data_KIK # _chem_comp.id KIK _chem_comp.name "(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-23 _chem_comp.pdbx_modified_date 2017-01-13 _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 115.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KIK _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 5LNU _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 KIK C5 C1 C 0 1 N N N 11.893 -29.485 -13.482 3.001 0.779 0.002 C5 KIK 1 KIK N1 N1 N 0 1 N N N 14.330 -31.927 -11.942 -1.234 -1.531 -0.367 N1 KIK 2 KIK C4 C2 C 0 1 N N N 13.028 -29.620 -14.145 1.717 0.844 -0.355 C4 KIK 3 KIK C3 C3 C 0 1 N N N 14.265 -29.944 -13.402 0.816 -0.266 -0.048 C3 KIK 4 KIK O3 O1 O 0 1 N N N 15.365 -29.798 -13.922 1.236 -1.247 0.530 O3 KIK 5 KIK C2 C4 C 0 1 N N S 14.189 -30.453 -11.994 -0.635 -0.193 -0.451 C2 KIK 6 KIK C1 C5 C 0 1 N N N 15.383 -29.878 -11.266 -1.377 0.759 0.489 C1 KIK 7 KIK O1 O2 O 0 1 N Y N 16.315 -31.007 -11.126 -2.724 0.919 0.038 O1 KIK 8 KIK H1 H1 H 0 1 N N N 11.876 -29.611 -12.410 3.375 -0.093 0.517 H1 KIK 9 KIK H2 H2 H 0 1 N N N 10.983 -29.248 -14.013 3.668 1.597 -0.228 H2 KIK 10 KIK H3 H3 H 0 1 N N N 14.275 -32.234 -10.992 -1.178 -1.895 0.573 H3 KIK 11 KIK H4 H4 H 0 1 N N N 13.596 -32.351 -12.472 -2.189 -1.521 -0.693 H4 KIK 12 KIK H6 H6 H 0 1 N N N 13.052 -29.495 -15.217 1.343 1.717 -0.869 H6 KIK 13 KIK H7 H7 H 0 1 N N N 13.253 -30.130 -11.514 -0.709 0.175 -1.474 H7 KIK 14 KIK H8 H8 H 0 1 N N N 15.841 -29.067 -11.852 -1.378 0.346 1.498 H8 KIK 15 KIK H9 H9 H 0 1 N N N 15.087 -29.495 -10.278 -0.878 1.728 0.494 H9 KIK 16 KIK H10 H10 H 0 1 N N N 17.098 -30.718 -10.672 -3.255 1.511 0.588 H10 KIK 17 # 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 KIK C4 C5 DOUB N N 1 KIK C4 C3 SING N N 2 KIK O3 C3 DOUB N N 3 KIK C3 C2 SING N N 4 KIK C2 N1 SING N N 5 KIK C2 C1 SING N N 6 KIK C1 O1 SING N N 7 KIK C5 H1 SING N N 8 KIK C5 H2 SING N N 9 KIK N1 H3 SING N N 10 KIK N1 H4 SING N N 11 KIK C4 H6 SING N N 12 KIK C2 H7 SING N N 13 KIK C1 H8 SING N N 14 KIK C1 H9 SING N N 15 KIK O1 H10 SING N N 16 # 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 KIK InChI InChI 1.03 "InChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h2,4,7H,1,3,6H2/t4-/m0/s1" KIK InChIKey InChI 1.03 UCJPATVGPSMUQX-BYPYZUCNSA-N KIK SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO)C(=O)C=C" KIK SMILES CACTVS 3.385 "N[CH](CO)C(=O)C=C" KIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C=CC(=O)[C@H](CO)N" KIK SMILES "OpenEye OEToolkits" 2.0.5 "C=CC(=O)C(CO)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 KIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KIK "Create component" 2016-08-23 EBI KIK "Initial release" 2017-01-18 RCSB #