data_MPK
# 
_chem_comp.id                                    MPK 
_chem_comp.name                                  "(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-28 
_chem_comp.pdbx_modified_date                    2013-01-25 
_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                        189.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MPK 
_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        3VQC 
_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 
MPK C1  C1  C 0 1 N N N 3.135 41.820 28.699 3.901  -0.108 0.254  C1  MPK 1  
MPK C2  C2  C 0 1 Y N N 4.275 40.952 29.152 2.470  -0.531 0.042  C2  MPK 2  
MPK C3  C3  C 0 1 Y N N 4.300 39.571 29.324 1.366  0.219  0.259  C3  MPK 3  
MPK C4  C4  C 0 1 N N N 3.143 38.646 29.078 1.291  1.639  0.758  C4  MPK 4  
MPK O5  O5  O 0 1 N N N 3.100 37.423 29.779 1.447  2.538  -0.342 O5  MPK 5  
MPK C6  C6  C 0 1 Y N N 5.643 39.170 29.770 0.291  -0.645 -0.092 C6  MPK 6  
MPK N7  N7  N 0 1 Y N N 6.359 40.318 29.865 0.839  -1.774 -0.467 N7  MPK 7  
MPK O8  O8  O 0 1 Y N N 5.501 41.377 29.479 2.045  -1.722 -0.403 O8  MPK 8  
MPK C9  C9  C 0 1 Y N N 6.151 37.758 30.101 -1.159 -0.330 -0.043 C9  MPK 9  
MPK C10 C10 C 0 1 Y N N 5.830 36.620 29.256 -1.618 0.914  -0.469 C10 MPK 10 
MPK C11 C11 C 0 1 Y N N 6.279 35.366 29.561 -2.968 1.202  -0.421 C11 MPK 11 
MPK C12 C12 C 0 1 Y N N 7.051 35.174 30.674 -3.862 0.258  0.049  C12 MPK 12 
MPK C13 C13 C 0 1 Y N N 7.380 36.274 31.510 -3.411 -0.979 0.473  C13 MPK 13 
MPK C14 C14 C 0 1 Y N N 6.917 37.542 31.203 -2.065 -1.280 0.424  C14 MPK 14 
MPK H1  H1  H 0 1 N N N 3.460 42.871 28.675 4.204  -0.348 1.273  H1  MPK 15 
MPK H2  H2  H 0 1 N N N 2.817 41.512 27.692 4.544  -0.636 -0.451 H2  MPK 16 
MPK H3  H3  H 0 1 N N N 2.293 41.713 29.398 3.990  0.966  0.092  H3  MPK 17 
MPK H4  H4  H 0 1 N N N 2.226 39.198 29.331 0.324  1.808  1.231  H4  MPK 18 
MPK H5  H5  H 0 1 N N N 3.142 38.406 28.005 2.086  1.811  1.484  H5  MPK 19 
MPK H6  H6  H 0 1 N N N 2.320 36.941 29.529 1.410  3.472  -0.094 H6  MPK 20 
MPK H7  H7  H 0 1 N N N 5.227 36.768 28.373 -0.921 1.653  -0.835 H7  MPK 21 
MPK H8  H8  H 0 1 N N N 6.025 34.530 28.926 -3.325 2.166  -0.750 H8  MPK 22 
MPK H9  H9  H 0 1 N N N 7.411 34.185 30.917 -4.917 0.487  0.085  H9  MPK 23 
MPK H10 H10 H 0 1 N N N 7.992 36.121 32.386 -4.114 -1.713 0.838  H10 MPK 24 
MPK H11 H11 H 0 1 N N N 7.168 38.371 31.848 -1.714 -2.247 0.751  H11 MPK 25 
# 
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 
MPK C1  C2  SING N N 1  
MPK C4  C3  SING N N 2  
MPK C4  O5  SING N N 3  
MPK C2  C3  DOUB Y N 4  
MPK C2  O8  SING Y N 5  
MPK C10 C11 DOUB Y N 6  
MPK C10 C9  SING Y N 7  
MPK C3  C6  SING Y N 8  
MPK O8  N7  SING Y N 9  
MPK C11 C12 SING Y N 10 
MPK C6  N7  DOUB Y N 11 
MPK C6  C9  SING N N 12 
MPK C9  C14 DOUB Y N 13 
MPK C12 C13 DOUB Y N 14 
MPK C14 C13 SING Y N 15 
MPK C1  H1  SING N N 16 
MPK C1  H2  SING N N 17 
MPK C1  H3  SING N N 18 
MPK C4  H4  SING N N 19 
MPK C4  H5  SING N N 20 
MPK O5  H6  SING N N 21 
MPK C10 H7  SING N N 22 
MPK C11 H8  SING N N 23 
MPK C12 H9  SING N N 24 
MPK C13 H10 SING N N 25 
MPK C14 H11 SING N N 26 
# 
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 
MPK SMILES           ACDLabs              12.01 "n1oc(c(c1c2ccccc2)CO)C"                                                    
MPK InChI            InChI                1.03  "InChI=1S/C11H11NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3" 
MPK InChIKey         InChI                1.03  GHGWDZCXZRWQBG-UHFFFAOYSA-N                                                 
MPK SMILES_CANONICAL CACTVS               3.370 "Cc1onc(c1CO)c2ccccc2"                                                      
MPK SMILES           CACTVS               3.370 "Cc1onc(c1CO)c2ccccc2"                                                      
MPK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2)CO"                                                    
MPK SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2)CO"                                                    
# 
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 
MPK "SYSTEMATIC NAME" ACDLabs              12.01 "(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol" 
MPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MPK "Create component" 2012-03-28 PDBJ 
MPK "Initial release"  2013-01-25 RCSB 
# 
