data_DVQ # _chem_comp.id DVQ _chem_comp.name "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-02 _chem_comp.pdbx_modified_date 2018-06-01 _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 174.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVQ _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 6FMZ _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 DVQ C05 C1 C 0 1 N N N 123.851 9.468 72.969 0.267 1.336 -0.217 C05 DVQ 1 DVQ C06 C2 C 0 1 N N N 124.767 11.414 73.704 0.743 -0.923 0.510 C06 DVQ 2 DVQ C07 C3 C 0 1 N N N 123.793 10.166 71.634 -0.859 0.811 -1.111 C07 DVQ 3 DVQ C08 C4 C 0 1 N N N 123.950 12.066 72.574 -0.382 -1.448 -0.384 C08 DVQ 4 DVQ C09 C5 C 0 1 N N N 125.656 9.570 74.090 2.438 0.796 0.712 C09 DVQ 5 DVQ C10 C6 C 0 1 N N N 122.973 11.890 70.738 -2.056 -0.133 0.771 C10 DVQ 6 DVQ C11 C7 C 0 1 N N N 125.723 9.092 75.520 3.592 -0.205 0.626 C11 DVQ 7 DVQ C12 C8 C 0 1 N N N 121.750 11.361 69.952 -3.404 0.552 0.536 C12 DVQ 8 DVQ N03 N1 N 0 1 N N N 124.551 10.124 73.857 1.302 0.302 -0.079 N03 DVQ 9 DVQ N04 N2 N 0 1 N N N 123.208 11.273 71.865 -1.418 -0.414 -0.522 N04 DVQ 10 DVQ O01 O1 O 0 1 N N N 126.673 8.115 75.465 4.068 -0.269 -0.720 O01 DVQ 11 DVQ O02 O2 O 0 1 N N N 120.534 11.614 70.561 -4.284 -0.349 -0.141 O02 DVQ 12 DVQ H052 H1 H 0 0 N N N 122.825 9.350 73.348 0.702 2.228 -0.666 H052 DVQ 13 DVQ H051 H2 H 0 0 N N N 124.305 8.476 72.827 -0.134 1.583 0.766 H051 DVQ 14 DVQ H062 H3 H 0 0 N N N 125.835 11.560 73.485 0.348 -0.702 1.502 H062 DVQ 15 DVQ H061 H4 H 0 0 N N N 124.514 11.920 74.648 1.526 -1.678 0.591 H061 DVQ 16 DVQ H072 H5 H 0 0 N N N 123.219 9.569 70.910 -1.641 1.565 -1.191 H072 DVQ 17 DVQ H071 H6 H 0 0 N N N 124.807 10.339 71.244 -0.463 0.590 -2.102 H071 DVQ 18 DVQ H082 H7 H 0 0 N N N 124.658 12.560 71.892 0.019 -1.695 -1.367 H082 DVQ 19 DVQ H081 H8 H 0 0 N N N 123.292 12.821 73.030 -0.817 -2.341 0.066 H081 DVQ 20 DVQ H092 H9 H 0 0 N N N 125.778 8.709 73.416 2.133 0.911 1.752 H092 DVQ 21 DVQ H091 H10 H 0 0 N N N 126.466 10.292 73.913 2.762 1.759 0.319 H091 DVQ 22 DVQ H102 H11 H 0 0 N N N 123.862 11.785 70.099 -1.414 0.523 1.359 H102 DVQ 23 DVQ H101 H12 H 0 0 N N N 122.804 12.954 70.959 -2.213 -1.067 1.310 H101 DVQ 24 DVQ H112 H13 H 0 0 N N N 126.028 9.904 76.196 4.401 0.117 1.282 H112 DVQ 25 DVQ H111 H14 H 0 0 N N N 124.755 8.686 75.848 3.243 -1.190 0.935 H111 DVQ 26 DVQ H121 H15 H 0 0 N N N 121.858 10.272 69.836 -3.840 0.835 1.494 H121 DVQ 27 DVQ H122 H16 H 0 0 N N N 121.745 11.836 68.960 -3.257 1.443 -0.074 H122 DVQ 28 DVQ H011 H19 H 0 0 N N N 126.794 7.742 76.330 4.802 -0.885 -0.849 H011 DVQ 29 DVQ H021 H20 H 0 0 N N N 119.832 11.263 70.026 -5.159 0.019 -0.323 H021 DVQ 30 # 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 DVQ C12 O02 SING N N 1 DVQ C12 C10 SING N N 2 DVQ C10 N04 SING N N 3 DVQ C07 N04 SING N N 4 DVQ C07 C05 SING N N 5 DVQ N04 C08 SING N N 6 DVQ C08 C06 SING N N 7 DVQ C05 N03 SING N N 8 DVQ C06 N03 SING N N 9 DVQ N03 C09 SING N N 10 DVQ C09 C11 SING N N 11 DVQ O01 C11 SING N N 12 DVQ C05 H052 SING N N 13 DVQ C05 H051 SING N N 14 DVQ C06 H062 SING N N 15 DVQ C06 H061 SING N N 16 DVQ C07 H072 SING N N 17 DVQ C07 H071 SING N N 18 DVQ C08 H082 SING N N 19 DVQ C08 H081 SING N N 20 DVQ C09 H092 SING N N 21 DVQ C09 H091 SING N N 22 DVQ C10 H102 SING N N 23 DVQ C10 H101 SING N N 24 DVQ C11 H112 SING N N 25 DVQ C11 H111 SING N N 26 DVQ C12 H121 SING N N 27 DVQ C12 H122 SING N N 28 DVQ O01 H011 SING N N 29 DVQ O02 H021 SING N N 30 # 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 DVQ InChI InChI 1.03 "InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2" DVQ InChIKey InChI 1.03 VARKIGWTYBUWNT-UHFFFAOYSA-N DVQ SMILES_CANONICAL CACTVS 3.385 "OCCN1CCN(CCO)CC1" DVQ SMILES CACTVS 3.385 "OCCN1CCN(CCO)CC1" DVQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1CCO)CCO" DVQ SMILES "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1CCO)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 DVQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(2-hydroxyethyl)piperazin-1-yl]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 DVQ "Create component" 2018-02-02 EBI DVQ "Initial release" 2018-06-06 RCSB #