data_C5J # _chem_comp.id C5J _chem_comp.name "dicarbonimidic diamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H5 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-13 _chem_comp.pdbx_modified_date 2018-02-16 _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 103.080 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C5J _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 6AZQ _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 C5J C2 C1 C 0 1 N N N -3.211 1.553 49.030 1.167 -0.051 -0.002 C2 C5J 1 C5J C5 C2 C 0 1 N N N -5.400 0.607 48.635 -1.167 -0.051 0.000 C5 C5J 2 C5J N1 N1 N 0 1 N N N -2.650 0.463 48.485 2.334 -0.725 0.002 N1 C5J 3 C5J N6 N2 N 0 1 N N N -6.587 1.103 48.201 -2.334 -0.725 0.000 N6 C5J 4 C5J N4 N3 N 0 1 N N N -4.560 1.519 49.222 -0.000 -0.725 -0.002 N4 C5J 5 C5J O3 O1 O 0 1 N N N -2.510 2.496 49.339 1.167 1.165 -0.001 O3 C5J 6 C5J O7 O2 O 0 1 N N N -5.185 -0.581 48.561 -1.167 1.165 0.001 O7 C5J 7 C5J H1 H1 H 0 1 N N N -1.662 0.431 48.336 2.334 -1.694 0.005 H1 C5J 8 C5J H2 H2 H 0 1 N N N -3.220 -0.317 48.228 3.174 -0.240 0.002 H2 C5J 9 C5J H3 H3 H 0 1 N N N -7.278 0.487 47.823 -2.334 -1.694 -0.001 H3 C5J 10 C5J H4 H4 H 0 1 N N N -6.770 2.084 48.260 -3.174 -0.240 0.002 H4 C5J 11 C5J H5 H5 H 0 1 N N N -4.963 2.203 49.830 -0.000 -1.694 -0.003 H5 C5J 12 # 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 C5J N6 C5 SING N N 1 C5J N1 C2 SING N N 2 C5J O7 C5 DOUB N N 3 C5J C5 N4 SING N N 4 C5J C2 N4 SING N N 5 C5J C2 O3 DOUB N N 6 C5J N1 H1 SING N N 7 C5J N1 H2 SING N N 8 C5J N6 H3 SING N N 9 C5J N6 H4 SING N N 10 C5J N4 H5 SING N N 11 # 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 C5J SMILES ACDLabs 12.01 "C(NC(N)=O)(=O)N" C5J InChI InChI 1.03 "InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)" C5J InChIKey InChI 1.03 OHJMTUPIZMNBFR-UHFFFAOYSA-N C5J SMILES_CANONICAL CACTVS 3.385 "NC(=O)NC(N)=O" C5J SMILES CACTVS 3.385 "NC(=O)NC(N)=O" C5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(=O)(N)NC(=O)N" C5J SMILES "OpenEye OEToolkits" 2.0.6 "C(=O)(N)NC(=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 C5J "SYSTEMATIC NAME" ACDLabs 12.01 "dicarbonimidic diamide" C5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-aminocarbonylurea # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C5J "Create component" 2017-09-13 RCSB C5J "Initial release" 2018-02-21 RCSB #