data_JZJ
# 
_chem_comp.id                                    JZJ 
_chem_comp.name                                  "(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-05 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        354.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZJ 
_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        3K3I 
_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 
JZJ N1  N1  N  0 1 N N N 2.146  3.752 -17.710 4.056  1.708  -0.049 N1  JZJ 1  
JZJ N3  N3  N  0 1 Y N N -0.012 2.881 -15.177 0.623  0.392  -0.324 N3  JZJ 2  
JZJ C4  C4  C  0 1 Y N N 1.194  3.360 -15.543 1.698  1.113  -0.163 C4  JZJ 3  
JZJ C5  C5  C  0 1 Y N N 3.910  2.198 -18.535 5.805  0.011  -0.205 C5  JZJ 4  
JZJ C6  C6  C  0 1 Y N N 4.251  1.919 -17.207 4.885  -0.936 0.191  C6  JZJ 5  
JZJ C7  C7  C  0 1 Y N N 4.738  1.716 -19.577 7.149  -0.324 -0.279 C7  JZJ 6  
JZJ C8  C8  C  0 1 Y N N 5.377  1.166 -16.880 5.307  -2.219 0.508  C8  JZJ 7  
JZJ C10 C10 C  0 1 Y N N 6.181  0.680 -17.917 6.645  -2.551 0.432  C10 JZJ 8  
JZJ C13 C13 C  0 1 Y N N -1.796 3.510 -13.471 -1.865 0.655  0.027  C13 JZJ 9  
JZJ C15 C15 C  0 1 Y N N -2.434 4.581 -12.823 -2.175 -0.628 -0.420 C15 JZJ 10 
JZJ C17 C17 C  0 1 Y N N -3.650 4.338 -12.157 -3.489 -1.051 -0.438 C17 JZJ 11 
JZJ BR  BR  BR 0 0 N N N -5.769 2.753 -11.162 -6.295 -0.788 -0.040 BR  JZJ 12 
JZJ C18 C18 C  0 1 Y N N -4.153 3.040 -12.154 -4.497 -0.203 -0.013 C18 JZJ 13 
JZJ C14 C14 C  0 1 Y N N -2.305 2.207 -13.421 -2.883 1.505  0.453  C14 JZJ 14 
JZJ C16 C16 C  0 1 Y N N -3.499 1.965 -12.742 -4.193 1.072  0.432  C16 JZJ 15 
JZJ C11 C11 C  0 1 Y N N -0.495 3.700 -14.186 -0.453 1.112  0.054  C11 JZJ 16 
JZJ N2  N2  N  0 1 Y N N 1.533  4.431 -14.755 1.347  2.323  0.324  N2  JZJ 17 
JZJ C12 C12 C  0 1 Y N N 0.481  4.652 -13.906 -0.013 2.330  0.463  C12 JZJ 18 
JZJ C1  C1  C  0 1 N N S 2.009  2.761 -16.607 3.104  0.668  -0.471 C1  JZJ 19 
JZJ C2  C2  C  0 1 N N N 2.682  3.020 -18.903 5.394  1.413  -0.570 C2  JZJ 20 
JZJ C3  C3  C  0 1 N N N 3.384  2.417 -16.052 3.416  -0.616 0.299  C3  JZJ 21 
JZJ C9  C9  C  0 1 Y N N 5.847  0.945 -19.237 7.569  -1.600 0.038  C9  JZJ 22 
JZJ HN1 HN1 H  0 1 N N N 1.257  4.156 -17.924 3.746  2.622  -0.344 HN1 JZJ 23 
JZJ H7  H7  H  0 1 N N N 4.515  1.940 -20.610 7.871  0.418  -0.586 H7  JZJ 24 
JZJ H8  H8  H  0 1 N N N 5.624  0.962 -15.849 4.586  -2.961 0.815  H8  JZJ 25 
JZJ H10 H10 H  0 1 N N N 7.062  0.098 -17.690 6.970  -3.551 0.680  H10 JZJ 26 
JZJ H15 H15 H  0 1 N N N -2.000 5.570 -12.836 -1.390 -1.291 -0.752 H15 JZJ 27 
JZJ H17 H17 H  0 1 N N N -4.179 5.138 -11.661 -3.731 -2.045 -0.784 H17 JZJ 28 
JZJ H14 H14 H  0 1 N N N -1.778 1.397 -13.904 -2.647 2.500  0.801  H14 JZJ 29 
JZJ H16 H16 H  0 1 N N N -3.905 0.966 -12.675 -4.983 1.730  0.763  H16 JZJ 30 
JZJ HN2 HN2 H  0 1 N N N 2.386  4.951 -14.793 1.949  3.054  0.535  HN2 JZJ 31 
JZJ H12 H12 H  0 1 N N N 0.420  5.426 -13.155 -0.620 3.145  0.828  H12 JZJ 32 
JZJ H1  H1  H  0 1 N N N 1.533  1.844 -16.984 3.206  0.490  -1.541 H1  JZJ 33 
