data_SJJ
# 
_chem_comp.id                                    SJJ 
_chem_comp.name                                  "5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-19 
_chem_comp.pdbx_modified_date                    2014-05-01 
_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                        309.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SJJ 
_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        4AFJ 
_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 
SJJ C5   C5   C 0 1 Y N N 103.985 61.198 44.315 -3.609 -1.002 -0.889 C5   SJJ 1  
SJJ C7   C7   C 0 1 Y N N 106.169 61.058 45.227 -2.565 0.340  0.831  C7   SJJ 2  
SJJ C4   C4   C 0 1 Y N N 104.313 62.373 43.662 -4.617 -0.070 -0.998 C4   SJJ 3  
SJJ C8   C8   C 0 1 Y N N 106.512 62.239 44.595 -3.578 1.267  0.715  C8   SJJ 4  
SJJ C19  C19  C 0 1 Y N N 110.386 56.563 47.509 4.783  0.685  -1.254 C19  SJJ 5  
SJJ C23  C23  C 0 1 Y N N 108.642 55.699 48.875 4.631  1.140  1.079  C23  SJJ 6  
SJJ C20  C20  C 0 1 Y N N 111.162 56.661 48.650 6.149  0.549  -1.099 C20  SJJ 7  
SJJ C22  C22  C 0 1 Y N N 109.500 55.836 49.950 6.002  0.989  1.158  C22  SJJ 8  
SJJ C11  C11  C 0 1 Y N N 103.072 57.906 46.557 -0.413 -3.675 0.403  C11  SJJ 9  
SJJ C6   C6   C 0 1 Y N N 104.898 60.524 45.098 -2.573 -0.804 0.028  C6   SJJ 10 
SJJ C18  C18  C 0 1 Y N N 109.102 56.072 47.630 4.003  0.987  -0.148 C18  SJJ 11 
SJJ C3   C3   C 0 1 Y N N 105.578 62.895 43.811 -4.605 1.066  -0.199 C3   SJJ 12 
SJJ C9   C9   C 0 1 Y N N 104.521 59.267 45.733 -1.492 -1.800 0.149  C9   SJJ 13 
SJJ C13  C13  C 0 1 Y N N 105.150 58.177 46.305 -0.129 -1.558 0.079  C13  SJJ 14 
SJJ C14  C14  C 0 1 N N N 106.577 57.760 46.345 0.521  -0.256 -0.133 C14  SJJ 15 
SJJ C1   C1   C 0 1 N N N 107.218 64.434 43.245 -5.527 3.128  0.542  C1   SJJ 16 
SJJ C17  C17  C 0 1 N N N 108.246 55.935 46.419 2.510  1.144  -0.276 C17  SJJ 17 
SJJ N21  N21  N 0 1 Y N N 110.751 56.310 49.876 6.712  0.702  0.084  N21  SJJ 18 
SJJ N12  N12  N 0 1 Y N N 104.213 57.321 46.825 0.491  -2.756 0.243  N12  SJJ 19 
SJJ N16  N16  N 0 1 N N N 106.886 56.460 46.670 1.863  -0.154 -0.065 N16  SJJ 20 
SJJ O15  O15  O 0 1 N N N 107.444 58.565 46.029 -0.153 0.729  -0.369 O15  SJJ 21 
SJJ O10  O10  O 0 1 Y N N 103.182 59.085 45.890 -1.635 -3.125 0.351  O10  SJJ 22 
SJJ O2   O2   O 0 1 N N N 105.832 64.094 43.152 -5.601 1.983  -0.310 O2   SJJ 23 
SJJ H5   H5   H 0 1 N N N 102.987 60.798 44.209 -3.622 -1.887 -1.508 H5   SJJ 24 
SJJ H4   H4   H 0 1 N N N 103.585 62.875 43.042 -5.418 -0.222 -1.707 H4   SJJ 25 
SJJ H7   H7   H 0 1 N N N 106.903 60.545 45.830 -1.767 0.497  1.541  H7   SJJ 26 
SJJ H8   H8   H 0 1 N N N 107.505 62.648 44.712 -3.572 2.151  1.335  H8   SJJ 27 
SJJ H19  H19  H 0 1 N N N 110.775 56.863 46.547 4.328  0.562  -2.226 H19  SJJ 28 
SJJ H20  H20  H 0 1 N N N 112.166 57.046 48.546 6.763  0.314  -1.955 H20  SJJ 29 
SJJ H23  H23  H 0 1 N N N 107.642 55.312 49.006 4.055  1.375  1.962  H23  SJJ 30 
SJJ H22  H22  H 0 1 N N N 109.135 55.539 50.922 6.498  1.108  2.110  H22  SJJ 31 
SJJ H11  H11  H 0 1 N N N 102.120 57.485 46.843 -0.211 -4.726 0.551  H11  SJJ 32 
