data_2GJ
# 
_chem_comp.id                                    2GJ 
_chem_comp.name                                  5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        465.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2GJ 
_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        2VCI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
2GJ C25  C25  C 0 1 N N N 35.487 4.996  21.324 35.487 4.996  21.324 C25  2GJ 1  
2GJ C26  C26  C 0 1 N N N 35.986 3.560  21.079 35.986 3.560  21.079 C26  2GJ 2  
2GJ O27  O27  O 0 1 N N N 36.871 3.202  22.175 36.871 3.202  22.175 O27  2GJ 3  
2GJ C28  C28  C 0 1 N N N 36.189 3.150  23.472 36.189 3.150  23.472 C28  2GJ 4  
2GJ C29  C29  C 0 1 N N N 35.659 4.542  23.842 35.659 4.542  23.842 C29  2GJ 5  
2GJ N24  N24  N 0 1 N N N 34.957 5.202  22.705 34.957 5.202  22.705 N24  2GJ 6  
2GJ C23  C23  C 0 1 N N N 35.146 6.638  22.949 35.146 6.638  22.949 C23  2GJ 7  
2GJ C20  C20  C 0 1 Y N N 34.097 7.199  23.899 34.097 7.199  23.899 C20  2GJ 8  
2GJ C21  C21  C 0 1 Y N N 32.733 7.052  23.582 32.733 7.052  23.582 C21  2GJ 9  
2GJ C22  C22  C 0 1 Y N N 31.772 7.555  24.455 31.772 7.555  24.455 C22  2GJ 10 
2GJ C19  C19  C 0 1 Y N N 34.516 7.838  25.077 34.516 7.838  25.077 C19  2GJ 11 
2GJ C18  C18  C 0 1 Y N N 33.558 8.341  25.953 33.558 8.341  25.953 C18  2GJ 12 
2GJ C7   C7   C 0 1 Y N N 32.188 8.203  25.638 32.188 8.203  25.638 C7   2GJ 13 
2GJ C3   C3   C 0 1 Y N N 31.192 8.761  26.474 31.192 8.761  26.474 C3   2GJ 14 
2GJ C2   C2   C 0 1 Y N N 30.816 8.359  27.739 30.816 8.359  27.739 C2   2GJ 15 
2GJ C8   C8   C 0 1 N N N 31.467 7.214  28.518 31.467 7.214  28.518 C8   2GJ 16 
2GJ O9   O9   O 0 1 N N N 32.085 6.347  27.892 32.085 6.347  27.892 O9   2GJ 17 
2GJ N10  N10  N 0 1 N N N 31.318 7.332  29.873 31.318 7.332  29.873 N10  2GJ 18 
2GJ C11  C11  C 0 1 N N N 31.807 6.448  30.956 31.807 6.448  30.956 C11  2GJ 19 
2GJ C12  C12  C 0 1 N N N 33.017 5.636  30.497 33.017 5.636  30.497 C12  2GJ 20 
2GJ N1   N1   N 0 1 Y N N 29.822 9.160  28.159 29.822 9.160  28.159 N1   2GJ 21 
2GJ O5   O5   O 0 1 Y N N 29.523 10.156 27.150 29.523 10.156 27.150 O5   2GJ 22 
2GJ C4   C4   C 0 1 Y N N 30.381 9.876  26.129 30.381 9.876  26.129 C4   2GJ 23 
2GJ C6   C6   C 0 1 Y N N 30.447 10.553 24.909 30.447 10.553 24.909 C6   2GJ 24 
2GJ C13  C13  C 0 1 Y N N 31.725 10.864 24.510 31.725 10.864 24.510 C13  2GJ 25 
2GJ C14  C14  C 0 1 Y N N 31.969 11.515 23.322 31.969 11.515 23.322 C14  2GJ 26 
2GJ C30  C30  C 0 1 N N N 33.381 11.907 22.972 33.381 11.907 22.972 C30  2GJ 27 
2GJ C32  C32  C 0 1 N N N 33.437 13.273 23.687 33.437 13.273 23.687 C32  2GJ 28 
2GJ C31  C31  C 0 1 N N N 34.461 10.945 23.498 34.461 10.945 23.498 C31  2GJ 29 
2GJ C15  C15  C 0 1 Y N N 30.898 11.895 22.519 30.898 11.895 22.519 C15  2GJ 30 
2GJ O34  O34  O 0 1 N N N 31.136 12.534 21.348 31.136 12.534 21.348 O34  2GJ 31 
2GJ C16  C16  C 0 1 Y N N 29.595 11.577 22.921 29.595 11.577 22.921 C16  2GJ 32 
2GJ C17  C17  C 0 1 Y N N 29.347 10.902 24.102 29.347 10.902 24.102 C17  2GJ 33 
2GJ O33  O33  O 0 1 N N N 28.058 10.636 24.429 28.058 10.636 24.429 O33  2GJ 34 
