data_A1CFF
# 
_chem_comp.id                                    A1CFF 
_chem_comp.name                                  N-cyclohexylurea 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-09 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        142.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFF 
_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        7IEV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1CFF C10 C1  C 0 1 N N N N N N 31.182 9.192  63.104 -1.135 1.387  0.026  C10 A1CFF 1  
A1CFF N01 N1  N 0 1 N N N N N N 30.047 5.665  60.857 3.466  0.334  -0.405 N01 A1CFF 2  
A1CFF C02 C2  C 0 1 N N N N N N 29.113 6.708  61.143 2.259  -0.023 0.076  C02 A1CFF 3  
A1CFF O03 O1  O 0 1 N N N N N N 28.022 6.686  60.588 2.172  -0.907 0.906  O03 A1CFF 4  
A1CFF N04 N2  N 0 1 N N N N N N 29.433 7.723  62.092 1.147  0.600  -0.363 N04 A1CFF 5  
A1CFF C05 C3  C 0 1 N N N N N N 30.767 7.742  62.775 -0.165 0.212  0.160  C05 A1CFF 6  
A1CFF C06 C4  C 0 1 N N N N N N 30.746 6.947  64.093 -0.698 -0.982 -0.635 C06 A1CFF 7  
A1CFF C07 C5  C 0 1 N N N N N N 32.021 7.076  64.885 -2.068 -1.388 -0.089 C07 A1CFF 8  
A1CFF C08 C6  C 0 1 N N N N N N 32.434 8.537  65.146 -3.039 -0.212 -0.223 C08 A1CFF 9  
A1CFF C09 C7  C 0 1 N N N N N N 32.483 9.311  63.866 -2.506 0.982  0.572  C09 A1CFF 10 
A1CFF H1  H1  H 0 1 N N N N N N 31.286 9.743  62.158 -0.756 2.238  0.592  H1  A1CFF 11 
A1CFF H2  H2  H 0 1 N N N N N N 30.385 9.649  63.709 -1.230 1.663  -1.025 H2  A1CFF 12 
A1CFF H3  H3  H 0 1 N N N N N N 29.803 4.938  60.215 3.535  1.039  -1.068 H3  A1CFF 13 
A1CFF H4  H4  H 0 1 N N N N N N 30.944 5.662  61.299 4.266  -0.115 -0.090 H4  A1CFF 14 
A1CFF H5  H5  H 0 1 N N N N N N 28.759 8.431  62.304 1.216  1.305  -1.026 H5  A1CFF 15 
A1CFF H6  H6  H 0 1 N N N N N N 31.523 7.301  62.108 -0.071 -0.064 1.210  H6  A1CFF 16 
A1CFF H7  H7  H 0 1 N N N N N N 29.913 7.315  64.710 -0.792 -0.707 -1.685 H7  A1CFF 17 
A1CFF H8  H8  H 0 1 N N N N N N 30.587 5.884  63.858 -0.006 -1.820 -0.540 H8  A1CFF 18 
A1CFF H9  H9  H 0 1 N N N N N N 31.882 6.575  65.854 -2.448 -2.239 -0.655 H9  A1CFF 19 
A1CFF H10 H10 H 0 1 N N N N N N 32.829 6.579  64.328 -1.974 -1.663 0.961  H10 A1CFF 20 
A1CFF H11 H11 H 0 1 N N N N N N 33.429 8.552  65.615 -3.133 0.063  -1.273 H11 A1CFF 21 
A1CFF H12 H12 H 0 1 N N N N N N 31.702 9.004  65.822 -4.015 -0.501 0.166  H12 A1CFF 22 
A1CFF H13 H13 H 0 1 N N N N N N 33.301 8.921  63.242 -2.411 0.706  1.622  H13 A1CFF 23 
A1CFF H14 H14 H 0 1 N N N N N N 32.669 10.371 64.095 -3.197 1.819  0.477  H14 A1CFF 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 
A1CFF O03 C02 DOUB N N 1  
A1CFF N01 C02 SING N N 2  
A1CFF C02 N04 SING N N 3  
A1CFF N04 C05 SING N N 4  
A1CFF C05 C10 SING N N 5  
A1CFF C05 C06 SING N N 6  
A1CFF C10 C09 SING N N 7  
A1CFF C09 C08 SING N N 8  
A1CFF C06 C07 SING N N 9  
A1CFF C07 C08 SING N N 10 
A1CFF C10 H1  SING N N 11 
A1CFF C10 H2  SING N N 12 
A1CFF N01 H3  SING N N 13 
A1CFF N01 H4  SING N N 14 
A1CFF N04 H5  SING N N 15 
A1CFF C05 H6  SING N N 16 
A1CFF C06 H7  SING N N 17 
A1CFF C06 H8  SING N N 18 
A1CFF C07 H9  SING N N 19 
A1CFF C07 H10 SING N N 20 
A1CFF C08 H11 SING N N 21 
A1CFF C08 H12 SING N N 22 
A1CFF C09 H13 SING N N 23 
A1CFF C09 H14 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 
A1CFF SMILES           ACDLabs              14.52   "O=C(N)NC1CCCCC1"                                                 
A1CFF InChI            InChI                1.06    "InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)" 
A1CFF InChIKey         InChI                1.06    WUESWDIHTKHGQA-UHFFFAOYSA-N                                       
A1CFF SMILES_CANONICAL CACTVS               3.385   "NC(=O)NC1CCCCC1"                                                 
A1CFF SMILES           CACTVS               3.385   "NC(=O)NC1CCCCC1"                                                 
A1CFF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1CCC(CC1)NC(=O)N"                                               
A1CFF SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CCC(CC1)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 
A1CFF "SYSTEMATIC NAME" ACDLabs              14.52   N-cyclohexylurea 
A1CFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 1-cyclohexylurea 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFF "Create component" 2025-06-09 RCSB 
A1CFF "Initial release"  2025-11-05 RCSB 
# 
