data_ZZE
# 
_chem_comp.id                                    ZZE 
_chem_comp.name                                  "5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile " 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-27 
_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                        310.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZE 
_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        2WON 
_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 
ZZE C1   C1   C 0 1 Y N N 8.906  12.305 16.861 -0.876 0.603  0.810  C1   ZZE 1  
ZZE C2   C2   C 0 1 Y N N 7.613  12.340 16.305 -1.773 -0.390 0.590  C2   ZZE 2  
ZZE C3   C3   C 0 1 Y N N 9.886  12.835 15.956 -1.378 1.774  0.228  C3   ZZE 3  
ZZE O4   O4   O 0 1 N N N 9.133  11.745 18.158 0.303  0.483  1.482  O4   ZZE 4  
ZZE N5   N5   N 0 1 Y N N 7.844  12.903 15.095 -2.810 0.142  -0.109 N5   ZZE 5  
ZZE C6   C6   C 0 1 N N N 6.287  11.862 16.935 -1.645 -1.822 1.040  C6   ZZE 6  
ZZE N7   N7   N 0 1 Y N N 9.168  13.200 14.911 -2.534 1.499  -0.321 N7   ZZE 7  
ZZE C8   C8   C 0 1 N N N 11.389 12.958 16.113 -0.704 3.122  0.234  C8   ZZE 8  
ZZE C9   C9   C 0 1 Y N N 9.420  12.280 19.371 1.412  0.150  0.771  C9   ZZE 9  
ZZE C10  C10  C 0 1 N N N 6.864  13.172 14.114 -4.004 -0.576 -0.561 C10  ZZE 10 
ZZE C11  C11  C 0 1 N N N 6.367  10.561 17.487 -0.935 -2.635 -0.045 C11  ZZE 11 
ZZE C12  C12  C 0 1 N N N 12.072 13.148 14.720 0.191  3.250  -1.001 C12  ZZE 12 
ZZE C13  C13  C 0 1 Y N N 9.358  11.418 20.589 2.632  0.018  1.415  C13  ZZE 13 
ZZE C14  C14  C 0 1 Y N N 9.780  13.634 19.394 1.319  -0.062 -0.596 C14  ZZE 14 
ZZE C15  C15  C 0 1 N N N 6.434  11.764 13.531 -5.086 -0.498 0.519  C15  ZZE 15 
ZZE C16  C16  C 0 1 Y N N 9.686  12.065 21.848 3.774  -0.324 0.688  C16  ZZE 16 
ZZE C17  C17  C 0 1 Y N N 10.058 14.206 20.645 2.456  -0.405 -1.330 C17  ZZE 17 
ZZE O18  O18  O 0 1 N N N 5.771  11.837 12.236 -6.251 -1.198 0.078  O18  ZZE 18 
ZZE C19  C19  C 0 1 Y N N 10.022 13.465 21.921 3.686  -0.533 -0.687 C19  ZZE 19 
ZZE C20  C20  C 0 1 N N N 9.632  11.323 23.032 5.034  -0.460 1.355  C20  ZZE 20 
ZZE C21  C21  C 0 1 N N N 10.371 15.549 20.356 2.358  -0.623 -2.742 C21  ZZE 21 
ZZE N22  N22  N 0 1 N N N 9.584  10.695 24.036 6.034  -0.567 1.883  N22  ZZE 22 
ZZE N23  N23  N 0 1 N N N 10.635 16.690 20.109 2.281  -0.797 -3.862 N23  ZZE 23 
ZZE H61C H61C H 0 0 N N N 6.017  12.561 17.740 -1.065 -1.863 1.962  H61C ZZE 24 
ZZE H62C H62C H 0 0 N N N 5.535  11.833 16.133 -2.637 -2.239 1.216  H62C ZZE 25 
ZZE H81C H81C H 0 0 N N N 11.615 13.828 16.747 -1.460 3.907  0.218  H81C ZZE 26 
ZZE H82C H82C H 0 0 N N N 11.775 12.038 16.576 -0.097 3.220  1.134  H82C ZZE 27 
ZZE H101 H101 H 0 0 N N N 6.000  13.688 14.559 -4.375 -0.123 -1.480 H101 ZZE 28 
ZZE H102 H102 H 0 0 N N N 7.255  13.831 13.325 -3.752 -1.620 -0.747 H102 ZZE 29 
ZZE H111 H111 H 0 0 N N N 6.388  9.819  16.676 -1.515 -2.595 -0.967 H111 ZZE 30 
ZZE H112 H112 H 0 0 N N N 7.284  10.473 18.087 0.057  -2.219 -0.220 H112 ZZE 31 
ZZE H113 H113 H 0 0 N N N 5.491  10.380 18.127 -0.842 -3.671 0.280  H113 ZZE 32 
ZZE H121 H121 H 0 0 N N N 11.301 13.193 13.936 -0.416 3.151  -1.901 H121 ZZE 33 
