data_KJ2
# 
_chem_comp.id                                    KJ2 
_chem_comp.name                                  4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        359.807 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KJ2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BRE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
KJ2 C1   C1   C  0 1 Y N N 15.667 19.661 15.909 2.350  -1.008 -2.508 C1   KJ2 1  
KJ2 C2   C2   C  0 1 Y N N 15.364 20.749 16.713 2.018  0.257  -2.975 C2   KJ2 2  
KJ2 C3   C3   C  0 1 Y N N 16.947 19.144 15.959 1.371  -1.834 -1.975 C3   KJ2 3  
KJ2 C4   C4   C  0 1 Y N N 17.920 19.705 16.785 0.059  -1.398 -1.903 C4   KJ2 4  
KJ2 C5   C5   C  0 1 Y N N 17.633 20.813 17.593 -0.277 -0.124 -2.379 C5   KJ2 5  
KJ2 C6   C6   C  0 1 Y N N 16.336 21.289 17.514 0.714  0.701  -2.913 C6   KJ2 6  
KJ2 O7   O7   O  0 1 N N N 19.162 19.123 16.771 -0.899 -2.206 -1.382 O7   KJ2 7  
KJ2 O8   O8   O  0 1 N N N 14.766 19.075 15.080 3.637  -1.439 -2.572 O8   KJ2 8  
KJ2 CL9  CL9  CL 0 0 N N N 13.801 21.466 16.746 3.250  1.284  -3.639 CL9  KJ2 9  
KJ2 C10  C10  C  0 1 Y N N 18.651 21.396 18.415 -1.675 0.346  -2.310 C10  KJ2 10 
KJ2 C11  C11  C  0 1 Y N N 19.159 22.705 18.486 -2.445 0.482  -1.163 C11  KJ2 11 
KJ2 N12  N12  N  0 1 Y N N 20.226 21.471 19.945 -3.708 1.096  -2.860 N12  KJ2 12 
KJ2 C13  C13  C  0 1 Y N N 20.128 22.710 19.442 -3.707 0.958  -1.561 C13  KJ2 13 
KJ2 N14  N14  N  0 1 Y N N 19.338 20.654 19.336 -2.457 0.719  -3.362 N14  KJ2 14 
KJ2 C15  C15  C  0 1 Y N N 18.669 23.743 17.657 -2.015 0.188  0.224  C15  KJ2 15 
KJ2 C16  C16  C  0 1 Y N N 18.855 23.861 16.281 -2.693 -0.769 0.977  C16  KJ2 16 
KJ2 C17  C17  C  0 1 Y N N 18.334 24.906 15.537 -2.289 -1.041 2.268  C17  KJ2 17 
KJ2 C18  C18  C  0 1 Y N N 17.387 25.823 17.500 -0.536 0.594  2.072  C18  KJ2 18 
KJ2 C19  C19  C  0 1 Y N N 17.911 24.770 18.244 -0.931 0.867  0.779  C19  KJ2 19 
KJ2 C20  C20  C  0 1 Y N N 17.591 25.903 16.144 -1.210 -0.363 2.817  C20  KJ2 20 
KJ2 O21  O21  O  0 1 N N N 17.099 26.904 15.438 -0.815 -0.634 4.089  O21  KJ2 21 
KJ2 C22  C22  C  0 1 N N N 16.030 26.673 14.649 0.303  0.211  4.363  C22  KJ2 22 
KJ2 C23  C23  C  0 1 N N N 14.917 27.732 14.838 0.799  -0.044 5.787  C23  KJ2 23 
KJ2 C24  C24  C  0 1 N N N 14.974 28.864 13.781 1.998  0.860  6.081  C24  KJ2 24 
KJ2 N25  N25  N  0 1 N N N 14.437 30.100 14.275 2.474  0.615  7.448  N25  KJ2 25 
KJ2 H3   H3   H  0 1 N N N 17.204 18.272 15.334 1.633  -2.818 -1.613 H3   KJ2 26 
KJ2 H6   H6   H  0 1 N N N 16.067 22.159 18.136 0.460  1.685  -3.277 H6   KJ2 27 
KJ2 H7   H7   H  0 1 N N N 19.825 19.505 17.334 -0.934 -2.022 -0.433 H7   KJ2 28 
KJ2 H8   H8   H  0 1 N N N 14.974 18.329 14.529 4.061  -1.175 -1.744 H8   KJ2 29 
KJ2 H13  H13  H  0 1 N N N 20.729 23.582 19.750 -4.536 1.173  -0.903 H13  KJ2 30 
KJ2 H14  H14  H  0 1 N N N 19.204 19.661 19.529 -2.192 0.727  -4.295 H14  KJ2 31 
KJ2 H16  H16  H  0 1 N N N 19.444 23.087 15.761 -3.532 -1.297 0.551  H16  KJ2 32 
KJ2 H17  H17  H  0 1 N N N 18.513 24.944 14.449 -2.814 -1.783 2.852  H17  KJ2 33 
KJ2 H18  H18  H  0 1 N N N 16.799 26.606 18.007 0.303  1.120  2.502  H18  KJ2 34 
KJ2 H19  H19  H  0 1 N N N 17.725 24.741 19.331 -0.403 1.609  0.198  H19  KJ2 35 
KJ2 H221 1H22 H  0 0 N N N 15.634 25.642 14.801 0.003  1.254  4.264  H221 KJ2 36 
KJ2 H222 2H22 H  0 0 N N N 16.331 26.593 13.578 1.104  -0.004 3.655  H222 KJ2 37 
