data_CT5
# 
_chem_comp.id                                    CT5 
_chem_comp.name                                  4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 N2 O4" 
_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                        352.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CT5 
_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        2BRC 
_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 
CT5 C15  C15  C 0 1 Y N N 15.832 -3.998 -6.208 -0.603 -0.467 -2.271 C15  CT5 1  
CT5 C12  C12  C 0 1 Y N N 14.587 -4.452 -5.763 0.430  -0.231 -3.173 C12  CT5 2  
CT5 O17  O17  O 0 1 N N N 14.301 -5.791 -5.677 0.588  -1.140 -4.169 O17  CT5 3  
CT5 O18  O18  O 0 1 N N N 12.319 -3.924 -4.962 2.260  1.200  -3.849 O18  CT5 4  
CT5 C16  C16  C 0 1 Y N N 13.552 -3.469 -5.403 1.234  0.885  -3.015 C16  CT5 5  
CT5 C22  C22  C 0 1 Y N N 13.860 -2.115 -5.505 1.000  1.761  -1.954 C22  CT5 6  
CT5 C20  C20  C 0 1 Y N N 15.121 -1.683 -5.940 -0.021 1.530  -1.062 C20  CT5 7  
CT5 C8   C8   C 0 1 Y N N 16.106 -2.626 -6.272 -0.837 0.410  -1.218 C8   CT5 8  
CT5 C4   C4   C 0 1 Y N N 17.463 -2.201 -6.740 -1.943 0.154  -0.265 C4   CT5 9  
CT5 C1   C1   C 0 1 Y N N 17.793 -1.365 -7.889 -3.318 0.179  -0.557 C1   CT5 10 
CT5 C7   C7   C 0 1 N N N 16.898 -0.697 -8.883 -3.926 0.479  -1.903 C7   CT5 11 
CT5 N5   N5   N 0 1 Y N N 19.135 -1.325 -7.892 -3.980 -0.094 0.534  N5   CT5 12 
CT5 C2   C2   C 0 1 Y N N 18.765 -2.576 -6.126 -1.813 -0.164 1.080  C2   CT5 13 
CT5 N3   N3   N 0 1 Y N N 19.722 -2.059 -6.829 -3.073 -0.314 1.577  N3   CT5 14 
CT5 C6   C6   C 0 1 Y N N 18.777 -3.426 -4.926 -0.549 -0.306 1.831  C6   CT5 15 
CT5 C10  C10  C 0 1 Y N N 17.894 -3.156 -3.904 -0.229 0.601  2.841  C10  CT5 16 
CT5 C14  C14  C 0 1 Y N N 17.913 -3.976 -2.805 0.951  0.464  3.540  C14  CT5 17 
CT5 C26  C26  C 0 1 N N N 16.971 -3.760 -1.648 1.296  1.446  4.631  C26  CT5 18 
CT5 C27  C27  C 0 1 N N N 15.676 -3.093 -2.071 0.744  0.940  5.965  C27  CT5 19 
CT5 C13  C13  C 0 1 Y N N 18.858 -5.086 -2.726 1.826  -0.570 3.239  C13  CT5 20 
CT5 C17  C17  C 0 1 N N N 12.914 -6.160 -5.760 1.365  -0.556 -5.209 C17  CT5 21 
CT5 O25  O25  O 0 1 N N N 18.763 -5.850 -1.608 2.988  -0.698 3.932  O25  CT5 22 
CT5 C11  C11  C 0 1 Y N N 19.738 -5.362 -3.766 1.513  -1.481 2.240  C11  CT5 23 
CT5 C18  C18  C 0 1 N N N 12.153 -5.328 -4.722 2.632  0.038  -4.582 C18  CT5 24 
CT5 C9   C9   C 0 1 Y N N 19.743 -4.525 -4.868 0.331  -1.354 1.532  C9   CT5 25 
CT5 O24  O24  O 0 1 N N N 20.591 -4.693 -5.899 0.027  -2.242 0.550  O24  CT5 26 
CT5 H15  H15  H 0 1 N N N 16.604 -4.725 -6.511 -1.231 -1.337 -2.392 H15  CT5 27 
CT5 H22  H22  H 0 1 N N N 13.096 -1.366 -5.238 1.630  2.630  -1.831 H22  CT5 28 
CT5 H20  H20  H 0 1 N N N 15.338 -0.605 -6.021 -0.192 2.215  -0.244 H20  CT5 29 
CT5 H7C1 1H7C H 0 0 N N N 17.150 -0.058 -9.761 -4.100 1.551  -1.992 H7C1 CT5 30 
CT5 H7C2 2H7C H 0 0 N N N 16.194 -0.085 -8.273 -3.245 0.154  -2.689 H7C2 CT5 31 
CT5 H7C3 3H7C H 0 0 N N N 16.261 -1.515 -9.294 -4.873 -0.051 -2.000 H7C3 CT5 32 
CT5 H3   H3   H 0 1 N N N 20.721 -2.161 -6.650 -3.301 -0.536 2.494  H3   CT5 33 
CT5 H10  H10  H 0 1 N N N 17.193 -2.306 -3.968 -0.905 1.410  3.075  H10  CT5 34 
CT5 H261 1H26 H 0 0 N N N 17.467 -3.190 -0.828 0.855  2.415  4.399  H261 CT5 35 
CT5 H262 2H26 H 0 0 N N N 16.773 -4.715 -1.108 2.379  1.546  4.700  H262 CT5 36 
CT5 H271 1H27 H 0 0 N N N 14.979 -2.933 -1.215 0.993  1.650  6.754  H271 CT5 37 
CT5 H272 2H27 H 0 0 N N N 15.180 -3.663 -2.891 -0.339 0.840  5.896  H272 CT5 38 
CT5 H273 3H27 H 0 0 N N N 15.874 -2.138 -2.611 1.184  -0.029 6.196  H273 CT5 39 