SJJ H171 H171 H 0 0 N N N 108.702 56.497 45.591 2.154  1.853  0.471  H171 SJJ 33 
SJJ H172 H172 H 0 0 N N N 108.177 54.872 46.146 2.268  1.513  -1.272 H172 SJJ 34 
SJJ H16  H16  H 0 1 N N N 106.190 55.868 47.077 2.400  -0.939 0.123  H16  SJJ 35 
SJJ H11C H11C H 0 0 N N N 107.399 65.383 42.719 -6.381 3.778  0.352  H11C SJJ 36 
SJJ H12C H12C H 0 0 N N N 107.499 64.542 44.303 -5.540 2.807  1.584  H12C SJJ 37 
SJJ H13C H13C H 0 0 N N N 107.822 63.639 42.784 -4.604 3.672  0.341  H13C SJJ 38 
# 
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 
SJJ C5  C4   SING Y N 1  
SJJ C5  C6   DOUB Y N 2  
SJJ C7  C8   DOUB Y N 3  
SJJ C7  C6   SING Y N 4  
SJJ C4  C3   DOUB Y N 5  
SJJ C8  C3   SING Y N 6  
SJJ C19 C20  DOUB Y N 7  
SJJ C19 C18  SING Y N 8  
SJJ C23 C22  SING Y N 9  
SJJ C23 C18  DOUB Y N 10 
SJJ C20 N21  SING Y N 11 
SJJ C22 N21  DOUB Y N 12 
SJJ C11 N12  DOUB Y N 13 
SJJ C11 O10  SING Y N 14 
SJJ C6  C9   SING N N 15 
SJJ C18 C17  SING N N 16 
SJJ C3  O2   SING N N 17 
SJJ C9  C13  DOUB Y N 18 
SJJ C9  O10  SING Y N 19 
SJJ C13 C14  SING N N 20 
SJJ C13 N12  SING Y N 21 
SJJ C14 N16  SING N N 22 
SJJ C14 O15  DOUB N N 23 
SJJ C1  O2   SING N N 24 
SJJ C17 N16  SING N N 25 
SJJ C5  H5   SING N N 26 
SJJ C4  H4   SING N N 27 
SJJ C7  H7   SING N N 28 
SJJ C8  H8   SING N N 29 
SJJ C19 H19  SING N N 30 
SJJ C20 H20  SING N N 31 
SJJ C23 H23  SING N N 32 
SJJ C22 H22  SING N N 33 
SJJ C11 H11  SING N N 34 
SJJ C17 H171 SING N N 35 
SJJ C17 H172 SING N N 36 
SJJ N16 H16  SING N N 37 
SJJ C1  H11C SING N N 38 
SJJ C1  H12C SING N N 39 
SJJ C1  H13C SING N N 40 
# 
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 
SJJ SMILES           ACDLabs              12.01 "O=C(c2ncoc2c1ccc(OC)cc1)NCc3ccncc3"                                                                                    
SJJ InChI            InChI                1.03  "InChI=1S/C17H15N3O3/c1-22-14-4-2-13(3-5-14)16-15(20-11-23-16)17(21)19-10-12-6-8-18-9-7-12/h2-9,11H,10H2,1H3,(H,19,21)" 
SJJ InChIKey         InChI                1.03  NDXJIXWTFPGHAI-UHFFFAOYSA-N                                                                                             
SJJ SMILES_CANONICAL CACTVS               3.370 "COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3"                                                                                    
SJJ SMILES           CACTVS               3.370 "COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3"                                                                                    
SJJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3"                                                                                  
SJJ SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3"                                                                                  
# 
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 
SJJ "SYSTEMATIC NAME" ACDLabs              12.01 "5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide" 
SJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SJJ "Create component"   2012-01-19 EBI 
SJJ "Other modification" 2014-05-01 EBI 
# 
