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 #