JZJ H2  H2  H  0 1 N N N 1.903  2.345 -19.288 5.390  1.516  -1.655 H2  JZJ 34 
JZJ H2A H2A H  0 1 N N N 2.961  3.752 -19.675 6.109  2.119  -0.147 H2A JZJ 35 
JZJ H3  H3  H  0 1 N N N 3.294  1.633 -15.286 2.835  -1.439 -0.119 H3  JZJ 36 
JZJ H3A H3A H  0 1 N N N 3.840  3.310 -15.599 3.150  -0.484 1.347  H3A JZJ 37 
JZJ H9  H9  H  0 1 N N N 6.466  0.541 -20.025 8.616  -1.855 -0.020 H9  JZJ 38 
# 
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 
JZJ N1  C1  SING N N 1  
JZJ N1  C2  SING N N 2  
JZJ N3  C4  DOUB Y N 3  
JZJ N3  C11 SING Y N 4  
JZJ C4  N2  SING Y N 5  
JZJ C4  C1  SING N N 6  
JZJ C5  C6  DOUB Y N 7  
JZJ C5  C7  SING Y N 8  
JZJ C5  C2  SING N N 9  
JZJ C6  C8  SING Y N 10 
JZJ C6  C3  SING N N 11 
JZJ C7  C9  DOUB Y N 12 
JZJ C8  C10 DOUB Y N 13 
JZJ C10 C9  SING Y N 14 
JZJ C13 C15 DOUB Y N 15 
JZJ C13 C14 SING Y N 16 
JZJ C13 C11 SING Y N 17 
JZJ C15 C17 SING Y N 18 
JZJ C17 C18 DOUB Y N 19 
JZJ BR  C18 SING N N 20 
JZJ C18 C16 SING Y N 21 
JZJ C14 C16 DOUB Y N 22 
JZJ C11 C12 DOUB Y N 23 
JZJ N2  C12 SING Y N 24 
JZJ C1  C3  SING N N 25 
JZJ N1  HN1 SING N N 26 
JZJ C7  H7  SING N N 27 
JZJ C8  H8  SING N N 28 
JZJ C10 H10 SING N N 29 
JZJ C15 H15 SING N N 30 
JZJ C17 H17 SING N N 31 
JZJ C14 H14 SING N N 32 
JZJ C16 H16 SING N N 33 
JZJ N2  HN2 SING N N 34 
JZJ C12 H12 SING N N 35 
JZJ C1  H1  SING N N 36 
JZJ C2  H2  SING N N 37 
JZJ C2  H2A SING N N 38 
JZJ C3  H3  SING N N 39 
JZJ C3  H3A SING N N 40 
JZJ C9  H9  SING N N 41 
# 
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 
JZJ SMILES           ACDLabs              11.02 "Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4"                                                                                                  
JZJ SMILES_CANONICAL CACTVS               3.352 "Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3"                                                                                          
JZJ SMILES           CACTVS               3.352 "Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3"                                                                                            
JZJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br"                                                                                       
JZJ SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br"                                                                                           
JZJ InChI            InChI                1.03  "InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1" 
JZJ InChIKey         InChI                1.03  ZBOUSWQJXIKQSX-INIZCTEOSA-N                                                                                                            
# 
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 
JZJ "SYSTEMATIC NAME" ACDLabs              11.02 "(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline" 
JZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JZJ "Create component"     2009-10-05 RCSB 
JZJ "Modify aromatic_flag" 2011-06-04 RCSB 
JZJ "Modify descriptor"    2011-06-04 RCSB 
# 