2GJ H251 1H25 H 0 0 N N N 36.330 5.686  21.171 36.330 5.686  21.171 H251 2GJ 35 
2GJ H252 2H25 H 0 0 N N N 34.662 5.184  20.621 34.662 5.184  20.621 H252 2GJ 36 
2GJ H261 1H26 H 0 0 N N N 35.133 2.866  21.042 35.133 2.866  21.042 H261 2GJ 37 
2GJ H262 2H26 H 0 0 N N N 36.521 3.499  20.120 36.521 3.499  20.120 H262 2GJ 38 
2GJ H281 1H28 H 0 0 N N N 35.347 2.445  23.412 35.347 2.444  23.412 H281 2GJ 39 
2GJ H282 2H28 H 0 0 N N N 36.901 2.818  24.242 36.901 2.818  24.242 H282 2GJ 40 
2GJ H291 1H29 H 0 0 N N N 34.950 4.435  24.676 34.950 4.436  24.676 H291 2GJ 41 
2GJ H292 2H29 H 0 0 N N N 36.520 5.169  24.117 36.520 5.169  24.117 H292 2GJ 42 
2GJ H231 1H23 H 0 0 N N N 36.140 6.791  23.394 36.140 6.791  23.394 H231 2GJ 43 
2GJ H232 2H23 H 0 0 N N N 35.050 7.163  21.987 35.050 7.163  21.987 H232 2GJ 44 
2GJ H21  H21  H 0 1 N N N 32.435 6.554  22.671 32.435 6.554  22.671 H21  2GJ 45 
2GJ H19  H19  H 0 1 N N N 35.568 7.938  25.301 35.568 7.938  25.301 H19  2GJ 46 
2GJ H22  H22  H 0 1 N N N 30.721 7.451  24.230 30.721 7.451  24.230 H22  2GJ 47 
2GJ H18  H18  H 0 1 N N N 33.860 8.833  26.866 33.860 8.833  26.866 H18  2GJ 48 
2GJ H10  H10  H 0 1 N N N 30.803 8.133  30.177 30.803 8.133  30.177 H10  2GJ 49 
2GJ H111 1H11 H 0 0 N N N 32.098 7.066  31.818 32.098 7.066  31.818 H111 2GJ 50 
2GJ H112 2H11 H 0 0 N N N 31.001 5.752  31.231 31.001 5.752  31.231 H112 2GJ 51 
2GJ H121 1H12 H 0 0 N N N 32.940 5.441  29.417 32.940 5.441  29.417 H121 2GJ 52 
2GJ H122 2H12 H 0 0 N N N 33.938 6.202  30.702 33.938 6.202  30.702 H122 2GJ 53 
2GJ H123 3H12 H 0 0 N N N 33.045 4.680  31.041 33.045 4.680  31.041 H123 2GJ 54 
2GJ H13  H13  H 0 1 N N N 32.557 10.591 25.143 32.557 10.591 25.143 H13  2GJ 55 
2GJ H30  H30  H 0 1 N N N 33.588 11.907 21.892 33.588 11.907 21.892 H30  2GJ 56 
2GJ H321 1H32 H 0 0 N N N 33.450 13.117 24.776 33.450 13.117 24.776 H321 2GJ 57 
2GJ H322 2H32 H 0 0 N N N 34.348 13.809 23.382 34.348 13.809 23.382 H322 2GJ 58 
2GJ H323 3H32 H 0 0 N N N 32.553 13.867 23.413 32.553 13.867 23.413 H323 2GJ 59 
2GJ H311 1H31 H 0 0 N N N 35.173 10.715 22.691 35.173 10.715 22.691 H311 2GJ 60 
2GJ H312 2H31 H 0 0 N N N 34.996 11.417 24.335 34.996 11.417 24.335 H312 2GJ 61 
2GJ H313 3H31 H 0 0 N N N 33.986 10.015 23.843 33.986 10.015 23.843 H313 2GJ 62 
2GJ H34  H34  H 0 1 N N N 31.192 13.470 21.503 31.192 13.470 21.503 H34  2GJ 63 
2GJ H16  H16  H 0 1 N N N 28.764 11.866 22.294 28.764 11.866 22.294 H16  2GJ 64 
2GJ H33  H33  H 0 1 N N N 27.977 10.574 25.373 27.977 10.574 25.374 H33  2GJ 65 
# 
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 
2GJ C25 C26  SING N N 1  
2GJ C25 N24  SING N N 2  
2GJ C26 O27  SING N N 3  
2GJ O27 C28  SING N N 4  
2GJ C28 C29  SING N N 5  
2GJ C29 N24  SING N N 6  
2GJ N24 C23  SING N N 7  
2GJ C23 C20  SING N N 8  
2GJ C20 C21  SING N N 9  
2GJ C20 C19  DOUB N N 10 
2GJ C21 C22  DOUB N N 11 
2GJ C22 C7   SING N N 12 
2GJ C19 C18  SING N N 13 
2GJ C18 C7   DOUB N N 14 
2GJ C7  C3   SING N N 15 
2GJ C3  C2   SING N N 16 
2GJ C3  C4   DOUB N N 17 
2GJ C2  C8   SING N N 18 
2GJ C2  N1   DOUB Y N 19 
2GJ C8  O9   DOUB Y N 20 
