data_1JT
# 
_chem_comp.id                                    1JT 
_chem_comp.name                                  "1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-21 
_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                        306.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1JT 
_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        4J3F 
_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 
1JT C1  C1  C 0 1 Y N N 3.661  11.084 9.344  -3.545 0.012  -0.593 C1  1JT 1  
1JT C2  C2  C 0 1 Y N N 3.844  10.978 7.946  -2.802 -0.666 0.357  C2  1JT 2  
1JT C3  C3  C 0 1 Y N N 4.136  10.068 10.185 -3.129 1.238  -1.050 C3  1JT 3  
1JT C4  C4  C 0 1 Y N N 4.453  9.840  7.415  -1.634 -0.109 0.853  C4  1JT 4  
1JT C5  C5  C 0 1 Y N N 4.891  8.838  8.265  -1.200 1.126  0.398  C5  1JT 5  
1JT C6  C6  C 0 1 Y N N 4.755  8.944  9.649  -1.955 1.814  -0.566 C6  1JT 6  
1JT N7  N7  N 0 1 Y N N 5.279  7.812  10.273 -1.302 2.977  -0.823 N7  1JT 7  
1JT C8  C8  C 0 1 Y N N 5.693  7.060  9.279  -0.225 3.043  -0.097 C8  1JT 8  
1JT N9  N9  N 0 1 Y N N 5.495  7.609  8.049  -0.115 1.931  0.678  N9  1JT 9  
1JT C10 C10 C 0 1 N N N 5.857  7.041  6.746  0.958  1.642  1.633  C10 1JT 10 
1JT C11 C11 C 0 1 Y N N 7.245  7.439  6.293  2.010  0.795  0.965  C11 1JT 11 
1JT C12 C12 C 0 1 Y N N 7.502  8.711  5.783  1.913  -0.584 1.002  C12 1JT 12 
1JT C13 C13 C 0 1 Y N N 8.770  9.097  5.347  2.874  -1.362 0.385  C13 1JT 13 
1JT C14 C14 C 0 1 Y N N 9.804  8.166  5.451  3.937  -0.759 -0.271 C14 1JT 14 
1JT C15 C15 C 0 1 Y N N 9.571  6.884  5.947  4.032  0.624  -0.306 C15 1JT 15 
1JT C16 C16 C 0 1 Y N N 8.295  6.535  6.360  3.069  1.398  0.312  C16 1JT 16 
1JT C17 C17 C 0 1 N N N 3.429  12.091 7.016  -3.205 -2.018 0.886  C17 1JT 17 
1JT C18 C18 C 0 1 N N N 2.315  12.952 7.570  -4.677 -2.295 0.589  C18 1JT 18 
1JT C19 C19 C 0 1 N N N 2.595  13.407 8.996  -4.925 -2.043 -0.903 C19 1JT 19 
1JT C20 C20 C 0 1 N N N 2.876  12.226 9.947  -4.826 -0.542 -1.161 C20 1JT 20 
1JT O21 O21 O 0 1 N N N 11.043 8.620  5.075  4.883  -1.523 -0.877 O21 1JT 21 
1JT C22 C22 C 0 1 N N N 12.169 7.790  5.379  5.950  -0.834 -1.534 C22 1JT 22 
1JT C23 C23 C 0 1 N N N 8.999  10.463 4.745  2.767  -2.865 0.426  C23 1JT 23 
1JT H1  H1  H 0 1 N N N 4.021  10.159 11.255 -3.716 1.760  -1.791 H1  1JT 24 
1JT H2  H2  H 0 1 N N N 4.582  9.741  6.347  -1.060 -0.639 1.598  H2  1JT 25 
1JT H3  H3  H 0 1 N N N 6.150  6.092  9.424  0.478  3.863  -0.107 H3  1JT 26 
1JT H4  H4  H 0 1 N N N 5.130  7.390  5.997  1.405  2.576  1.972  H4  1JT 27 
1JT H5  H5  H 0 1 N N N 5.812  5.944  6.817  0.548  1.104  2.488  H5  1JT 28 
1JT H6  H6  H 0 1 N N N 6.691  9.422  5.723  1.085  -1.052 1.513  H6  1JT 29 
1JT H7  H7  H 0 1 N N N 10.378 6.169  6.009  4.859  1.096  -0.817 H7  1JT 30 
1JT H8  H8  H 0 1 N N N 8.115  5.541  6.741  3.141  2.475  0.281  H8  1JT 31 
1JT H9  H9  H 0 1 N N N 3.088  11.646 6.070  -2.593 -2.786 0.414  H9  1JT 32 
1JT H10 H10 H 0 1 N N N 4.303  12.731 6.826  -3.045 -2.044 1.964  H10 1JT 33 
1JT H11 H11 H 0 1 N N N 2.202  13.840 6.931  -4.912 -3.331 0.831  H11 1JT 34 
1JT H12 H12 H 0 1 N N N 1.381  12.372 7.560  -5.303 -1.628 1.182  H12 1JT 35 
1JT H13 H13 H 0 1 N N N 3.472  14.071 8.989  -4.173 -2.567 -1.493 H13 1JT 36 
1JT H14 H14 H 0 1 N N N 1.720  13.960 9.368  -5.919 -2.398 -1.175 H14 1JT 37 
1JT H15 H15 H 0 1 N N N 3.442  12.610 10.808 -5.674 -0.043 -0.690 H15 1JT 38 