KJ2 H231 1H23 H  0 0 N N N 14.937 28.150 15.871 1.099  -1.087 5.886  H231 KJ2 38 
KJ2 H232 2H23 H  0 0 N N N 13.910 27.253 14.855 -0.000 0.171  6.495  H232 KJ2 39 
KJ2 H241 1H24 H  0 0 N N N 14.471 28.556 12.835 1.698  1.903  5.982  H241 KJ2 40 
KJ2 H242 2H24 H  0 0 N N N 16.011 29.002 13.395 2.798  0.644  5.373  H242 KJ2 41 
KJ2 H251 1H25 H  0 0 N N N 14.485 31.115 14.185 3.260  1.230  7.596  H251 KJ2 42 
KJ2 H252 2H25 H  0 0 N N N 14.412 30.725 15.080 1.742  0.924  8.070  H252 KJ2 43 
# 
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 
KJ2 C1  C2   DOUB Y N 1  
KJ2 C1  C3   SING Y N 2  
KJ2 C1  O8   SING N N 3  
KJ2 C2  C6   SING Y N 4  
KJ2 C2  CL9  SING N N 5  
KJ2 C3  C4   DOUB Y N 6  
KJ2 C3  H3   SING N N 7  
KJ2 C4  C5   SING Y N 8  
KJ2 C4  O7   SING N N 9  
KJ2 C5  C6   DOUB Y N 10 
KJ2 C5  C10  SING N N 11 
KJ2 C6  H6   SING N N 12 
KJ2 O7  H7   SING N N 13 
KJ2 O8  H8   SING N N 14 
KJ2 C10 C11  DOUB Y N 15 
KJ2 C10 N14  SING Y N 16 
KJ2 C11 C13  SING Y N 17 
KJ2 C11 C15  SING N N 18 
KJ2 N12 C13  DOUB Y N 19 
KJ2 N12 N14  SING Y N 20 
KJ2 C13 H13  SING N N 21 
KJ2 N14 H14  SING N N 22 
KJ2 C15 C16  DOUB Y N 23 
KJ2 C15 C19  SING Y N 24 
KJ2 C16 C17  SING Y N 25 
KJ2 C16 H16  SING N N 26 
KJ2 C17 C20  DOUB Y N 27 
KJ2 C17 H17  SING N N 28 
KJ2 C18 C19  DOUB Y N 29 
KJ2 C18 C20  SING Y N 30 
KJ2 C18 H18  SING N N 31 
KJ2 C19 H19  SING N N 32 
KJ2 C20 O21  SING N N 33 
KJ2 O21 C22  SING N N 34 
KJ2 C22 C23  SING N N 35 
KJ2 C22 H221 SING N N 36 
KJ2 C22 H222 SING N N 37 
KJ2 C23 C24  SING N N 38 
KJ2 C23 H231 SING N N 39 
KJ2 C23 H232 SING N N 40 
KJ2 C24 N25  SING N N 41 
KJ2 C24 H241 SING N N 42 
KJ2 C24 H242 SING N N 43 
KJ2 N25 H251 SING N N 44 
KJ2 N25 H252 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 
KJ2 SMILES           ACDLabs              10.04 Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)cc2)c3                                                                                                    
KJ2 InChI            InChI                1.02b InChI=1/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)/f/h22H 
KJ2 InChIKey         InChI                1.02b XDDGJOIYZAMLBW-QWOVJGMICE                                                                                                                     
KJ2 SMILES_CANONICAL CACTVS               3.341 NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O                                                                                                     
KJ2 SMILES           CACTVS               3.341 NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)c(O)cc3O                                                                                                     
KJ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN                                                                                                     
KJ2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN                                                                                                     
# 
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 
KJ2 "SYSTEMATIC NAME" ACDLabs              10.04 4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol  
KJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-[4-(3-aminopropoxy)phenyl]-2H-pyrazol-3-yl]-6-chloro-benzene-1,3-diol 
# 