2GJ C8  N10  SING Y N 21 
2GJ N10 C11  SING N N 22 
2GJ C11 C12  SING Y N 23 
2GJ N1  O5   SING N N 24 
2GJ O5  C4   SING Y N 25 
2GJ C4  C6   SING N N 26 
2GJ C6  C13  SING Y N 27 
2GJ C6  C17  DOUB N N 28 
2GJ C13 C14  DOUB N N 29 
2GJ C14 C30  SING Y N 30 
2GJ C14 C15  SING Y N 31 
2GJ C30 C32  SING N N 32 
2GJ C30 C31  SING Y N 33 
2GJ C15 O34  SING N N 34 
2GJ C15 C16  DOUB N N 35 
2GJ C16 C17  SING N N 36 
2GJ C17 O33  SING N N 37 
2GJ C25 H251 SING N N 38 
2GJ C25 H252 SING N N 39 
2GJ C26 H261 SING N N 40 
2GJ C26 H262 SING N N 41 
2GJ C28 H281 SING N N 42 
2GJ C28 H282 SING N N 43 
2GJ C29 H291 SING Y N 44 
2GJ C29 H292 SING Y N 45 
2GJ C23 H231 SING N N 46 
2GJ C23 H232 SING Y N 47 
2GJ C21 H21  SING Y N 48 
2GJ C19 H19  SING Y N 49 
2GJ C22 H22  SING N N 50 
2GJ C18 H18  SING N N 51 
2GJ N10 H10  SING Y N 52 
2GJ C11 H111 SING N N 53 
2GJ C11 H112 SING N N 54 
2GJ C12 H121 SING N N 55 
2GJ C12 H122 SING N N 56 
2GJ C12 H123 SING N N 57 
2GJ C13 H13  SING N N 58 
2GJ C30 H30  SING N N 59 
2GJ C32 H321 SING N N 60 
2GJ C32 H322 SING N N 61 
2GJ C32 H323 SING N N 62 
2GJ C31 H311 SING Y N 63 
2GJ C31 H312 SING N N 64 
2GJ C31 H313 SING Y N 65 
2GJ O34 H34  SING N N 66 
2GJ C16 H16  SING N N 67 
2GJ O33 H33  SING N N 68 
# 
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 
2GJ SMILES           ACDLabs              10.04 O=C(NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc3)CN4CCOCC4                                                                                                                              
2GJ InChI            InChI                1.02b InChI=1/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)/f/h27H 
2GJ InChIKey         InChI                1.02b NDAZATDQFDPQBD-LELJVTLKCR                                                                                                                                                            
2GJ SMILES_CANONICAL CACTVS               3.341 CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3                                                                                                                              
2GJ SMILES           CACTVS               3.341 CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3                                                                                                                              
2GJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4                                                                                                                            
2GJ SMILES           "OpenEye OEToolkits" 1.5.0 CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4                                                                                                                            
# 
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 
2GJ "SYSTEMATIC NAME" ACDLabs              10.04 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide 
2GJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2,4-dihydroxy-5-propan-2-yl-phenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide 
# 
