data_1JU
# 
_chem_comp.id                                    1JU 
_chem_comp.name                                  "1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 N2 O2" 
_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                        306.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1JU 
_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        4J4T 
_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 
1JU C1  C1  C 0 1 N N N 5.549  7.285  6.647  0.992  1.810  1.509  C1  1JU 1  
1JU C2  C2  C 0 1 Y N N 6.977  7.547  6.261  2.062  1.034  0.786  C2  1JU 2  
1JU C3  C3  C 0 1 N N N 3.062  12.202 10.580 -4.771 -0.740 -1.004 C3  1JU 3  
1JU C4  C4  C 0 1 Y N N 3.678  11.061 9.810  -3.500 -0.107 -0.498 C4  1JU 4  
1JU C5  C5  C 0 1 N N N 2.072  12.952 9.723  -4.764 -2.244 -0.738 C5  1JU 5  
1JU C6  C6  C 0 1 N N N 2.755  13.432 8.458  -4.429 -2.472 0.740  C6  1JU 6  
1JU C7  C7  C 0 1 N N N 3.240  12.281 7.614  -2.963 -2.105 0.963  C7  1JU 7  
1JU C8  C8  C 0 1 Y N N 3.717  11.083 8.398  -2.671 -0.735 0.413  C8  1JU 8  
1JU C9  C9  C 0 1 Y N N 4.207  9.975  7.707  -1.518 -0.104 0.851  C9  1JU 9  
1JU C10 C10 C 0 1 Y N N 4.180  9.949  10.508 -3.184 1.142  -0.975 C10 1JU 10 
1JU C11 C11 C 0 1 Y N N 4.687  8.886  8.410  -1.187 1.156  0.380  C11 1JU 11 
1JU N12 N12 N 0 1 Y N N 5.295  7.707  8.019  -0.143 2.030  0.609  N12 1JU 12 
1JU C13 C13 C 0 1 Y N N 5.650  7.064  9.164  -0.364 3.134  -0.155 C13 1JU 13 
1JU C14 C14 C 0 1 Y N N 4.704  8.865  9.803  -2.028 1.792  -0.547 C14 1JU 14 
1JU N15 N15 N 0 1 Y N N 5.329  7.706  10.258 -1.467 2.995  -0.832 N15 1JU 15 
1JU C16 C16 C 0 1 Y N N 7.919  6.527  6.354  3.046  1.705  0.084  C16 1JU 16 
1JU C17 C17 C 0 1 Y N N 7.366  8.801  5.794  2.062  -0.348 0.832  C17 1JU 17 
1JU O18 O18 O 0 1 N N N 10.846 8.401  5.111  4.882  -1.306 -1.090 O18 1JU 18 
1JU C19 C19 C 0 1 Y N N 9.600  7.967  5.518  4.040  -0.388 -0.534 C19 1JU 19 
1JU C20 C20 C 0 1 N N N 10.678 9.791  4.800  4.638  -2.533 -0.375 C20 1JU 20 
1JU O21 O21 O 0 1 N N N 9.306  10.154 5.031  3.272  -2.406 0.064  O21 1JU 21 
1JU C22 C22 C 0 1 Y N N 8.686  8.991  5.441  3.049  -1.064 0.174  C22 1JU 22 
1JU C23 C23 C 0 1 Y N N 9.236  6.719  5.972  4.030  0.997  -0.580 C23 1JU 23 
1JU H1  H1  H 0 1 N N N 4.885  7.842  5.970  0.660  1.247  2.381  H1  1JU 24 
1JU H2  H2  H 0 1 N N N 5.344  6.208  6.558  1.393  2.772  1.828  H2  1JU 25 
1JU H3  H3  H 0 1 N N N 3.857  12.892 10.901 -5.624 -0.289 -0.497 H3  1JU 26 
1JU H4  H4  H 0 1 N N N 2.544  11.803 11.464 -4.858 -0.565 -2.077 H4  1JU 27 
1JU H5  H5  H 0 1 N N N 1.686  13.818 10.282 -5.747 -2.660 -0.960 H5  1JU 28 
1JU H6  H6  H 0 1 N N N 1.238  12.285 9.458  -4.012 -2.724 -1.364 H6  1JU 29 
1JU H7  H7  H 0 1 N N N 3.616  14.059 8.734  -5.064 -1.842 1.362  H7  1JU 30 
1JU H8  H8  H 0 1 N N N 2.040  14.028 7.871  -4.589 -3.520 0.996  H8  1JU 31 
1JU H9  H9  H 0 1 N N N 4.074  12.639 6.993  -2.748 -2.117 2.032  H9  1JU 32 
1JU H10 H10 H 0 1 N N N 2.412  11.959 6.965  -2.329 -2.837 0.462  H10 1JU 33 
1JU H11 H11 H 0 1 N N N 4.211  9.968  6.627  -0.874 -0.596 1.565  H11 1JU 34 
1JU H12 H12 H 0 1 N N N 4.160  9.934  11.588 -3.837 1.624  -1.688 H12 1JU 35 
