data_DVK # _chem_comp.id DVK _chem_comp.name "2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 N3 O" _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 201.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DVK _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 6FMU _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 DVK C1 C1 C 0 1 N N N 125.877 11.328 72.932 0.727 1.397 -0.208 C1 DVK 1 DVK C10 C2 C 0 1 N N N 128.578 7.328 75.802 -5.159 -0.605 -0.111 C10 DVK 2 DVK C2 C3 C 0 1 N N N 124.933 9.117 72.379 0.072 -0.855 0.388 C2 DVK 3 DVK C3 C4 C 0 1 N N N 124.786 11.945 72.055 2.042 0.863 -0.781 C3 DVK 4 DVK C4 C5 C 0 1 N N N 123.853 9.849 71.590 1.386 -1.389 -0.185 C4 DVK 5 DVK C5 C6 C 0 1 N N N 126.760 9.291 73.878 -1.611 0.869 0.140 C5 DVK 6 DVK C6 C7 C 0 1 N N N 123.576 11.673 69.962 3.724 -0.861 -0.533 C6 DVK 7 DVK C7 C8 C 0 1 N N N 126.412 8.345 75.016 -2.709 -0.129 -0.231 C7 DVK 8 DVK C8 C9 C 0 1 N N N 127.296 7.104 75.014 -4.061 0.394 0.260 C8 DVK 9 DVK C9 C10 C 0 1 N N N 122.357 10.855 69.515 4.822 0.137 -0.162 C9 DVK 10 DVK N1 N1 N 0 1 N N N 125.540 9.972 73.415 -0.313 0.367 -0.332 N1 DVK 11 DVK N2 N2 N 0 1 N N N 124.458 11.016 70.960 2.426 -0.359 -0.061 N2 DVK 12 DVK N3 N3 N 0 1 N N N 129.434 6.133 75.713 -6.457 -0.103 0.360 N3 DVK 13 DVK O1 O1 O 0 1 N N N 121.144 11.308 70.177 4.939 0.210 1.260 O1 DVK 14 DVK H1 H1 H 0 1 N N N 126.805 11.269 72.345 0.865 1.650 0.844 H1 DVK 15 DVK H2 H2 H 0 1 N N N 126.035 11.980 73.804 0.424 2.288 -0.759 H2 DVK 16 DVK H3 H3 H 0 1 N N N 129.115 8.194 75.387 -5.189 -0.727 -1.194 H3 DVK 17 DVK H4 H4 H 0 1 N N N 128.330 7.522 76.856 -4.950 -1.566 0.358 H4 DVK 18 DVK H5 H5 H 0 1 N N N 124.483 8.238 72.864 -0.709 -1.607 0.271 H5 DVK 19 DVK H6 H6 H 0 1 N N N 125.720 8.790 71.683 0.202 -0.628 1.446 H6 DVK 20 DVK H7 H7 H 0 1 N N N 125.146 12.896 71.635 1.911 0.636 -1.839 H7 DVK 21 DVK H8 H8 H 0 1 N N N 123.887 12.130 72.662 2.822 1.615 -0.664 H8 DVK 22 DVK H9 H9 H 0 1 N N N 123.048 10.168 72.269 1.689 -2.280 0.366 H9 DVK 23 DVK H10 H10 H 0 1 N N N 123.440 9.182 70.819 1.248 -1.643 -1.237 H10 DVK 24 DVK H11 H11 H 0 1 N N N 127.198 8.719 73.047 -1.820 1.830 -0.329 H11 DVK 25 DVK H12 H12 H 0 1 N N N 127.485 10.039 74.232 -1.581 0.991 1.222 H12 DVK 26 DVK H13 H13 H 0 1 N N N 124.180 11.895 69.070 3.695 -0.983 -1.615 H13 DVK 27 DVK H14 H14 H 0 1 N N N 123.210 12.613 70.400 3.933 -1.822 -0.064 H14 DVK 28 DVK H15 H15 H 0 1 N N N 126.544 8.874 75.971 -2.739 -0.252 -1.314 H15 DVK 29 DVK H16 H16 H 0 1 N N N 125.362 8.034 74.911 -2.500 -1.091 0.237 H16 DVK 30 DVK H17 H17 H 0 1 N N N 126.740 6.269 75.466 -4.270 1.355 -0.209 H17 DVK 31 DVK H18 H18 H 0 1 N N N 127.555 6.852 73.975 -4.031 0.516 1.343 H18 DVK 32 DVK H19 H19 H 0 1 N N N 122.233 10.962 68.427 5.771 -0.191 -0.588 H19 DVK 33 DVK H20 H20 H 0 1 N N N 122.526 9.796 69.762 4.568 1.121 -0.556 H20 DVK 34 DVK H23 H23 H 0 1 N N N 130.275 6.285 76.232 -6.645 0.817 -0.010 H23 DVK 35 DVK H24 H24 H 0 1 N N N 128.947 5.345 76.091 -7.199 -0.745 0.127 H24 DVK 36 DVK H26 H26 H 0 1 N N N 120.408 10.785 69.882 5.619 0.826 1.568 H26 DVK 37 # 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 DVK C9 C6 SING N N 1 DVK C9 O1 SING N N 2 DVK C6 N2 SING N N 3 DVK N2 C4 SING N N 4 DVK N2 C3 SING N N 5 DVK C4 C2 SING N N 6 DVK C3 C1 SING N N 7 DVK C2 N1 SING N N 8 DVK C1 N1 SING N N 9 DVK N1 C5 SING N N 10 DVK C5 C7 SING N N 11 DVK C8 C7 SING N N 12 DVK C8 C10 SING N N 13 DVK N3 C10 SING N N 14 DVK C1 H1 SING N N 15 DVK C1 H2 SING N N 16 DVK C10 H3 SING N N 17 DVK C10 H4 SING N N 18 DVK C2 H5 SING N N 19 DVK C2 H6 SING N N 20 DVK C3 H7 SING N N 21 DVK C3 H8 SING N N 22 DVK C4 H9 SING N N 23 DVK C4 H10 SING N N 24 DVK C5 H11 SING N N 25 DVK C5 H12 SING N N 26 DVK C6 H13 SING N N 27 DVK C6 H14 SING N N 28 DVK C7 H15 SING N N 29 DVK C7 H16 SING N N 30 DVK C8 H17 SING N N 31 DVK C8 H18 SING N N 32 DVK C9 H19 SING N N 33 DVK C9 H20 SING N N 34 DVK N3 H23 SING N N 35 DVK N3 H24 SING N N 36 DVK O1 H26 SING N N 37 # 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 DVK InChI InChI 1.03 "InChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2" DVK InChIKey InChI 1.03 TUKFFSGMQJSJQQ-UHFFFAOYSA-N DVK SMILES_CANONICAL CACTVS 3.385 "NCCCCN1CCN(CCO)CC1" DVK SMILES CACTVS 3.385 "NCCCCN1CCN(CCO)CC1" DVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1CCCCN)CCO" DVK SMILES "OpenEye OEToolkits" 2.0.6 "C1CN(CCN1CCCCN)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 DVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(4-azanylbutyl)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 DVK "Create component" 2018-02-02 EBI DVK "Initial release" 2018-06-06 RCSB #