CT5 H171 1H17 H 0 0 N N N 12.748 -7.256 -5.644 0.792  0.232  -5.698 H171 CT5 40 
CT5 H172 2H17 H 0 0 N N N 12.498 -6.057 -6.789 1.638  -1.319 -5.938 H172 CT5 41 
CT5 H25  H25  H 0 1 N N N 18.162 -5.661 -0.897 3.656  -0.190 3.452  H25  CT5 42 
CT5 H11  H11  H 0 1 N N N 20.417 -6.229 -3.714 2.194  -2.288 2.012  H11  CT5 43 
CT5 H181 1H18 H 0 0 N N N 11.076 -5.612 -4.678 3.339  0.308  -5.366 H181 CT5 44 
CT5 H182 2H18 H 0 0 N N N 12.444 -5.604 -3.682 3.086  -0.690 -3.910 H182 CT5 45 
CT5 H24  H24  H 0 1 N N N 20.594 -4.118 -6.655 0.393  -1.886 -0.271 H24  CT5 46 
# 
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 
CT5 C15 C12  DOUB Y N 1  
CT5 C15 C8   SING Y N 2  
CT5 C15 H15  SING N N 3  
CT5 C12 O17  SING N N 4  
CT5 C12 C16  SING Y N 5  
CT5 O17 C17  SING N N 6  
CT5 O18 C16  SING N N 7  
CT5 O18 C18  SING N N 8  
CT5 C16 C22  DOUB Y N 9  
CT5 C22 C20  SING Y N 10 
CT5 C22 H22  SING N N 11 
CT5 C20 C8   DOUB Y N 12 
CT5 C20 H20  SING N N 13 
CT5 C8  C4   SING N N 14 
CT5 C4  C1   SING Y N 15 
CT5 C4  C2   DOUB Y N 16 
CT5 C1  C7   SING N N 17 
CT5 C1  N5   DOUB Y N 18 
CT5 C7  H7C1 SING N N 19 
CT5 C7  H7C2 SING N N 20 
CT5 C7  H7C3 SING N N 21 
CT5 N5  N3   SING Y N 22 
CT5 C2  N3   SING Y N 23 
CT5 C2  C6   SING N N 24 
CT5 N3  H3   SING N N 25 
CT5 C6  C10  DOUB Y N 26 
CT5 C6  C9   SING Y N 27 
CT5 C10 C14  SING Y N 28 
CT5 C10 H10  SING N N 29 
CT5 C14 C26  SING N N 30 
CT5 C14 C13  DOUB Y N 31 
CT5 C26 C27  SING N N 32 
CT5 C26 H261 SING N N 33 
CT5 C26 H262 SING N N 34 
CT5 C27 H271 SING N N 35 
CT5 C27 H272 SING N N 36 
CT5 C27 H273 SING N N 37 
CT5 C13 O25  SING N N 38 
CT5 C13 C11  SING Y N 39 
CT5 C17 C18  SING N N 40 
CT5 C17 H171 SING N N 41 
CT5 C17 H172 SING N N 42 
CT5 O25 H25  SING N N 43 
CT5 C11 C9   DOUB Y N 44 
CT5 C11 H11  SING N N 45 
CT5 C18 H181 SING N N 46 
CT5 C18 H182 SING N N 47 
CT5 C9  O24  SING N N 48 
CT5 O24 H24  SING N N 49 
# 
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 
CT5 SMILES           ACDLabs              10.04 O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C                                                                                                         
CT5 InChI            InChI                1.02b InChI=1/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)/f/h22H 
CT5 InChIKey         InChI                1.02b OWPMENVYXDJDOW-QWOVJGMICK                                                                                                                            
CT5 SMILES_CANONICAL CACTVS               3.341 CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3                                                                                                          
CT5 SMILES           CACTVS               3.341 CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccc4OCCOc4c3                                                                                                          
CT5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4                                                                                                      
CT5 SMILES           "OpenEye OEToolkits" 1.5.0 CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccc4c(c3)OCCO4                                                                                                      
# 
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 
CT5 "SYSTEMATIC NAME" ACDLabs              10.04 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol  
CT5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol 
# 
