data_L47
# 
_chem_comp.id                                    L47 
_chem_comp.name                                  3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-07 
_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                        314.766 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L47 
_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        1YRS 
_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 
L47 C1   C1   C  0 1 Y N N 21.549 16.756 105.711 -3.957 -2.769 0.260  C1   L47 1  
L47 C2   C2   C  0 1 Y N N 20.405 16.531 106.571 -2.711 -2.228 0.494  C2   L47 2  
L47 C3   C3   C  0 1 Y N N 20.492 15.444 107.524 -2.480 -0.875 0.234  C3   L47 3  
L47 C4   C4   C  0 1 Y N N 21.692 14.612 107.566 -3.518 -0.078 -0.257 C4   L47 4  
L47 C5   C5   C  0 1 Y N N 22.842 14.836 106.727 -4.759 -0.636 -0.492 C5   L47 5  
L47 C6   C6   C  0 1 Y N N 22.742 15.923 105.794 -4.979 -1.976 -0.232 C6   L47 6  
L47 C11  C11  C  0 1 N N N 19.360 15.191 108.447 -1.150 -0.289 0.482  C11  L47 7  
L47 N12  N12  N  0 1 N N N 18.319 16.004 108.729 -0.830 0.942  0.278  N12  L47 8  
L47 N13  N13  N  0 1 N N N 17.513 15.549 109.622 0.493  1.246  0.593  N13  L47 9  
L47 C14  C14  C  0 1 N N S 17.931 14.266 110.221 1.159  0.027  1.078  C14  L47 10 
L47 C15  C15  C  0 1 N N N 18.915 13.950 109.178 0.049  -1.040 1.016  C15  L47 11 
L47 C18  C18  C  0 1 Y N N 17.953 13.810 111.617 2.310  -0.352 0.182  C18  L47 12 
L47 C20  C20  C  0 1 N N N 16.399 16.240 109.933 1.069  2.458  0.468  C20  L47 13 
L47 C21  C21  C  0 1 N N N 15.176 15.392 110.265 0.267  3.625  -0.049 C21  L47 14 
L47 O25  O25  O  0 1 N N N 16.334 17.466 109.850 2.234  2.610  0.773  O25  L47 15 
L47 C26  C26  C  0 1 Y N N 19.026 14.315 112.445 2.231  -0.121 -1.180 C26  L47 16 
L47 C27  C27  C  0 1 Y N N 19.114 13.994 113.849 3.285  -0.468 -2.004 C27  L47 17 
L47 C28  C28  C  0 1 Y N N 18.092 13.128 114.386 4.420  -1.046 -1.470 C28  L47 18 
L47 C29  C29  C  0 1 Y N N 17.042 12.590 113.548 4.502  -1.278 -0.105 C29  L47 19 
L47 C30  C30  C  0 1 Y N N 16.939 12.920 112.147 3.445  -0.925 0.721  C30  L47 20 
L47 CL35 CL35 CL 0 0 N N N 21.632 13.245 108.595 -3.244 1.605  -0.584 CL35 L47 21 
L47 O36  O36  O  0 1 N N N 16.137 11.721 114.115 5.618  -1.847 0.423  O36  L47 22 
L47 H1   H1   H  0 1 N N N 21.510 17.578 104.977 -4.137 -3.815 0.461  H1   L47 23 
L47 H2   H2   H  0 1 N N N 19.503 17.162 106.502 -1.914 -2.849 0.877  H2   L47 24 
L47 H5   H5   H  0 1 N N N 23.748 14.210 106.795 -5.561 -0.023 -0.876 H5   L47 25 
L47 H6   H6   H  0 1 N N N 23.598 16.122 105.128 -5.953 -2.406 -0.413 H6   L47 26 
L47 H14  H14  H  0 1 N N N 17.121 13.575 110.554 1.502  0.165  2.103  H14  L47 27 
L47 H151 1H15 H  0 0 N N N 18.529 13.177 108.473 -0.160 -1.437 2.009  H151 L47 28 
L47 H152 2H15 H  0 0 N N N 19.783 13.386 109.592 0.332  -1.843 0.334  H152 L47 29 
L47 H211 1H21 H  0 0 N N N 14.254 15.963 110.522 0.356  3.673  -1.135 H211 L47 30 
L47 H212 2H21 H  0 0 N N N 14.965 14.681 109.431 -0.780 3.496  0.225  H212 L47 31 