ZZE H122 H122 H 0 0 N N N 12.650 14.084 14.720 0.679  4.224  -0.997 H122 ZZE 34 
ZZE H123 H123 H 0 0 N N N 12.746 12.301 14.524 0.947  2.464  -0.984 H123 ZZE 35 
ZZE H13  H13  H 0 1 N N N 9.085  10.374 20.537 2.700  0.181  2.481  H13  ZZE 36 
ZZE H14  H14  H 0 1 N N N 9.841  14.214 18.485 0.365  0.038  -1.093 H14  ZZE 37 
ZZE H151 H151 H 0 0 N N N 7.341  11.153 13.414 -4.715 -0.951 1.438  H151 ZZE 38 
ZZE H152 H152 H 0 0 N N N 5.711  11.331 14.238 -5.338 0.546  0.705  H152 ZZE 39 
ZZE H18  H18  H 0 1 N N N 4.830  11.853 12.362 -6.979 -1.190 0.714  H18  ZZE 40 
ZZE H19  H19  H 0 1 N N N 10.237 13.948 22.863 4.567  -0.797 -1.252 H19  ZZE 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 
ZZE C1  C2   DOUB Y N 1  
ZZE C1  C3   SING Y N 2  
ZZE C1  O4   SING N N 3  
ZZE C2  N5   SING Y N 4  
ZZE C2  C6   SING N N 5  
ZZE C3  N7   DOUB Y N 6  
ZZE C3  C8   SING N N 7  
ZZE O4  C9   SING N N 8  
ZZE N5  N7   SING Y N 9  
ZZE N5  C10  SING N N 10 
ZZE C6  C11  SING N N 11 
ZZE C8  C12  SING N N 12 
ZZE C9  C13  SING Y N 13 
ZZE C9  C14  DOUB Y N 14 
ZZE C10 C15  SING N N 15 
ZZE C13 C16  DOUB Y N 16 
ZZE C14 C17  SING Y N 17 
ZZE C15 O18  SING N N 18 
ZZE C16 C19  SING Y N 19 
ZZE C16 C20  SING N N 20 
ZZE C17 C19  DOUB Y N 21 
ZZE C17 C21  SING N N 22 
ZZE C20 N22  TRIP N N 23 
ZZE C21 N23  TRIP N N 24 
ZZE C6  H61C SING N N 25 
ZZE C6  H62C SING N N 26 
ZZE C8  H81C SING N N 27 
ZZE C8  H82C SING N N 28 
ZZE C10 H101 SING N N 29 
ZZE C10 H102 SING N N 30 
ZZE C11 H111 SING N N 31 
ZZE C11 H112 SING N N 32 
ZZE C11 H113 SING N N 33 
ZZE C12 H121 SING N N 34 
ZZE C12 H122 SING N N 35 
ZZE C12 H123 SING N N 36 
ZZE C13 H13  SING N N 37 
ZZE C14 H14  SING N N 38 
ZZE C15 H151 SING N N 39 
ZZE C15 H152 SING N N 40 
ZZE O18 H18  SING N N 41 
ZZE C19 H19  SING N N 42 
# 
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 
ZZE SMILES           ACDLabs              10.04 "N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2"                                                                       
ZZE SMILES_CANONICAL CACTVS               3.352 "CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N"                                                                       
ZZE SMILES           CACTVS               3.352 "CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N"                                                                       
ZZE SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N"                                                                     
ZZE SMILES           "OpenEye OEToolkits" 1.6.1 "CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N"                                                                     
ZZE InChI            InChI                1.03  "InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3" 
ZZE InChIKey         InChI                1.03  MCPUZZJBAHRIPO-UHFFFAOYSA-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 
ZZE "SYSTEMATIC NAME" ACDLabs              10.04 "5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile" 
ZZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZE "Create component"     2009-07-27 EBI  
ZZE "Modify aromatic_flag" 2011-06-04 RCSB 
ZZE "Modify descriptor"    2011-06-04 RCSB 
# 
