data_U1G # _chem_comp.id U1G _chem_comp.name "1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 222.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1G _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 5RGO _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 U1G N1 N1 N 0 1 N N N 7.940 -2.820 23.778 -0.151 0.738 0.390 N1 U1G 1 U1G C4 C1 C 0 1 N N N 8.706 -2.172 22.711 0.957 1.703 0.391 C4 U1G 2 U1G C5 C2 C 0 1 N N N 7.802 -1.818 21.545 2.025 1.224 -0.599 C5 U1G 3 U1G C6 C3 C 0 1 N N N 7.389 -2.123 24.804 -1.412 1.141 0.138 C6 U1G 4 U1G C7 C4 C 0 1 Y N N 8.233 -1.325 25.661 -2.488 0.152 0.015 C7 U1G 5 U1G C8 C5 C 0 1 Y N N 8.863 -1.610 26.822 -3.780 0.411 -0.344 C8 U1G 6 U1G C10 C6 C 0 1 Y N N 9.290 0.505 26.254 -3.559 -1.763 0.027 C10 U1G 7 U1G N N2 N 0 1 N N N 6.986 -2.955 21.094 2.318 -0.190 -0.326 N U1G 8 U1G C C7 C 0 1 N N N 7.460 -2.568 18.684 4.689 0.420 0.024 C U1G 9 U1G O O1 O 0 1 N N N 5.909 -4.156 19.544 3.822 -1.775 0.060 O U1G 10 U1G C1 C8 C 0 1 N N N 6.734 -3.289 19.810 3.579 -0.595 -0.079 C1 U1G 11 U1G C2 C9 C 0 1 N N N 6.329 -3.687 22.182 1.210 -1.156 -0.327 C2 U1G 12 U1G C3 C10 C 0 1 N N N 7.303 -4.041 23.284 0.141 -0.676 0.663 C3 U1G 13 U1G C9 C11 C 0 1 Y N N 9.552 -0.440 27.219 -4.456 -0.818 -0.333 C9 U1G 14 U1G O1 O2 O 0 1 N N N 6.188 -2.195 25.054 -1.658 2.326 0.013 O1 U1G 15 U1G O2 O3 O 0 1 Y N N 8.479 -0.027 25.299 -2.373 -1.175 0.230 O2 U1G 16 U1G H7 H1 H 0 1 N N N 9.167 -1.253 23.103 0.589 2.683 0.086 H7 U1G 17 U1G H8 H2 H 0 1 N N N 9.493 -2.857 22.363 1.386 1.766 1.391 H8 U1G 18 U1G H9 H3 H 0 1 N N N 7.130 -1.004 21.855 1.654 1.330 -1.618 H9 U1G 19 U1G H10 H4 H 0 1 N N N 8.427 -1.478 20.706 2.932 1.816 -0.474 H10 U1G 20 U1G H11 H5 H 0 1 N N N 8.844 -2.553 27.348 -4.199 1.376 -0.589 H11 U1G 21 U1G H13 H6 H 0 1 N N N 9.670 1.516 26.254 -3.764 -2.818 0.130 H13 U1G 22 U1G H H7 H 0 1 N N N 7.114 -2.958 17.715 4.722 0.821 1.037 H U1G 23 U1G H2 H8 H 0 1 N N N 7.248 -1.490 18.742 5.641 -0.058 -0.209 H2 U1G 24 U1G H1 H9 H 0 1 N N N 8.543 -2.734 18.781 4.507 1.231 -0.682 H1 U1G 25 U1G H3 H10 H 0 1 N N N 5.528 -3.060 22.601 0.780 -1.219 -1.327 H3 U1G 26 U1G H4 H11 H 0 1 N N N 5.895 -4.614 21.778 1.578 -2.136 -0.025 H4 U1G 27 U1G H5 H12 H 0 1 N N N 6.764 -4.533 24.107 0.513 -0.783 1.682 H5 U1G 28 U1G H6 H13 H 0 1 N N N 8.071 -4.723 22.890 -0.766 -1.268 0.538 H6 U1G 29 U1G H12 H14 H 0 1 N N N 10.161 -0.314 28.102 -5.499 -0.979 -0.565 H12 U1G 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 U1G C1 C SING N N 1 U1G C1 O DOUB N N 2 U1G N C1 SING N N 3 U1G C2 N SING N N 4 U1G C3 C2 SING N N 5 U1G N1 C3 SING N N 6 U1G N1 C4 SING N N 7 U1G C4 C5 SING N N 8 U1G C5 N SING N N 9 U1G C6 N1 SING N N 10 U1G O1 C6 DOUB N N 11 U1G C6 C7 SING N N 12 U1G C7 C8 DOUB Y N 13 U1G C9 C8 SING Y N 14 U1G C10 C9 DOUB Y N 15 U1G O2 C10 SING Y N 16 U1G C7 O2 SING Y N 17 U1G C4 H7 SING N N 18 U1G C4 H8 SING N N 19 U1G C5 H9 SING N N 20 U1G C5 H10 SING N N 21 U1G C8 H11 SING N N 22 U1G C10 H13 SING N N 23 U1G C H SING N N 24 U1G C H2 SING N N 25 U1G C H1 SING N N 26 U1G C2 H3 SING N N 27 U1G C2 H4 SING N N 28 U1G C3 H5 SING N N 29 U1G C3 H6 SING N N 30 U1G C9 H12 SING N N 31 # # 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 U1G SMILES ACDLabs 12.01 "N1(CCN(CC1)C(C)=O)C(c2ccco2)=O" U1G InChI InChI 1.03 "InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3" U1G InChIKey InChI 1.03 IVYZJWUTDZYPEB-UHFFFAOYSA-N U1G SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)c2occc2" U1G SMILES CACTVS 3.385 "CC(=O)N1CCN(CC1)C(=O)c2occc2" U1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C(=O)c2ccco2" U1G SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)N1CCN(CC1)C(=O)c2ccco2" # # 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 U1G "SYSTEMATIC NAME" ACDLabs 12.01 "1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one" U1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U1G "Create component" 2020-04-08 RCSB U1G "Initial release" 2020-04-15 RCSB ##