data_2D3
# 
_chem_comp.id                                    2D3 
_chem_comp.name                                  "METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-25 
_chem_comp.pdbx_modified_date                    2011-06-10 
_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                        207.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2D3 
_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        2YE8 
_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 
2D3 CAA  CAA  C 0 1 N N N 1.946 14.297 24.798 -1.512 3.299  -0.407 CAA  2D3 1  
2D3 OAI  OAI  O 0 1 N N N 3.214 14.580 24.421 -1.313 1.895  -0.721 OAI  2D3 2  
2D3 CAK  CAK  C 0 1 N N N 3.990 13.528 24.352 -1.184 1.047  0.319  CAK  2D3 3  
2D3 OAC  OAC  O 0 1 N N N 3.520 12.490 23.966 -1.236 1.470  1.457  OAC  2D3 4  
2D3 CAO  CAO  C 0 1 Y N N 5.421 13.672 24.773 -0.979 -0.389 0.076  CAO  2D3 5  
2D3 CAL  CAL  C 0 1 Y N N 5.930 14.672 25.527 -1.958 -1.353 -0.052 CAL  2D3 6  
2D3 CAB  CAB  C 0 1 N N N 5.238 15.851 26.121 -3.445 -1.124 0.031  CAB  2D3 7  
2D3 NAG  NAG  N 0 1 Y N N 7.184 14.451 25.668 -1.352 -2.531 -0.266 NAG  2D3 8  
2D3 NAH  NAH  N 0 1 Y N N 7.503 13.453 25.088 0.034  -2.353 -0.280 NAH  2D3 9  
2D3 CAN  CAN  C 0 1 Y N N 6.501 12.883 24.500 0.305  -1.081 -0.084 CAN  2D3 10 
2D3 CAM  CAM  C 0 1 Y N N 6.552 11.720 23.751 1.647  -0.466 -0.031 CAM  2D3 11 
2D3 CAE  CAE  C 0 1 Y N N 5.600 10.961 23.309 2.790  -1.027 0.472  CAE  2D3 12 
2D3 CAD  CAD  C 0 1 Y N N 6.201 10.009 22.675 3.769  -0.031 0.279  CAD  2D3 13 
2D3 NAF  NAF  N 0 1 Y N N 7.470 10.246 22.796 3.168  0.978  -0.287 NAF  2D3 14 
2D3 OAJ  OAJ  O 0 1 Y N N 7.610 11.257 23.422 1.994  0.757  -0.473 OAJ  2D3 15 
2D3 HAA1 HAA1 H 0 0 N N N 1.357 15.226 24.833 -1.600 3.869  -1.332 HAA1 2D3 16 
2D3 HAA2 HAA2 H 0 0 N N N 1.494 13.604 24.073 -2.423 3.414  0.179  HAA2 2D3 17 
2D3 HAA3 HAA3 H 0 0 N N N 1.955 13.831 25.794 -0.661 3.666  0.167  HAA3 2D3 18 
2D3 HAB1 HAB1 H 0 0 N N N 4.873 15.594 27.127 -3.835 -0.902 -0.962 HAB1 2D3 19 
2D3 HAB2 HAB2 H 0 0 N N N 5.943 16.693 26.190 -3.930 -2.020 0.420  HAB2 2D3 20 
2D3 HAB3 HAB3 H 0 0 N N N 4.388 16.136 25.484 -3.646 -0.284 0.697  HAB3 2D3 21 
2D3 HAG  HAG  H 0 1 N N N 7.809 15.031 26.190 -1.807 -3.379 -0.391 HAG  2D3 22 
2D3 HAE  HAE  H 0 1 N N N 4.537 11.095 23.441 2.913  -2.004 0.914  HAE  2D3 23 
2D3 HAD  HAD  H 0 1 N N N 5.740 9.184  22.151 4.813  -0.091 0.548  HAD  2D3 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 
2D3 CAA OAI  SING N N 1  
2D3 OAI CAK  SING N N 2  
2D3 CAK OAC  DOUB N N 3  
2D3 CAK CAO  SING N N 4  
2D3 CAO CAL  DOUB Y N 5  
2D3 CAO CAN  SING Y N 6  
2D3 CAL CAB  SING N N 7  
2D3 CAL NAG  SING Y N 8  
2D3 NAG NAH  SING Y N 9  
2D3 NAH CAN  DOUB Y N 10 
2D3 CAN CAM  SING Y N 11 
2D3 CAM CAE  DOUB Y N 12 
2D3 CAM OAJ  SING Y N 13 
2D3 CAE CAD  SING Y N 14 
2D3 CAD NAF  DOUB Y N 15 
2D3 NAF OAJ  SING Y N 16 
2D3 CAA HAA1 SING N N 17 
2D3 CAA HAA2 SING N N 18 
2D3 CAA HAA3 SING N N 19 
2D3 CAB HAB1 SING N N 20 
2D3 CAB HAB2 SING N N 21 
2D3 CAB HAB3 SING N N 22 
2D3 NAG HAG  SING N N 23 
2D3 CAE HAE  SING N N 24 
2D3 CAD HAD  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 
2D3 SMILES           ACDLabs              12.01 "O=C(OC)c2c(nnc2c1oncc1)C"                                                         
2D3 SMILES_CANONICAL CACTVS               3.370 "COC(=O)c1c(C)[nH]nc1c2oncc2"                                                      
2D3 SMILES           CACTVS               3.370 "COC(=O)c1c(C)[nH]nc1c2oncc2"                                                      
2D3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(n[nH]1)c2ccno2)C(=O)OC"                                                    
2D3 SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1c(c(n[nH]1)c2ccno2)C(=O)OC"                                                    
2D3 InChI            InChI                1.03  "InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)" 
2D3 InChIKey         InChI                1.03  ATKIWUMRVKGZOO-UHFFFAOYSA-N                                                        
# 
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 
2D3 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate"     
2D3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2D3 "Create component"     2011-03-25 EBI  
2D3 "Modify aromatic_flag" 2011-06-04 RCSB 
2D3 "Modify descriptor"    2011-06-04 RCSB 
# 
