data_1JN
# 
_chem_comp.id                                    1JN 
_chem_comp.name                                  "1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-18 
_chem_comp.pdbx_modified_date                    2014-07-18 
_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                        292.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1JN 
_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        4J1N 
_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 
1JN C4  C4  C 0 1 Y N N 11.856 -4.914  -19.928 -2.624 1.437  0.508  C4  1JN 1  
1JN C5  C5  C 0 1 Y N N 12.208 -7.280  -20.329 -3.730 -0.547 -0.273 C5  1JN 2  
1JN C6  C6  C 0 1 N N N 11.717 -8.628  -20.797 -4.865 -1.202 -1.016 C6  1JN 3  
1JN C7  C7  C 0 1 Y N N 13.510 -7.125  -19.861 -2.737 -1.321 0.296  C7  1JN 4  
1JN C8  C8  C 0 1 Y N N 13.159 -4.799  -19.472 -1.639 0.658  1.084  C8  1JN 5  
1JN C10 C10 C 0 1 Y N N 16.604 -7.631  -16.171 2.291  -1.524 -0.622 C10 1JN 6  
1JN C13 C13 C 0 1 Y N N 16.411 -7.557  -17.552 1.522  -0.916 0.385  C13 1JN 7  
1JN C15 C15 C 0 1 N N N 18.121 -11.938 -17.350 4.665  2.585  -0.310 C15 1JN 8  
1JN C17 C17 C 0 1 N N N 17.813 -10.996 -18.518 3.695  2.237  0.839  C17 1JN 9  
1JN C20 C20 C 0 1 Y N N 16.795 -8.584  -18.401 1.917  0.306  0.908  C20 1JN 10 
1JN C22 C22 C 0 1 N N N 15.465 -5.746  -19.070 -0.613 -1.567 1.596  C22 1JN 11 
1JN C1  C1  C 0 1 N N N 9.044  -6.475  -20.008 -4.520 3.016  -0.596 C1  1JN 12 
1JN O2  O2  O 0 1 N N N 10.146 -6.344  -20.904 -4.643 1.600  -0.739 O2  1JN 13 
1JN C3  C3  C 0 1 Y N N 11.389 -6.150  -20.365 -3.673 0.836  -0.172 C3  1JN 14 
1JN C9  C9  C 0 1 Y N N 14.009 -5.895  -19.446 -1.695 -0.720 0.977  C9  1JN 15 
1JN N11 N11 N 0 1 Y N N 16.109 -6.484  -15.555 1.672  -2.690 -0.943 N11 1JN 16 
1JN C12 C12 C 0 1 Y N N 15.647 -5.760  -16.545 0.606  -2.834 -0.211 C12 1JN 17 
1JN C14 C14 C 0 1 Y N N 17.225 -8.754  -15.616 3.444  -0.887 -1.082 C14 1JN 18 
1JN C16 C16 C 0 1 N N N 18.351 -11.062 -16.126 5.017  1.191  -0.878 C16 1JN 19 
1JN C18 C18 C 0 1 Y N N 17.626 -9.788  -16.466 3.825  0.317  -0.551 C18 1JN 20 
1JN C19 C19 C 0 1 Y N N 17.393 -9.714  -17.843 3.061  0.921  0.439  C19 1JN 21 
1JN N21 N21 N 0 1 Y N N 15.802 -6.331  -17.770 0.464  -1.770 0.624  N21 1JN 22 
1JN H1  H1  H 0 1 N N N 11.207 -4.051  -19.944 -2.579 2.513  0.591  H1  1JN 23 
1JN H2  H2  H 0 1 N N N 11.924 -8.742  -21.871 -5.679 -1.414 -0.323 H2  1JN 24 
1JN H3  H3  H 0 1 N N N 12.235 -9.421  -20.238 -5.220 -0.534 -1.800 H3  1JN 25 
1JN H4  H4  H 0 1 N N N 10.634 -8.704  -20.623 -4.517 -2.134 -1.462 H4  1JN 26 
1JN H5  H5  H 0 1 N N N 14.155 -7.990  -19.819 -2.774 -2.397 0.207  H5  1JN 27 
1JN H6  H6  H 0 1 N N N 13.519 -3.840  -19.131 -0.824 1.125  1.617  H6  1JN 28 
1JN H7  H7  H 0 1 N N N 17.272 -12.616 -17.176 4.170  3.197  -1.064 H7  1JN 29 
1JN H8  H8  H 0 1 N N N 19.023 -12.529 -17.568 5.556  3.085  0.069  H8  1JN 30 
1JN H9  H9  H 0 1 N N N 16.999 -11.396 -19.141 4.242  2.123  1.775  H9  1JN 31 
1JN H10 H10 H 0 1 N N N 18.706 -10.837 -19.140 2.932  3.009  0.937  H10 1JN 32 
1JN H11 H11 H 0 1 N N N 16.635 -8.511  -19.467 1.329  0.777  1.682  H11 1JN 33 
1JN H12 H12 H 0 1 N N N 16.075 -6.240  -19.841 -0.216 -1.062 2.478  H12 1JN 34 
1JN H13 H13 H 0 1 N N N 15.708 -4.674  -19.041 -1.028 -2.532 1.886  H13 1JN 35 
