data_FLK # _chem_comp.id FLK _chem_comp.name "3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-07-19 _chem_comp.pdbx_modified_date 2018-08-03 _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 191.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FLK _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 5OG7 _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 FLK C4 C1 C 0 1 N N N -1.158 1.774 10.677 -4.271 1.398 -0.001 C4 FLK 1 FLK C5 C2 C 0 1 N N N -1.830 2.761 9.710 -4.902 -0.009 0.000 C5 FLK 2 FLK N1 N1 N 0 1 N N N 1.623 3.767 9.633 -1.376 -0.738 -0.000 N1 FLK 3 FLK N2 N2 N 0 1 N N N 0.263 2.078 10.518 -2.824 1.129 0.001 N2 FLK 4 FLK N3 N3 N 1 1 N N N -0.763 3.724 9.432 -3.736 -0.907 -0.000 N3 FLK 5 FLK CL CL1 CL 0 0 N N N 2.596 9.769 8.497 4.929 0.606 0.000 CL FLK 6 FLK C2 C3 C 0 1 N N N 2.485 8.215 9.360 3.469 -0.452 -0.001 C2 FLK 7 FLK C1 C4 C 0 1 N N N 1.397 7.366 8.768 2.210 0.418 0.000 C1 FLK 8 FLK C C5 C 0 1 N N N 1.264 6.094 9.574 0.989 -0.466 -0.000 C FLK 9 FLK O O1 O 0 1 N N N 0.758 6.083 10.691 1.114 -1.673 -0.001 O FLK 10 FLK N N4 N 0 1 N N N 1.687 4.979 8.963 -0.241 0.084 0.000 N FLK 11 FLK C3 C6 C 0 1 N N N 0.440 3.220 9.872 -2.625 -0.179 0.000 C3 FLK 12 FLK H1 H1 H 0 1 N N N -1.487 1.948 11.712 -4.558 1.947 -0.897 H1 FLK 13 FLK H2 H2 H 0 1 N N N -1.374 0.733 10.394 -4.560 1.949 0.895 H2 FLK 14 FLK H3 H3 H 0 1 N N N -2.693 3.252 10.183 -5.502 -0.160 0.897 H3 FLK 15 FLK H4 H4 H 0 1 N N N -2.155 2.254 8.790 -5.505 -0.160 -0.895 H4 FLK 16 FLK H5 H5 H 0 1 N N N 1.005 1.498 10.854 -2.127 1.803 0.002 H5 FLK 17 FLK H7 H7 H 0 1 N N N 3.445 7.684 9.277 3.476 -1.080 -0.891 H7 FLK 18 FLK H8 H8 H 0 1 N N N 2.261 8.404 10.420 3.476 -1.082 0.889 H8 FLK 19 FLK H9 H9 H 0 1 N N N 0.446 7.918 8.792 2.203 1.046 0.891 H9 FLK 20 FLK H10 H10 H 0 1 N N N 1.650 7.117 7.727 2.203 1.048 -0.889 H10 FLK 21 FLK H11 H11 H 0 1 N N N 2.046 5.021 8.031 -0.341 1.049 0.001 H11 FLK 22 FLK H12 H12 H 0 1 N N N 2.461 3.310 9.933 -1.276 -1.702 -0.001 H12 FLK 23 FLK H6 H6 H 0 1 N N N -0.889 4.612 8.990 -3.774 -1.876 0.000 H6 FLK 24 # 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 FLK CL C2 SING N N 1 FLK C1 C2 SING N N 2 FLK C1 C SING N N 3 FLK N C SING N N 4 FLK N N1 SING N N 5 FLK N3 C5 SING N N 6 FLK N3 C3 DOUB N N 7 FLK C O DOUB N N 8 FLK N1 C3 SING N N 9 FLK C5 C4 SING N N 10 FLK C3 N2 SING N N 11 FLK N2 C4 SING N N 12 FLK C4 H1 SING N N 13 FLK C4 H2 SING N N 14 FLK C5 H3 SING N N 15 FLK C5 H4 SING N N 16 FLK N2 H5 SING N N 17 FLK C2 H7 SING N N 18 FLK C2 H8 SING N N 19 FLK C1 H9 SING N N 20 FLK C1 H10 SING N N 21 FLK N H11 SING N N 22 FLK N1 H12 SING N N 23 FLK N3 H6 SING N N 24 # 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 FLK InChI InChI 1.03 "InChI=1S/C6H11ClN4O/c7-2-1-5(12)10-11-6-8-3-4-9-6/h1-4H2,(H,10,12)(H2,8,9,11)/p+1" FLK InChIKey InChI 1.03 KIPZHINDKFZDKZ-UHFFFAOYSA-O FLK SMILES_CANONICAL CACTVS 3.385 "ClCCC(=O)NNC1=[NH+]CCN1" FLK SMILES CACTVS 3.385 "ClCCC(=O)NNC1=[NH+]CCN1" FLK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1C[NH+]=C(N1)NNC(=O)CCCl" FLK SMILES "OpenEye OEToolkits" 2.0.6 "C1C[NH+]=C(N1)NNC(=O)CCCl" # 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 FLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-~{N}'-(4,5-dihydro-1~{H}-imidazol-3-ium-2-yl)propanehydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FLK "Create component" 2018-07-19 EBI FLK "Initial release" 2018-08-08 RCSB #