1JU H13 H13 H 0 1 N N N 6.152  6.108  9.170  0.281  3.999  -0.194 H13 1JU 36 
1JU H14 H14 H 0 1 N N N 7.616  5.562  6.733  3.045  2.784  0.053  H14 1JU 37 
1JU H15 H15 H 0 1 N N N 6.651  9.606  5.710  1.293  -0.869 1.382  H15 1JU 38 
1JU H16 H16 H 0 1 N N N 10.935 9.968  3.745  4.748  -3.391 -1.039 H16 1JU 39 
1JU H17 H17 H 0 1 N N N 9.955  5.915  6.028  4.798  1.524  -1.128 H17 1JU 40 
1JU H18 H18 H 0 1 N N N 11.334 10.396 5.443  5.308  -2.621 0.480  H18 1JU 41 
# 
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 
1JU C20 O21 SING N N 1  
1JU C20 O18 SING N N 2  
1JU O21 C22 SING N N 3  
1JU O18 C19 SING N N 4  
1JU C22 C19 DOUB Y N 5  
1JU C22 C17 SING Y N 6  
1JU C19 C23 SING Y N 7  
1JU C17 C2  DOUB Y N 8  
1JU C23 C16 DOUB Y N 9  
1JU C2  C16 SING Y N 10 
1JU C2  C1  SING N N 11 
1JU C1  N12 SING N N 12 
1JU C7  C8  SING N N 13 
1JU C7  C6  SING N N 14 
1JU C9  C8  DOUB Y N 15 
1JU C9  C11 SING Y N 16 
1JU N12 C11 SING Y N 17 
1JU N12 C13 SING Y N 18 
1JU C8  C4  SING Y N 19 
1JU C11 C14 DOUB Y N 20 
1JU C6  C5  SING N N 21 
1JU C13 N15 DOUB Y N 22 
1JU C5  C3  SING N N 23 
1JU C14 N15 SING Y N 24 
1JU C14 C10 SING Y N 25 
1JU C4  C10 DOUB Y N 26 
1JU C4  C3  SING N N 27 
1JU C1  H1  SING N N 28 
1JU C1  H2  SING N N 29 
1JU C3  H3  SING N N 30 
1JU C3  H4  SING N N 31 
1JU C5  H5  SING N N 32 
1JU C5  H6  SING N N 33 
1JU C6  H7  SING N N 34 
1JU C6  H8  SING N N 35 
1JU C7  H9  SING N N 36 
1JU C7  H10 SING N N 37 
1JU C9  H11 SING N N 38 
1JU C10 H12 SING N N 39 
1JU C13 H13 SING N N 40 
1JU C16 H14 SING N N 41 
1JU C17 H15 SING N N 42 
1JU C20 H16 SING N N 43 
1JU C23 H17 SING N N 44 
1JU C20 H18 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 
1JU SMILES           ACDLabs              12.01 "O1c2ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5"                                                                               
1JU InChI            InChI                1.03  "InChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2" 
1JU InChIKey         InChI                1.03  GFWJMMLPXBFICR-UHFFFAOYSA-N                                                                                           
1JU SMILES_CANONICAL CACTVS               3.370 "C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1"                                                                                 
1JU SMILES           CACTVS               3.370 "C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1"                                                                                 
1JU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2"                                                                               
1JU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2"                                                                               
# 
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 
1JU "SYSTEMATIC NAME" ACDLabs              12.01 "1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole" 
1JU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(1,3-benzodioxol-5-ylmethyl)-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 
1JU "Create component" 2013-02-21 RCSB 
1JU "Initial release"  2014-07-23 RCSB 
# 