1JN H14 H14 H 0 1 N N N 8.119  -6.625  -20.584 -4.523 3.276  0.463  H14 1JN 36 
1JN H15 H15 H 0 1 N N N 9.209  -7.339  -19.348 -3.585 3.347  -1.048 H15 1JN 37 
1JN H16 H16 H 0 1 N N N 8.955  -5.562  -19.401 -5.357 3.506  -1.093 H16 1JN 38 
1JN H17 H17 H 0 1 N N N 15.184 -4.795  -16.401 -0.071 -3.675 -0.263 H17 1JN 39 
1JN H18 H18 H 0 1 N N N 17.392 -8.821  -14.551 4.039  -1.344 -1.859 H18 1JN 40 
1JN H19 H19 H 0 1 N N N 17.927 -11.527 -15.224 5.157  1.247  -1.958 H19 1JN 41 
1JN H20 H20 H 0 1 N N N 19.424 -10.875 -15.972 5.918  0.805  -0.401 H20 1JN 42 
# 
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 
1JN O2  C3  SING N N 1  
1JN O2  C1  SING N N 2  
1JN C6  C5  SING N N 3  
1JN C3  C5  DOUB Y N 4  
1JN C3  C4  SING Y N 5  
1JN C5  C7  SING Y N 6  
1JN C4  C8  DOUB Y N 7  
1JN C7  C9  DOUB Y N 8  
1JN C8  C9  SING Y N 9  
1JN C9  C22 SING N N 10 
1JN C22 N21 SING N N 11 
1JN C17 C19 SING N N 12 
1JN C17 C15 SING N N 13 
1JN C20 C19 DOUB Y N 14 
1JN C20 C13 SING Y N 15 
1JN C19 C18 SING Y N 16 
1JN N21 C13 SING Y N 17 
1JN N21 C12 SING Y N 18 
1JN C13 C10 DOUB Y N 19 
1JN C15 C16 SING N N 20 
1JN C12 N11 DOUB Y N 21 
1JN C18 C16 SING N N 22 
1JN C18 C14 DOUB Y N 23 
1JN C10 C14 SING Y N 24 
1JN C10 N11 SING Y N 25 
1JN C4  H1  SING N N 26 
1JN C6  H2  SING N N 27 
1JN C6  H3  SING N N 28 
1JN C6  H4  SING N N 29 
1JN C7  H5  SING N N 30 
1JN C8  H6  SING N N 31 
1JN C15 H7  SING N N 32 
1JN C15 H8  SING N N 33 
1JN C17 H9  SING N N 34 
1JN C17 H10 SING N N 35 
1JN C20 H11 SING N N 36 
1JN C22 H12 SING N N 37 
1JN C22 H13 SING N N 38 
1JN C1  H14 SING N N 39 
1JN C1  H15 SING N N 40 
1JN C1  H16 SING N N 41 
1JN C12 H17 SING N N 42 
1JN C14 H18 SING N N 43 
1JN C16 H19 SING N N 44 
1JN C16 H20 SING N N 45 
# 
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 
1JN SMILES           ACDLabs              12.01 "n3c1c(cc2c(c1)CCC2)n(c3)Cc4ccc(OC)c(c4)C"                                                                          
1JN InChI            InChI                1.03  "InChI=1S/C19H20N2O/c1-13-8-14(6-7-19(13)22-2)11-21-12-20-17-9-15-4-3-5-16(15)10-18(17)21/h6-10,12H,3-5,11H2,1-2H3" 
1JN InChIKey         InChI                1.03  RDNGFVHIBLMLSY-UHFFFAOYSA-N                                                                                         
1JN SMILES_CANONICAL CACTVS               3.370 "COc1ccc(Cn2cnc3cc4CCCc4cc23)cc1C"                                                                                  
1JN SMILES           CACTVS               3.370 "COc1ccc(Cn2cnc3cc4CCCc4cc23)cc1C"                                                                                  
1JN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCC4"                                                                                
1JN SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCC4"                                                                                
# 
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 
1JN "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole"           
1JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(4-methoxy-3-methyl-phenyl)methyl]-6,7-dihydro-5H-cyclopenta[f]benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1JN "Create component" 2013-02-18 RCSB 
1JN "Initial release"  2014-07-23 RCSB 
# 
