data_60A # _chem_comp.id 60A _chem_comp.name "2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-07 _chem_comp.pdbx_modified_date 2016-03-11 _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 150.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60A _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 5FDQ _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 60A C8 C1 C 0 1 N N N 18.882 13.474 68.969 3.386 -0.025 -0.777 C8 60A 1 60A C7 C2 C 0 1 N N N 20.085 14.181 69.514 2.448 -0.896 0.061 C7 60A 2 60A C1 C3 C 0 1 N N R 21.538 17.343 68.636 -1.181 -0.368 0.736 C1 60A 3 60A O5 O1 O 0 1 N N N 20.448 15.228 68.646 1.137 -0.326 0.055 O5 60A 4 60A C6 C4 C 0 1 N N N 23.861 17.085 68.065 -3.082 -0.424 -0.723 C6 60A 5 60A O4 O2 O 0 1 N N N 22.584 16.534 68.155 -1.657 -0.400 -0.611 O4 60A 6 60A C3 C5 C 0 1 N N N 20.781 16.333 69.447 0.178 -1.066 0.813 C3 60A 7 60A C2 C6 C 0 1 N N N 21.884 18.548 69.504 -1.034 1.086 1.191 C2 60A 8 60A O9 O3 O 0 1 N N N 23.964 17.797 66.910 -3.605 0.874 -0.436 O9 60A 9 60A O10 O4 O 0 1 N N N 18.940 13.509 67.555 3.528 1.255 -0.158 O10 60A 10 60A H1 H1 H 0 1 N N N 17.968 13.978 69.315 4.363 -0.505 -0.846 H1 60A 11 60A H2 H2 H 0 1 N N N 18.878 12.430 69.314 2.971 0.099 -1.777 H2 60A 12 60A H3 H3 H 0 1 N N N 20.920 13.470 69.600 2.409 -1.900 -0.362 H3 60A 13 60A H4 H4 H 0 1 N N N 19.850 14.593 70.507 2.817 -0.947 1.085 H4 60A 14 60A H5 H5 H 0 1 N N N 20.904 17.680 67.803 -1.891 -0.882 1.385 H5 60A 15 60A H6 H6 H 0 1 N N N 24.610 16.279 68.068 -3.361 -0.713 -1.736 H6 60A 16 60A H7 H7 H 0 1 N N N 24.035 17.750 68.923 -3.490 -1.145 -0.014 H7 60A 17 60A H8 H8 H 0 1 N N N 21.406 15.998 70.288 0.501 -1.120 1.853 H8 60A 18 60A H9 H9 H 0 1 N N N 19.860 16.793 69.835 0.093 -2.073 0.406 H9 60A 19 60A H10 H10 H 0 1 N N N 20.960 19.069 69.794 -0.325 1.599 0.542 H10 60A 20 60A H11 H11 H 0 1 N N N 22.413 18.209 70.407 -2.003 1.583 1.136 H11 60A 21 60A H12 H12 H 0 1 N N N 22.530 19.235 68.937 -0.671 1.110 2.218 H12 60A 22 60A H13 H13 H 0 1 N N N 24.834 18.174 66.846 -4.569 0.931 -0.494 H13 60A 23 60A H14 H14 H 0 1 N N N 18.182 13.063 67.195 4.111 1.861 -0.636 H14 60A 24 # 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 60A O9 C6 SING N N 1 60A O10 C8 SING N N 2 60A C6 O4 SING N N 3 60A O4 C1 SING N N 4 60A C1 C3 SING N N 5 60A C1 C2 SING N N 6 60A O5 C3 SING N N 7 60A O5 C7 SING N N 8 60A C8 C7 SING N N 9 60A C8 H1 SING N N 10 60A C8 H2 SING N N 11 60A C7 H3 SING N N 12 60A C7 H4 SING N N 13 60A C1 H5 SING N N 14 60A C6 H6 SING N N 15 60A C6 H7 SING N N 16 60A C3 H8 SING N N 17 60A C3 H9 SING N N 18 60A C2 H10 SING N N 19 60A C2 H11 SING N N 20 60A C2 H12 SING N N 21 60A O9 H13 SING N N 22 60A O10 H14 SING N N 23 # 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 60A InChI InChI 1.03 "InChI=1S/C6H14O4/c1-6(10-5-8)4-9-3-2-7/h6-8H,2-5H2,1H3/t6-/m1/s1" 60A InChIKey InChI 1.03 DTSSVYVAVAHLGJ-ZCFIWIBFSA-N 60A SMILES_CANONICAL CACTVS 3.385 "C[C@H](COCCO)OCO" 60A SMILES CACTVS 3.385 "C[CH](COCCO)OCO" 60A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H](COCCO)OCO" 60A SMILES "OpenEye OEToolkits" 2.0.4 "CC(COCCO)OCO" # 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 60A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(2~{R})-2-(hydroxymethyloxy)propoxy]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 60A "Create component" 2016-01-07 RCSB 60A "Initial release" 2016-03-16 RCSB #