data_K2M # _chem_comp.id K2M _chem_comp.name "4-(furan-2-carbonyl)piperazine-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 223.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K2M _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 5QJW _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 K2M N1 N1 N 0 1 N N N -19.442 -17.422 -5.092 -2.306 0.180 0.313 N1 K2M 1 K2M C4 C1 C 0 1 N N N -18.708 -16.516 -6.017 -1.205 1.152 0.280 C4 K2M 2 K2M C5 C2 C 0 1 N N N -17.729 -14.165 -3.015 1.434 -1.143 -0.107 C5 K2M 3 K2M C6 C3 C 0 1 Y N N -16.562 -13.359 -3.401 2.500 -0.142 -0.005 C6 K2M 4 K2M C7 C4 C 0 1 Y N N -15.525 -13.482 -4.305 3.836 -0.402 0.112 C7 K2M 5 K2M C8 C5 C 0 1 Y N N -14.691 -12.326 -4.091 4.484 0.841 0.179 C8 K2M 6 K2M N N2 N 0 1 N N N -20.006 -18.821 -6.988 -4.553 -0.353 -0.030 N K2M 7 K2M C C6 C 0 1 N N N -19.970 -18.702 -5.614 -3.570 0.566 0.047 C K2M 8 K2M O O1 O 0 1 N N N -20.364 -19.636 -4.883 -3.823 1.743 -0.125 O K2M 9 K2M C1 C7 C 0 1 N N N -20.339 -16.639 -4.291 -2.005 -1.222 0.636 C1 K2M 10 K2M C2 C8 C 0 1 N N N -19.537 -15.802 -3.315 -0.932 -1.729 -0.336 C2 K2M 11 K2M C3 C9 C 0 1 N N N -17.859 -15.432 -5.274 -0.132 0.645 -0.692 C3 K2M 12 K2M C9 C10 C 0 1 Y N N -15.259 -11.610 -3.124 3.528 1.793 0.100 C9 K2M 13 K2M N2 N3 N 0 1 N N N -18.379 -15.040 -3.901 0.169 -0.756 -0.369 N2 K2M 14 K2M O1 O2 O 0 1 N N N -18.151 -14.048 -1.859 1.690 -2.323 0.044 O1 K2M 15 K2M O2 O3 O 0 1 Y N N -16.408 -12.219 -2.676 2.335 1.197 -0.016 O2 K2M 16 K2M H1 H1 H 0 1 N N N -19.440 -16.006 -6.661 -1.579 2.118 -0.059 H1 K2M 17 K2M H2 H2 H 0 1 N N N -18.033 -17.123 -6.638 -0.776 1.253 1.277 H2 K2M 18 K2M H3 H3 H 0 1 N N N -15.372 -14.276 -5.021 4.302 -1.375 0.148 H3 K2M 19 K2M H4 H4 H 0 1 N N N -13.778 -12.086 -4.616 5.547 1.006 0.275 H4 K2M 20 K2M H5 H5 H 0 1 N N N -20.350 -19.661 -7.408 -4.340 -1.297 0.033 H5 K2M 21 K2M H6 H6 H 0 1 N N N -19.688 -18.068 -7.564 -5.473 -0.070 -0.147 H6 K2M 22 K2M H7 H7 H 0 1 N N N -20.931 -15.979 -4.941 -1.633 -1.290 1.658 H7 K2M 23 K2M H8 H8 H 0 1 N N N -21.013 -17.307 -3.735 -2.907 -1.824 0.531 H8 K2M 24 K2M H9 H9 H 0 1 N N N -20.221 -15.074 -2.854 -0.558 -2.694 0.003 H9 K2M 25 K2M H10 H10 H 0 1 N N N -19.141 -16.475 -2.540 -1.362 -1.832 -1.333 H10 K2M 26 K2M H11 H11 H 0 1 N N N -16.837 -15.822 -5.154 -0.504 0.713 -1.714 H11 K2M 27 K2M H12 H12 H 0 1 N N N -17.835 -14.528 -5.901 0.770 1.247 -0.587 H12 K2M 28 K2M H13 H13 H 0 1 N N N -14.871 -10.677 -2.743 3.699 2.859 0.122 H13 K2M 29 # 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 K2M N C SING N N 1 K2M C4 C3 SING N N 2 K2M C4 N1 SING N N 3 K2M C N1 SING N N 4 K2M C O DOUB N N 5 K2M C3 N2 SING N N 6 K2M N1 C1 SING N N 7 K2M C7 C8 SING Y N 8 K2M C7 C6 DOUB Y N 9 K2M C1 C2 SING N N 10 K2M C8 C9 DOUB Y N 11 K2M N2 C2 SING N N 12 K2M N2 C5 SING N N 13 K2M C6 C5 SING N N 14 K2M C6 O2 SING Y N 15 K2M C9 O2 SING Y N 16 K2M C5 O1 DOUB N N 17 K2M C4 H1 SING N N 18 K2M C4 H2 SING N N 19 K2M C7 H3 SING N N 20 K2M C8 H4 SING N N 21 K2M N H5 SING N N 22 K2M N H6 SING N N 23 K2M C1 H7 SING N N 24 K2M C1 H8 SING N N 25 K2M C2 H9 SING N N 26 K2M C2 H10 SING N N 27 K2M C3 H11 SING N N 28 K2M C3 H12 SING N N 29 K2M C9 H13 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 K2M SMILES ACDLabs 12.01 "N2(CCN(C(=O)c1occc1)CC2)C(N)=O" K2M InChI InChI 1.03 "InChI=1S/C10H13N3O3/c11-10(15)13-5-3-12(4-6-13)9(14)8-2-1-7-16-8/h1-2,7H,3-6H2,(H2,11,15)" K2M InChIKey InChI 1.03 TWRIXENNPDTMSQ-UHFFFAOYSA-N K2M SMILES_CANONICAL CACTVS 3.385 "NC(=O)N1CCN(CC1)C(=O)c2occc2" K2M SMILES CACTVS 3.385 "NC(=O)N1CCN(CC1)C(=O)c2occc2" K2M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)N" K2M SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)N" # 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 K2M "SYSTEMATIC NAME" ACDLabs 12.01 "4-(furan-2-carbonyl)piperazine-1-carboxamide" K2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "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 K2M "Create component" 2018-10-25 RCSB K2M "Initial release" 2018-12-19 RCSB #