 2017-09-15 _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 134.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9D2 _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 5NX7 _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 9D2 C4 C1 C 0 1 N N N -6.538 -32.366 7.493 -1.249 0.050 -0.867 C4 9D2 1 9D2 C5 C2 C 0 1 N N N -4.577 -33.634 8.447 1.249 0.048 -0.867 C5 9D2 2 9D2 C C3 C 0 1 N N N -2.946 -31.177 8.141 0.002 2.523 0.083 C 9D2 3 9D2 O O1 O 0 1 N N N -6.143 -30.441 9.721 -0.002 -2.391 0.010 O 9D2 4 9D2 C1 C4 C 0 1 N N N -4.311 -31.310 7.558 0.001 1.251 0.933 C1 9D2 5 9D2 C2 C5 C 0 1 N N N -5.250 -32.264 8.317 0.000 0.025 0.016 C2 9D2 6 9D2 C3 C6 C 0 1 N N N -5.522 -31.727 9.725 -0.001 -1.247 0.866 C3 9D2 7 9D2 O1 O2 O 0 1 N N N -7.594 -33.061 8.158 -2.416 0.029 -0.042 O1 9D2 8 9D2 O2 O3 O 0 1 N N N -4.193 -34.150 7.181 2.416 0.025 -0.042 O2 9D2 9 9D2 H1 H1 H 0 1 N N N -6.310 -32.896 6.557 -1.248 0.957 -1.472 H1 9D2 10 9D2 H2 H2 H 0 1 N N N -6.884 -31.348 7.263 -1.250 -0.823 -1.519 H2 9D2 11 9D2 H3 H3 H 0 1 N N N -5.282 -34.334 8.919 1.248 -0.825 -1.519 H3 9D2 12 9D2 H4 H4 H 0 1 N N N -3.682 -33.533 9.078 1.250 0.954 -1.472 H4 9D2 13 9D2 H5 H5 H 0 1 N N N -2.353 -30.478 7.532 0.892 2.539 -0.546 H5 9D2 14 9D2 H6 H6 H 0 1 N N N -3.022 -30.793 9.169 -0.887 2.541 -0.546 H6 9D2 15 9D2 H7 H7 H 0 1 N N N -2.455 -32.161 8.152 0.003 3.396 0.736 H7 9D2 16 9D2 H8 H8 H 0 1 N N N -6.289 -30.156 10.616 -0.003 -3.235 0.482 H8 9D2 17 9D2 H9 H9 H 0 1 N N N -4.775 -30.313 7.544 0.891 1.233 1.562 H9 9D2 18 9D2 H10 H10 H 0 1 N N N -4.208 -31.681 6.527 -0.889 1.235 1.562 H10 9D2 19 9D2 H11 H11 H 0 1 N N N -6.183 -32.434 10.248 -0.891 -1.263 1.495 H11 9D2 20 9D2 H12 H12 H 0 1 N N N -4.565 -31.653 10.263 0.889 -1.265 1.495 H12 9D2 21 9D2 H13 H13 H 0 1 N N N -8.359 -33.088 7.596 -3.247 0.043 -0.536 H13 9D2 22 9D2 H14 H14 H 0 1 N N N -3.780 -34.998 7.296 3.247 0.037 -0.536 H14 9D2 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 9D2 O2 C5 SING N N 1 9D2 C4 O1 SING N N 2 9D2 C4 C2 SING N N 3 9D2 C1 C SING N N 4 9D2 C1 C2 SING N N 5 9D2 C2 C5 SING N N 6 9D2 C2 C3 SING N N 7 9D2 O C3 SING N N 8 9D2 C4 H1 SING N N 9 9D2 C4 H2 SING N N 10 9D2 C5 H3 SING N N 11 9D2 C5 H4 SING N N 12 9D2 C H5 SING N N 13 9D2 C H6 SING N N 14 9D2 C H7 SING N N 15 9D2 O H8 SING N N 16 9D2 C1 H9 SING N N 17 9D2 C1 H10 SING N N 18 9D2 C3 H11 SING N N 19 9D2 C3 H12 SING N N 20 9D2 O1 H13 SING N N 21 9D2 O2 H14 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 9D2 InChI InChI 1.03 "InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3" 9D2 InChIKey InChI 1.03 ZJCCRDAZUWHFQH-UHFFFAOYSA-N 9D2 SMILES_CANONICAL CACTVS 3.385 "CCC(CO)(CO)CO" 9D2 SMILES CACTVS 3.385 "CCC(CO)(CO)CO" 9D2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CO)(CO)CO" 9D2 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CO)(CO)CO" # 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 9D2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-ethyl-2-(hydroxymethyl)propane-1,3-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 9D2 "Create component" 2017-05-09 EBI 9D2 "Initial release" 2017-09-20 RCSB #