data_9U1
# 
_chem_comp.id                                    9U1 
_chem_comp.name                                  "N-(diaminomethylidene)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-14 
_chem_comp.pdbx_modified_date                    2023-07-28 
_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                        102.095 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9U1 
_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        8TGY 
_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 
9U1 C1 C1 C 0 1 N N N 29.133 -10.182 34.544 -1.141 0.022  -0.004 C1 9U1 1  
9U1 C3 C2 C 0 1 N N N 30.184 -10.509 32.473 1.154  0.229  0.100  C3 9U1 2  
9U1 N2 N1 N 0 1 N N N 29.917 -9.700  33.573 -0.070 0.686  0.399  N2 9U1 3  
9U1 N5 N2 N 0 1 N N N 31.480 -10.527 32.179 1.637  -0.863 0.725  N5 9U1 4  
9U1 N6 N3 N 0 1 N N N 28.846 -9.449  35.622 -1.000 -1.161 -0.669 N6 9U1 5  
9U1 N7 N4 N 0 1 N N N 28.611 -11.407 34.464 -2.386 0.518  0.249  N7 9U1 6  
9U1 O4 O1 O 0 1 N N N 29.322 -11.136 31.846 1.830  0.800  -0.737 O4 9U1 7  
9U1 H2 H2 H 0 1 N N N 31.810 -11.072 31.408 1.099  -1.319 1.391  H2 9U1 8  
9U1 H3 H3 H 0 1 N N N 32.125 -9.996  32.728 2.523  -1.194 0.508  H3 9U1 9  
9U1 H4 H4 H 0 1 N N N 28.256 -9.822  36.338 -0.118 -1.468 -0.930 H4 9U1 10 
9U1 H5 H5 H 0 1 N N N 29.221 -8.526  35.714 -1.782 -1.695 -0.880 H5 9U1 11 
9U1 H6 H6 H 0 1 N N N 28.025 -11.750 35.198 -3.171 0.029  -0.043 H6 9U1 12 
9U1 H1 H1 H 0 1 N N N 28.806 -11.983 33.670 -2.486 1.359  0.722  H1 9U1 13 
# 
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 
9U1 O4 C3 DOUB N N 1  
9U1 N5 C3 SING N N 2  
9U1 C3 N2 SING N N 3  
9U1 N2 C1 DOUB N N 4  
9U1 N7 C1 SING N N 5  
9U1 C1 N6 SING N N 6  
9U1 N5 H2 SING N N 7  
9U1 N5 H3 SING N N 8  
9U1 N6 H4 SING N N 9  
9U1 N6 H5 SING N N 10 
9U1 N7 H6 SING N N 11 
9U1 N7 H1 SING N N 12 
# 
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 
9U1 SMILES           ACDLabs              12.01 "N\C(N)=N/C(N)=O"                                 
9U1 InChI            InChI                1.06  "InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)" 
9U1 InChIKey         InChI                1.06  SQSPRWMERUQXNE-UHFFFAOYSA-N                       
9U1 SMILES_CANONICAL CACTVS               3.385 "NC(N)=NC(N)=O"                                   
9U1 SMILES           CACTVS               3.385 "NC(N)=NC(N)=O"                                   
9U1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(=NC(=O)N)(N)N"                                 
9U1 SMILES           "OpenEye OEToolkits" 2.0.7 "C(=NC(=O)N)(N)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 
9U1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(diaminomethylidene)urea"     
9U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[bis(azanyl)methylidene]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9U1 "Create component" 2023-07-14 RCSB 
9U1 "Initial release"  2023-08-02 RCSB 
# 
