data_JHJ
# 
_chem_comp.id                                    JHJ 
_chem_comp.name                                  "N-(4-methoxyphenyl)-N'-pyridin-4-ylurea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-10 
_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                        243.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JHJ 
_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        5QE8 
_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 
JHJ C10  C1  C 0 1 N N N 58.175 -46.492 -8.860  0.817  0.719  0.090  C10  JHJ 1  
JHJ N12  N1  N 0 1 N N N 58.651 -47.256 -9.839  2.056  1.184  0.344  N12  JHJ 2  
JHJ C13  C2  C 0 1 Y N N 59.750 -48.048 -9.813  3.165  0.361  0.144  C13  JHJ 3  
JHJ C15  C3  C 0 1 Y N N 61.670 -48.971 -8.835  5.465  0.049  -0.428 C15  JHJ 4  
JHJ C17  C4  C 0 1 Y N N 61.242 -49.464 -10.935 4.194  -1.797 0.123  C17  JHJ 5  
JHJ C01  C5  C 0 1 N N N 53.457 -41.279 -6.573  -5.522 -1.978 -0.034 C01  JHJ 6  
JHJ C03  C6  C 0 1 Y N N 55.139 -42.956 -6.853  -4.098 -0.076 -0.121 C03  JHJ 7  
JHJ C04  C7  C 0 1 Y N N 55.252 -42.833 -8.183  -3.060 -0.906 0.275  C04  JHJ 8  
JHJ C05  C8  C 0 1 Y N N 55.886 -43.791 -8.915  -1.788 -0.393 0.440  C05  JHJ 9  
JHJ C06  C9  C 0 1 Y N N 56.452 -44.897 -8.369  -1.549 0.955  0.209  C06  JHJ 10 
JHJ C07  C10 C 0 1 Y N N 56.364 -44.998 -7.034  -2.589 1.786  -0.188 C07  JHJ 11 
JHJ C08  C11 C 0 1 Y N N 55.711 -44.052 -6.284  -3.859 1.271  -0.352 C08  JHJ 12 
JHJ C14  C12 C 0 1 Y N N 60.563 -48.166 -8.744  4.393  0.896  -0.241 C14  JHJ 13 
JHJ C18  C13 C 0 1 Y N N 60.134 -48.702 -10.946 3.075  -1.018 0.331  C18  JHJ 14 
JHJ N09  N2  N 0 1 N N N 57.066 -45.746 -9.144  -0.260 1.477  0.377  N09  JHJ 15 
JHJ N16  N3  N 0 1 Y N N 62.026 -49.604 -9.914  5.338  -1.252 -0.247 N16  JHJ 16 
JHJ O02  O1  O 0 1 N N N 54.511 -42.033 -6.065  -5.348 -0.583 -0.289 O02  JHJ 17 
JHJ O11  O2  O 0 1 N N N 58.709 -46.460 -7.775  0.670  -0.384 -0.401 O11  JHJ 18 
JHJ H121 H1  H 0 0 N N N 58.137 -47.245 -10.696 2.177  2.091  0.666  H121 JHJ 19 
JHJ H151 H2  H 0 0 N N N 62.285 -49.087 -7.955  6.420  0.455  -0.727 H151 JHJ 20 
JHJ H171 H3  H 0 0 N N N 61.495 -49.996 -11.840 4.133  -2.866 0.261  H171 JHJ 21 
JHJ H013 H4  H 0 0 N N N 53.085 -40.597 -5.794  -6.563 -2.252 -0.204 H013 JHJ 22 
JHJ H012 H5  H 0 0 N N N 53.807 -40.694 -7.436  -4.880 -2.553 -0.702 H012 JHJ 23 
JHJ H011 H6  H 0 0 N N N 52.646 -41.950 -6.890  -5.254 -2.194 1.001  H011 JHJ 24 
JHJ H041 H7  H 0 0 N N N 54.837 -41.968 -8.678  -3.246 -1.955 0.455  H041 JHJ 25 
JHJ H051 H8  H 0 0 N N N 55.941 -43.664 -9.986  -0.981 -1.039 0.749  H051 JHJ 26 
JHJ H071 H9  H 0 0 N N N 56.818 -45.843 -6.538  -2.403 2.835  -0.368 H071 JHJ 27 
JHJ H081 H10 H 0 0 N N N 55.649 -44.181 -5.213  -4.667 1.917  -0.665 H081 JHJ 28 
JHJ H141 H11 H 0 0 N N N 60.346 -47.634 -7.829  4.503  1.960  -0.392 H141 JHJ 29 
JHJ H181 H12 H 0 0 N N N 59.550 -48.608 -11.850 2.142  -1.470 0.633  H181 JHJ 30 
JHJ H091 H13 H 0 0 N N N 56.678 -45.866 -10.058 -0.142 2.385  0.698  H091 JHJ 31 
# 
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 
JHJ C18 C17  DOUB Y N 1  
JHJ C18 C13  SING Y N 2  
JHJ C17 N16  SING Y N 3  
JHJ N16 C15  DOUB Y N 4  
JHJ N12 C13  SING N N 5  
JHJ N12 C10  SING N N 6  
JHJ C13 C14  DOUB Y N 7  
JHJ N09 C10  SING N N 8  
JHJ N09 C06  SING N N 9  
JHJ C05 C06  DOUB Y N 10 
JHJ C05 C04  SING Y N 11 
JHJ C10 O11  DOUB N N 12 
JHJ C15 C14  SING Y N 13 
JHJ C06 C07  SING Y N 14 
JHJ C04 C03  DOUB Y N 15 
JHJ C07 C08  DOUB Y N 16 
JHJ C03 C08  SING Y N 17 
JHJ C03 O02  SING N N 18 
JHJ C01 O02  SING N N 19 
JHJ N12 H121 SING N N 20 
JHJ C15 H151 SING N N 21 
JHJ C17 H171 SING N N 22 
JHJ C01 H013 SING N N 23 
JHJ C01 H012 SING N N 24 
JHJ C01 H011 SING N N 25 
JHJ C04 H041 SING N N 26 
JHJ C05 H051 SING N N 27 
JHJ C07 H071 SING N N 28 
JHJ C08 H081 SING N N 29 
JHJ C14 H141 SING N N 30 
JHJ C18 H181 SING N N 31 
JHJ N09 H091 SING N N 32 
# 
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 
JHJ SMILES           ACDLabs              12.01 "C(=O)(Nc1ccncc1)Nc2ccc(cc2)OC"                                                                      
JHJ InChI            InChI                1.03  "InChI=1S/C13H13N3O2/c1-18-12-4-2-10(3-5-12)15-13(17)16-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,17)" 
JHJ InChIKey         InChI                1.03  IFKGCTGEAFOLOL-UHFFFAOYSA-N                                                                          
JHJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(NC(=O)Nc2ccncc2)cc1"                                                                        
JHJ SMILES           CACTVS               3.385 "COc1ccc(NC(=O)Nc2ccncc2)cc1"                                                                        
JHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)NC(=O)Nc2ccncc2"                                                                        
JHJ SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)NC(=O)Nc2ccncc2"                                                                        
# 
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 
JHJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-methoxyphenyl)-N'-pyridin-4-ylurea" 
JHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-methoxyphenyl)-3-pyridin-4-yl-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 
JHJ "Create component" 2018-09-10 RCSB 
JHJ "Initial release"  2018-10-10 RCSB 
# 