1JT H16 H16 H 0 1 N N N 1.909  11.830 10.291 -4.853 -0.355 -2.235 H16 1JT 39 
1JT H17 H17 H 0 1 N N N 13.090 8.275  5.023  6.633  -1.559 -1.975 H17 1JT 40 
1JT H18 H18 H 0 1 N N N 12.231 7.640  6.467  5.542  -0.196 -2.318 H18 1JT 41 
1JT H19 H19 H 0 1 N N N 12.052 6.816  4.881  6.487  -0.222 -0.809 H19 1JT 42 
1JT H20 H20 H 0 1 N N N 8.830  10.419 3.659  3.287  -3.242 1.307  H20 1JT 43 
1JT H21 H21 H 0 1 N N N 8.301  11.184 5.195  1.717  -3.153 0.473  H21 1JT 44 
1JT H22 H22 H 0 1 N N N 10.033 10.782 4.942  3.220  -3.286 -0.471 H22 1JT 45 
# 
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 
1JT C23 C13 SING N N 1  
1JT O21 C22 SING N N 2  
1JT O21 C14 SING N N 3  
1JT C13 C14 DOUB Y N 4  
1JT C13 C12 SING Y N 5  
1JT C14 C15 SING Y N 6  
1JT C12 C11 DOUB Y N 7  
1JT C15 C16 DOUB Y N 8  
1JT C11 C16 SING Y N 9  
1JT C11 C10 SING N N 10 
1JT C10 N9  SING N N 11 
1JT C17 C18 SING N N 12 
1JT C17 C2  SING N N 13 
1JT C4  C2  DOUB Y N 14 
1JT C4  C5  SING Y N 15 
1JT C18 C19 SING N N 16 
1JT C2  C1  SING Y N 17 
1JT N9  C5  SING Y N 18 
1JT N9  C8  SING Y N 19 
1JT C5  C6  DOUB Y N 20 
1JT C19 C20 SING N N 21 
1JT C8  N7  DOUB Y N 22 
1JT C1  C20 SING N N 23 
1JT C1  C3  DOUB Y N 24 
1JT C6  C3  SING Y N 25 
1JT C6  N7  SING Y N 26 
1JT C3  H1  SING N N 27 
1JT C4  H2  SING N N 28 
1JT C8  H3  SING N N 29 
1JT C10 H4  SING N N 30 
1JT C10 H5  SING N N 31 
1JT C12 H6  SING N N 32 
1JT C15 H7  SING N N 33 
1JT C16 H8  SING N N 34 
1JT C17 H9  SING N N 35 
1JT C17 H10 SING N N 36 
1JT C18 H11 SING N N 37 
1JT C18 H12 SING N N 38 
1JT C19 H13 SING N N 39 
1JT C19 H14 SING N N 40 
1JT C20 H15 SING N N 41 
1JT C20 H16 SING N N 42 
1JT C22 H17 SING N N 43 
1JT C22 H18 SING N N 44 
1JT C22 H19 SING N N 45 
1JT C23 H20 SING N N 46 
1JT C23 H21 SING N N 47 
1JT C23 H22 SING N N 48 
# 
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 
1JT SMILES           ACDLabs              12.01 "n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C"                                                                            
1JT InChI            InChI                1.03  "InChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3" 
1JT InChIKey         InChI                1.03  BBFOREFQNPCWBB-UHFFFAOYSA-N                                                                                            
1JT SMILES_CANONICAL CACTVS               3.370 "COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C"                                                                                    
1JT SMILES           CACTVS               3.370 "COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C"                                                                                    
1JT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4"                                                                                  
1JT SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4"                                                                                  
# 
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 
1JT "SYSTEMATIC NAME" ACDLabs              12.01 "1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole"    
1JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-methoxy-3-methyl-phenyl)methyl]-5,6,7,8-tetrahydrobenzo[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 
1JT "Create component" 2013-02-21 RCSB 
1JT "Initial release"  2014-07-23 RCSB 
# 
