data_NRW
# 
_chem_comp.id                                    NRW 
_chem_comp.name                                  "N,3-dimethyl-N-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-23 
_chem_comp.pdbx_modified_date                    2016-04-01 
_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                        231.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NRW 
_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        5FZK 
_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 
NRW C01  C01  C 0 1 N N N 88.595 57.999 7.614  5.223  1.227  -0.806 C01  NRW 1  
NRW C02  C02  C 0 1 Y N N 87.871 59.287 8.007  3.928  0.522  -0.498 C02  NRW 2  
NRW C03  C03  C 0 1 Y N N 87.255 59.536 9.230  2.877  1.003  0.314  C03  NRW 3  
NRW C04  C04  C 0 1 Y N N 86.712 60.832 9.168  1.945  0.002  0.272  C04  NRW 4  
NRW C05  C05  C 0 1 N N N 85.906 61.570 10.265 0.636  -0.020 0.951  C05  NRW 5  
NRW N06  N06  N 0 1 N N N 86.263 61.621 11.669 -0.235 -1.018 0.703  N06  NRW 6  
NRW C07  C07  C 0 1 N N N 87.447 60.954 12.197 0.149  -2.123 -0.179 C07  NRW 7  
NRW C08  C08  C 0 1 N N N 85.383 62.334 12.562 -1.566 -0.998 1.314  C08  NRW 8  
NRW C09  C09  C 0 1 Y N N 85.562 63.838 12.749 -2.526 -0.274 0.406  C09  NRW 9  
NRW C10  C10  C 0 1 Y N N 86.640 64.353 13.482 -3.238 -0.968 -0.560 C10  NRW 10 
NRW C11  C11  C 0 1 Y N N 86.731 65.732 13.630 -4.110 -0.261 -1.373 C11  NRW 11 
NRW C12  C12  C 0 1 Y N N 85.752 66.557 13.057 -4.240 1.103  -1.196 C12  NRW 12 
NRW N13  N13  N 0 1 Y N N 84.697 66.055 12.374 -3.546 1.732  -0.267 N13  NRW 13 
NRW C14  C14  C 0 1 Y N N 84.610 64.710 12.220 -2.712 1.091  0.528  C14  NRW 14 
NRW O15  O15  O 0 1 N N N 84.882 62.152 9.930  0.342  0.863  1.734  O15  NRW 15 
NRW O16  O16  O 0 1 Y N N 86.994 61.315 7.930  2.465  -0.958 -0.516 O16  NRW 16 
NRW N17  N17  N 0 1 Y N N 87.720 60.355 7.226  3.556  -0.647 -0.932 N17  NRW 17 
NRW H01  H01  H 0 1 N N N 88.973 58.090 6.585  5.970  0.959  -0.058 H01  NRW 18 
NRW H01A H01A H 0 0 N N N 89.438 57.828 8.300  5.574  0.928  -1.793 H01A NRW 19 
NRW H01B H01B H 0 0 N N N 87.895 57.152 7.674  5.063  2.305  -0.789 H01B NRW 20 
NRW H03  H03  H 0 1 N N N 87.204 58.860 10.070 2.822  1.942  0.845  H03  NRW 21 
NRW H07  H07  H 0 1 N N N 87.515 61.129 13.281 0.702  -2.868 0.393  H07  NRW 22 
NRW H07A H07A H 0 0 N N N 87.376 59.873 12.004 -0.746 -2.580 -0.600 H07A NRW 23 
NRW H07B H07B H 0 0 N N N 88.345 61.356 11.704 0.777  -1.743 -0.985 H07B NRW 24 
NRW H08  H08  H 0 1 N N N 84.358 62.177 12.195 -1.911 -2.020 1.467  H08  NRW 25 
NRW H08A H08A H 0 0 N N N 85.492 61.873 13.555 -1.517 -0.484 2.274  H08A NRW 26 
NRW H10  H10  H 0 1 N N N 87.379 63.697 13.919 -3.116 -2.035 -0.676 H10  NRW 27 
NRW H11  H11  H 0 1 N N N 87.551 66.166 14.183 -4.681 -0.770 -2.136 H11  NRW 28 
NRW H12  H12  H 0 1 N N N 85.843 67.628 13.164 -4.917 1.661  -1.825 H12  NRW 29 
NRW H14  H14  H 0 1 N N N 83.776 64.301 11.669 -2.164 1.638  1.281  H14  NRW 30 
# 
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 
NRW C01 C02  SING N N 1  
NRW C02 C03  SING Y N 2  
NRW C02 N17  DOUB Y N 3  
NRW C03 C04  DOUB Y N 4  
NRW C04 C05  SING N N 5  
NRW C04 O16  SING Y N 6  
NRW C05 N06  SING N N 7  
NRW C05 O15  DOUB N N 8  
NRW N06 C07  SING N N 9  
NRW N06 C08  SING N N 10 
NRW C08 C09  SING N N 11 
NRW C09 C10  DOUB Y N 12 
NRW C09 C14  SING Y N 13 
NRW C10 C11  SING Y N 14 
NRW C11 C12  DOUB Y N 15 
NRW C12 N13  SING Y N 16 
NRW N13 C14  DOUB Y N 17 
NRW O16 N17  SING Y N 18 
NRW C01 H01  SING N N 19 
NRW C01 H01A SING N N 20 
NRW C01 H01B SING N N 21 
NRW C03 H03  SING N N 22 
NRW C07 H07  SING N N 23 
NRW C07 H07A SING N N 24 
NRW C07 H07B SING N N 25 
NRW C08 H08  SING N N 26 
NRW C08 H08A SING N N 27 
NRW C10 H10  SING N N 28 
NRW C11 H11  SING N N 29 
NRW C12 H12  SING N N 30 
NRW C14 H14  SING N N 31 
# 
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 
NRW SMILES           ACDLabs              12.01 "Cc2cc(C(N(C)Cc1cccnc1)=O)on2"                                                        
NRW InChI            InChI                1.03  "InChI=1S/C12H13N3O2/c1-9-6-11(17-14-9)12(16)15(2)8-10-4-3-5-13-7-10/h3-7H,8H2,1-2H3" 
NRW InChIKey         InChI                1.03  YRZCJLIACJLYBI-UHFFFAOYSA-N                                                           
NRW SMILES_CANONICAL CACTVS               3.385 "CN(Cc1cccnc1)C(=O)c2onc(C)c2"                                                        
NRW SMILES           CACTVS               3.385 "CN(Cc1cccnc1)C(=O)c2onc(C)c2"                                                        
NRW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)C(=O)N(C)Cc2cccnc2"                                                        
NRW SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)C(=O)N(C)Cc2cccnc2"                                                        
# 
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 
NRW "SYSTEMATIC NAME" ACDLabs              12.01 "N,3-dimethyl-N-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide" 
NRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,3-dimethyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-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 
NRW "Create component" 2016-03-23 EBI  
NRW "Initial release"  2016-04-06 RCSB 
# 