L47 H213 3H21 H  0 0 N N N 15.419 14.671 111.080 0.646  4.548  0.388  H213 L47 32 
L47 H26  H26  H  0 1 N N N 19.797 14.961 111.994 1.344  0.330  -1.599 H26  L47 33 
L47 H27  H27  H  0 1 N N N 19.924 14.392 114.482 3.221  -0.287 -3.067 H27  L47 34 
L47 H28  H28  H  0 1 N N N 18.113 12.872 115.458 5.243  -1.318 -2.115 H28  L47 35 
L47 H30  H30  H  0 1 N N N 16.130 12.514 111.516 3.507  -1.104 1.785  H30  L47 36 
L47 H36  H36  H  0 1 N N N 15.447 11.367 113.564 6.218  -1.124 0.652  H36  L47 37 
# 
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 
L47 C1  C2   DOUB Y N 1  
L47 C1  C6   SING Y N 2  
L47 C1  H1   SING N N 3  
L47 C2  C3   SING Y N 4  
L47 C2  H2   SING N N 5  
L47 C3  C4   DOUB Y N 6  
L47 C3  C11  SING N N 7  
L47 C4  C5   SING Y N 8  
L47 C4  CL35 SING N N 9  
L47 C5  C6   DOUB Y N 10 
L47 C5  H5   SING N N 11 
L47 C6  H6   SING N N 12 
L47 C11 N12  DOUB N N 13 
L47 C11 C15  SING N N 14 
L47 N12 N13  SING N N 15 
L47 N13 C14  SING N N 16 
L47 N13 C20  SING N N 17 
L47 C14 C15  SING N N 18 
L47 C14 C18  SING N N 19 
L47 C14 H14  SING N N 20 
L47 C15 H151 SING N N 21 
L47 C15 H152 SING N N 22 
L47 C18 C26  DOUB Y N 23 
L47 C18 C30  SING Y N 24 
L47 C20 C21  SING N N 25 
L47 C20 O25  DOUB N N 26 
L47 C21 H211 SING N N 27 
L47 C21 H212 SING N N 28 
L47 C21 H213 SING N N 29 
L47 C26 C27  SING Y N 30 
L47 C26 H26  SING N N 31 
L47 C27 C28  DOUB Y N 32 
L47 C27 H27  SING N N 33 
L47 C28 C29  SING Y N 34 
L47 C28 H28  SING N N 35 
L47 C29 C30  DOUB Y N 36 
L47 C29 O36  SING N N 37 
L47 C30 H30  SING N N 38 
L47 O36 H36  SING N N 39 
# 
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 
L47 SMILES           ACDLabs              10.04 O=C(N3N=C(c1ccccc1Cl)CC3c2cc(O)ccc2)C                                                                                   
L47 InChI            InChI                1.02b InChI=1/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1 
L47 InChIKey         InChI                1.02b QBZAPFWYAPXRGQ-KRWDZBQOBZ                                                                                               
L47 SMILES_CANONICAL CACTVS               3.341 CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl                                                                               
L47 SMILES           CACTVS               3.341 CC(=O)N1N=C(C[CH]1c2cccc(O)c2)c3ccccc3Cl                                                                                
L47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N1[C@@H](CC(=N1)c2ccccc2Cl)c3cccc(c3)O                                                                            
L47 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)N1C(CC(=N1)c2ccccc2Cl)c3cccc(c3)O                                                                                 
# 
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 
L47 "SYSTEMATIC NAME" ACDLabs              10.04 3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol          
L47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone 
# 
