data_ZLW # _chem_comp.id ZLW _chem_comp.name "N-(2-aminoethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-03-14 _chem_comp.pdbx_modified_date 2023-03-24 _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 266.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZLW _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 7FVB _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 ZLW N1 N1 N 0 1 N N N -14.929 20.458 26.212 6.549 1.844 -0.196 N1 ZLW 1 ZLW N3 N2 N 0 1 N N N -17.737 15.649 26.527 1.197 -0.923 0.406 N3 ZLW 2 ZLW C4 C1 C 0 1 N N N -18.715 15.071 27.451 0.446 0.311 0.673 C4 ZLW 3 ZLW C5 C2 C 0 1 N N N -18.801 13.564 27.289 -0.693 0.422 -0.347 C5 ZLW 4 ZLW C6 C3 C 0 1 N N N -17.988 13.744 25.021 -0.668 -2.090 -0.649 C6 ZLW 5 ZLW C7 C4 C 0 1 N N N -17.959 15.252 25.138 0.472 -2.201 0.372 C7 ZLW 6 ZLW C8 C5 C 0 1 N N N -20.136 12.635 25.350 -2.750 -0.894 -0.171 C8 ZLW 7 ZLW C10 C6 C 0 1 Y N N -22.529 11.823 25.665 -4.824 0.462 0.305 C10 ZLW 8 ZLW C1 C7 C 0 1 N N N -15.763 19.257 26.296 5.086 1.802 -0.074 C1 ZLW 9 ZLW C11 C8 C 0 1 Y N N -23.523 12.093 26.635 -5.134 1.831 0.295 C11 ZLW 10 ZLW C12 C9 C 0 1 Y N N -22.946 12.947 27.546 -4.010 2.490 -0.064 C12 ZLW 11 ZLW C2 C10 C 0 1 N N N -14.958 17.985 26.254 4.622 0.345 -0.007 C2 ZLW 12 ZLW C3 C11 C 0 1 N N N -16.757 16.495 26.938 2.527 -0.884 0.190 C3 ZLW 13 ZLW C9 C12 C 0 1 Y N N -21.427 12.533 26.014 -3.510 0.354 -0.048 C9 ZLW 14 ZLW N2 N3 N 0 1 N N N -15.818 16.822 26.077 3.163 0.303 0.114 N2 ZLW 15 ZLW N4 N4 N 0 1 N N N -19.054 13.235 25.882 -1.419 -0.855 -0.381 N4 ZLW 16 ZLW O1 O1 O 0 1 N N N -16.757 16.965 28.082 3.154 -1.918 0.064 O1 ZLW 17 ZLW O2 O2 O 0 1 N N N -20.061 12.183 24.208 -3.321 -1.965 -0.082 O2 ZLW 18 ZLW O3 O3 O 0 1 Y N N -21.660 13.219 27.181 -3.035 1.597 -0.273 O3 ZLW 19 ZLW H19 H1 H 0 1 N N N -15.510 21.271 26.244 6.861 1.314 -0.996 H19 ZLW 20 ZLW H1 H2 H 0 1 N N N -14.290 20.475 26.981 6.880 2.796 -0.242 H1 ZLW 21 ZLW H8 H4 H 0 1 N N N -18.415 15.304 28.483 0.033 0.277 1.681 H8 ZLW 22 ZLW H9 H5 H 0 1 N N N -19.703 15.510 27.249 1.109 1.171 0.576 H9 ZLW 23 ZLW H11 H6 H 0 1 N N N -17.853 13.107 27.607 -1.373 1.221 -0.051 H11 ZLW 24 ZLW H10 H7 H 0 1 N N N -19.622 13.175 27.909 -0.282 0.636 -1.333 H10 ZLW 25 ZLW H12 H8 H 0 1 N N N -17.021 13.328 25.341 -0.254 -2.055 -1.657 H12 ZLW 26 ZLW H13 H9 H 0 1 N N N -18.184 13.456 23.978 -1.329 -2.951 -0.554 H13 ZLW 27 ZLW H15 H10 H 0 1 N N N -17.146 15.649 24.513 1.151 -3.000 0.076 H15 ZLW 28 ZLW H14 H11 H 