data_UOI
# 
_chem_comp.id                                    UOI 
_chem_comp.name                                  "3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-24 
_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                        203.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UOI 
_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        5FZL 
_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 
UOI C01  C01  C 0 1 N N N 90.884 60.334 12.639 5.349  0.532  -0.078 C01  UOI 1  
UOI C02  C02  C 0 1 Y N N 90.292 61.388 13.550 3.914  0.082  0.003  C02  UOI 2  
UOI C03  C03  C 0 1 Y N N 89.201 62.184 13.248 2.767  0.869  -0.243 C03  UOI 3  
UOI C04  C04  C 0 1 Y N N 88.986 63.021 14.341 1.726  0.004  -0.040 C04  UOI 4  
UOI C05  C05  C 0 1 N N N 87.883 64.031 14.348 0.287  0.303  -0.162 C05  UOI 5  
UOI N06  N06  N 0 1 N N N 87.007 63.805 13.271 -0.624 -0.661 0.072  N06  UOI 6  
UOI C07  C07  C 0 1 Y N N 85.869 64.515 12.829 -1.984 -0.353 0.064  C07  UOI 7  
UOI C08  C08  C 0 1 Y N N 84.934 63.823 12.068 -2.927 -1.287 -0.363 C08  UOI 8  
UOI C09  C09  C 0 1 Y N N 83.837 64.498 11.575 -4.262 -0.942 -0.356 C09  UOI 9  
UOI N10  N10  N 0 1 Y N N 83.695 65.815 11.793 -4.650 0.253  0.048  N10  UOI 10 
UOI C11  C11  C 0 1 Y N N 84.604 66.518 12.505 -3.789 1.164  0.459  C11  UOI 11 
UOI C12  C12  C 0 1 Y N N 85.723 65.879 13.028 -2.436 0.896  0.488  C12  UOI 12 
UOI O13  O13  O 0 1 N N N 87.768 64.926 15.166 -0.076 1.420  -0.475 O13  UOI 13 
UOI O14  O14  O 0 1 Y N N 89.921 62.761 15.281 2.281  -1.176 0.295  O14  UOI 14 
UOI N15  N15  N 0 1 Y N N 90.711 61.729 14.787 3.488  -1.110 0.307  N15  UOI 15 
UOI H01  H01  H 0 1 N N N 91.741 59.858 13.137 5.667  0.910  0.894  H01  UOI 16 
UOI H01A H01A H 0 0 N N N 90.122 59.574 12.414 5.979  -0.310 -0.364 H01A UOI 17 
UOI H01B H01B H 0 0 N N N 91.219 60.805 11.703 5.441  1.324  -0.822 H01B UOI 18 
UOI H03  H03  H 0 1 N N N 88.624 62.161 12.335 2.722  1.910  -0.526 H03  UOI 19 
UOI HN06 HN06 H 0 0 N N N 87.229 63.000 12.721 -0.334 -1.571 0.246  HN06 UOI 20 
UOI H08  H08  H 0 1 N N N 85.065 62.770 11.865 -2.616 -2.266 -0.695 H08  UOI 21 
UOI H09  H09  H 0 1 N N N 83.088 63.964 11.010 -5.000 -1.659 -0.685 H09  UOI 22 
UOI H11  H11  H 0 1 N N N 84.461 67.576 12.668 -4.148 2.131  0.781  H11  UOI 23 
UOI H12  H12  H 0 1 N N N 86.466 66.436 13.580 -1.737 1.645  0.830  H12  UOI 24 
# 
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 
UOI C01 C02  SING N N 1  
UOI C02 C03  SING Y N 2  
UOI C02 N15  DOUB Y N 3  
UOI C03 C04  DOUB Y N 4  
UOI C04 C05  SING N N 5  
UOI C04 O14  SING Y N 6  
UOI C05 N06  SING N N 7  
UOI C05 O13  DOUB N N 8  
UOI N06 C07  SING N N 9  
UOI C07 C08  DOUB Y N 10 
UOI C07 C12  SING Y N 11 
UOI C08 C09  SING Y N 12 
UOI C09 N10  DOUB Y N 13 
UOI N10 C11  SING Y N 14 
UOI C11 C12  DOUB Y N 15 
UOI O14 N15  SING Y N 16 
UOI C01 H01  SING N N 17 
UOI C01 H01A SING N N 18 
UOI C01 H01B SING N N 19 
UOI C03 H03  SING N N 20 
UOI N06 HN06 SING N N 21 
UOI C08 H08  SING N N 22 
UOI C09 H09  SING N N 23 
UOI C11 H11  SING N N 24 
UOI C12 H12  SING N N 25 
# 
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 
UOI SMILES           ACDLabs              12.01 "Cc2cc(C(Nc1ccncc1)=O)on2"                                                           
UOI InChI            InChI                1.03  "InChI=1S/C10H9N3O2/c1-7-6-9(15-13-7)10(14)12-8-2-4-11-5-3-8/h2-6H,1H3,(H,11,12,14)" 
UOI InChIKey         InChI                1.03  HPNYMQLDUOKPSU-UHFFFAOYSA-N                                                          
UOI SMILES_CANONICAL CACTVS               3.385 "Cc1cc(on1)C(=O)Nc2ccncc2"                                                           
UOI SMILES           CACTVS               3.385 "Cc1cc(on1)C(=O)Nc2ccncc2"                                                           
UOI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)C(=O)Nc2ccncc2"                                                           
UOI SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(on1)C(=O)Nc2ccncc2"                                                           
# 
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 
UOI "SYSTEMATIC NAME" ACDLabs              12.01 "3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide" 
UOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-methyl-N-pyridin-4-yl-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 
UOI "Create component" 2016-03-24 EBI  
UOI "Initial release"  2016-04-06 RCSB 
# 
