data_JLV
# 
_chem_comp.id                                    JLV 
_chem_comp.name                                  "N-cyclohexyl-N'-methylthiourea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H16 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        172.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JLV 
_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        5QF4 
_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 
JLV C10  C1  C 0 1 N N N 22.448 -24.288 -25.726 -2.564 -1.285 0.565  C10  JLV 1  
JLV C01  C2  C 0 1 N N N 21.809 -17.570 -25.068 4.081  0.235  0.227  C01  JLV 2  
JLV N02  N1  N 0 1 N N N 21.397 -18.844 -24.903 2.803  0.922  0.427  N02  JLV 3  
JLV C03  C3  C 0 1 N N N 22.270 -19.920 -24.847 1.652  0.324  0.062  C03  JLV 4  
JLV S04  S1  S 0 1 N N N 23.900 -19.782 -24.955 1.683  -1.239 -0.635 S04  JLV 5  
JLV N05  N2  N 0 1 N N N 21.543 -21.113 -24.686 0.476  0.956  0.246  N05  JLV 6  
JLV C06  C4  C 0 1 N N N 22.058 -22.381 -24.584 -0.775 0.306  -0.150 C06  JLV 7  
JLV C07  C5  C 0 1 N N N 23.299 -22.421 -23.824 -1.837 1.372  -0.432 C07  JLV 8  
JLV C08  C6  C 0 1 N N N 23.618 -23.873 -23.529 -3.144 0.693  -0.847 C08  JLV 9  
JLV C09  C7  C 0 1 N N N 23.350 -24.817 -24.658 -3.625 -0.220 0.283  C09  JLV 10 
JLV C11  C8  C 0 1 N N N 22.341 -22.852 -25.853 -1.257 -0.606 0.980  C11  JLV 11 
JLV H102 H1  H 0 0 N N N 21.439 -24.678 -25.529 -2.907 -1.935 1.370  H102 JLV 12 
JLV H101 H2  H 0 0 N N N 22.811 -24.679 -26.688 -2.396 -1.878 -0.334 H101 JLV 13 
JLV H012 H3  H 0 0 N N N 20.936 -16.901 -25.080 4.894  0.869  0.580  H012 JLV 14 
JLV H013 H4  H 0 0 N N N 22.474 -17.290 -24.238 4.082  -0.701 0.786  H013 JLV 15 
JLV H011 H5  H 0 0 N N N 22.353 -17.481 -26.020 4.218  0.024  -0.834 H011 JLV 16 
JLV H021 H6  H 0 0 N N N 20.416 -19.021 -24.817 2.785  1.808  0.822  H021 JLV 17 
JLV H051 H7  H 0 0 N N N 20.548 -21.029 -24.641 0.458  1.842  0.642  H051 JLV 18 
JLV H061 H8  H 0 0 N N N 21.326 -23.043 -24.098 -0.608 -0.287 -1.049 H061 JLV 19 
JLV H072 H9  H 0 0 N N N 24.112 -21.972 -24.413 -2.004 1.964  0.467  H072 JLV 20 
JLV H071 H10 H 0 0 N N N 23.178 -21.866 -22.882 -1.494 2.022  -1.237 H071 JLV 21 
JLV H082 H11 H 0 0 N N N 23.011 -24.188 -22.668 -3.900 1.452  -1.048 H082 JLV 22 
JLV H081 H12 H 0 0 N N N 24.685 -23.943 -23.271 -2.976 0.100  -1.746 H081 JLV 23 
JLV H092 H13 H 0 0 N N N 22.889 -25.725 -24.241 -4.556 -0.704 -0.012 H092 JLV 24 
JLV H091 H14 H 0 0 N N N 24.313 -25.075 -25.122 -3.793 0.373  1.183  H091 JLV 25 
JLV H112 H15 H 0 0 N N N 23.289 -22.428 -26.216 -1.424 -0.014 1.879  H112 JLV 26 
JLV H111 H16 H 0 0 N N N 21.531 -22.588 -26.549 -0.501 -1.365 1.181  H111 JLV 27 
# 
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 
JLV C11 C10  SING N N 1  
JLV C11 C06  SING N N 2  
JLV C10 C09  SING N N 3  
JLV C01 N02  SING N N 4  
JLV S04 C03  DOUB N N 5  
JLV N02 C03  SING N N 6  
JLV C03 N05  SING N N 7  
JLV N05 C06  SING N N 8  
JLV C09 C08  SING N N 9  
JLV C06 C07  SING N N 10 
JLV C07 C08  SING N N 11 
JLV C10 H102 SING N N 12 
JLV C10 H101 SING N N 13 
JLV C01 H012 SING N N 14 
JLV C01 H013 SING N N 15 
JLV C01 H011 SING N N 16 
JLV N02 H021 SING N N 17 
JLV N05 H051 SING N N 18 
JLV C06 H061 SING N N 19 
JLV C07 H072 SING N N 20 
JLV C07 H071 SING N N 21 
JLV C08 H082 SING N N 22 
JLV C08 H081 SING N N 23 
JLV C09 H092 SING N N 24 
JLV C09 H091 SING N N 25 
JLV C11 H112 SING N N 26 
JLV C11 H111 SING N N 27 
# 
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 
JLV SMILES           ACDLabs              12.01 "C1CCCC(NC(NC)=S)C1"                                                      
JLV InChI            InChI                1.03  "InChI=1S/C8H16N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H2,9,10,11)" 
JLV InChIKey         InChI                1.03  PRAZUYSYQSKVQL-UHFFFAOYSA-N                                               
JLV SMILES_CANONICAL CACTVS               3.385 "CNC(=S)NC1CCCCC1"                                                        
JLV SMILES           CACTVS               3.385 "CNC(=S)NC1CCCCC1"                                                        
JLV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=S)NC1CCCCC1"                                                        
JLV SMILES           "OpenEye OEToolkits" 2.0.6 "CNC(=S)NC1CCCCC1"                                                        
# 
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 
JLV "SYSTEMATIC NAME" ACDLabs              12.01 "N-cyclohexyl-N'-methylthiourea" 
JLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 1-cyclohexyl-3-methyl-thiourea   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JLV "Create component" 2018-09-11 RCSB 
JLV "Initial release"  2018-10-10 RCSB 
# 