0 1 N N N -18.920 15.661 24.793 0.060 -2.414 1.358 H14 ZLW 29 ZLW H16 H12 H 0 1 N N N -22.629 11.174 24.808 -5.495 -0.348 0.548 H16 ZLW 30 ZLW H3 H13 H 0 1 N N N -16.327 19.286 27.240 4.781 2.322 0.834 H3 ZLW 31 ZLW H4 H14 H 0 1 N N N -16.465 19.257 25.450 4.635 2.287 -0.940 H4 ZLW 32 ZLW H17 H15 H 0 1 N N N -24.531 11.707 26.656 -6.090 2.275 0.530 H17 ZLW 33 ZLW H18 H16 H 0 1 N N N -23.439 13.344 28.421 -3.914 3.562 -0.165 H18 ZLW 34 ZLW H6 H17 H 0 1 N N N -14.248 18.037 25.415 4.926 -0.175 -0.915 H6 ZLW 35 ZLW H5 H18 H 0 1 N N N -14.403 17.880 27.198 5.073 -0.140 0.858 H5 ZLW 36 ZLW H7 H19 H 0 1 N N N -15.689 16.249 25.268 2.654 1.128 0.140 H7 ZLW 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 ZLW N1 C1 SING N N 1 ZLW C1 C2 SING N N 2 ZLW C2 N2 SING N N 3 ZLW N2 C3 SING N N 4 ZLW C3 O1 DOUB N N 5 ZLW C3 N3 SING N N 6 ZLW N3 C4 SING N N 7 ZLW C4 C5 SING N N 8 ZLW C5 N4 SING N N 9 ZLW N4 C6 SING N N 10 ZLW C6 C7 SING N N 11 ZLW N4 C8 SING N N 12 ZLW C8 O2 DOUB N N 13 ZLW C8 C9 SING N N 14 ZLW C9 C10 DOUB Y N 15 ZLW C10 C11 SING Y N 16 ZLW C11 C12 DOUB Y N 17 ZLW C12 O3 SING Y N 18 ZLW N3 C7 SING N N 19 ZLW C9 O3 SING Y N 20 ZLW N1 H19 SING N N 21 ZLW N1 H1 SING N N 22 ZLW C4 H8 SING N N 23 ZLW C4 H9 SING N N 24 ZLW C5 H11 SING N N 25 ZLW C5 H10 SING N N 26 ZLW C6 H12 SING N N 27 ZLW C6 H13 SING N N 28 ZLW C7 H15 SING N N 29 ZLW C7 H14 SING N N 30 ZLW C10 H16 SING N N 31 ZLW C1 H3 SING N N 32 ZLW C1 H4 SING N N 33 ZLW C11 H17 SING N N 34 ZLW C12 H18 SING N N 35 ZLW C2 H6 SING N N 36 ZLW C2 H5 SING N N 37 ZLW N2 H7 SING N N 38 # 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 ZLW SMILES ACDLabs 12.01 "O=C(N1CCN(CC1)C(=O)NCCN)c1ccco1" ZLW InChI InChI 1.06 "InChI=1S/C12H18N4O3/c13-3-4-14-12(18)16-7-5-15(6-8-16)11(17)10-2-1-9-19-10/h1-2,9H,3-8,13H2,(H,14,18)" ZLW InChIKey InChI 1.06 NGTIGXKIESWBCE-UHFFFAOYSA-N ZLW SMILES_CANONICAL CACTVS 3.385 "NCCNC(=O)N1CCN(CC1)C(=O)c2occc2" ZLW SMILES CACTVS 3.385 "NCCNC(=O)N1CCN(CC1)C(=O)c2occc2" ZLW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCCN" ZLW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCCN" # 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 ZLW "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-aminoethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide" ZLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-azanylethyl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZLW "Create component" 2023-03-14 RCSB ZLW "Initial release" 2023-03-29 RCSB #