data_A9P # _chem_comp.id A9P _chem_comp.name "3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-12 _chem_comp.pdbx_modified_date 2014-09-05 _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 173.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9P _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 4A9P _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 A9P C5 C5 C 0 1 N N N -0.275 10.408 22.619 1.236 2.525 -0.442 C5 A9P 1 A9P C4 C4 C 0 1 Y N N -0.517 8.955 22.872 1.618 1.089 -0.192 C4 A9P 2 A9P N N N 0 1 Y N N -1.329 8.613 23.832 2.822 0.606 -0.102 N A9P 3 A9P O O O 0 1 Y N N -1.366 7.193 23.835 2.817 -0.584 0.105 O A9P 4 A9P C6 C6 C 0 1 Y N N 0.010 7.825 22.217 0.733 -0.009 0.001 C6 A9P 5 A9P C3 C3 C 0 1 Y N N -0.554 6.757 22.859 1.572 -1.072 0.184 C3 A9P 6 A9P C2 C2 C 0 1 N N N -0.454 5.279 22.706 1.175 -2.504 0.431 C2 A9P 7 A9P C7 C7 C 0 1 Y N N 0.967 7.778 21.072 -0.751 -0.001 0.000 C7 A9P 8 A9P C12 C12 C 0 1 Y N N 0.688 8.457 19.885 -1.454 -0.687 -0.988 C12 A9P 9 A9P C11 C11 C 0 1 Y N N 1.596 8.422 18.827 -2.834 -0.677 -0.984 C11 A9P 10 A9P C10 C10 C 0 1 Y N N 2.789 7.710 18.949 -3.520 0.014 -0.001 C10 A9P 11 A9P C9 C9 C 0 1 Y N N 3.068 7.037 20.117 -2.827 0.697 0.983 C9 A9P 12 A9P C8 C8 C 0 1 Y N N 2.163 7.066 21.176 -1.447 0.688 0.992 C8 A9P 13 A9P H51C H51C H 0 0 N N N -0.860 11.007 23.332 1.148 2.696 -1.515 H51C A9P 14 A9P H52C H52C H 0 0 N N N 0.795 10.629 22.746 0.281 2.736 0.038 H52C A9P 15 A9P H53C H53C H 0 0 N N N -0.581 10.657 21.592 2.003 3.182 -0.032 H53C A9P 16 A9P H21C H21C H 0 0 N N N -1.093 4.788 23.455 2.071 -3.115 0.542 H21C A9P 17 A9P H22C H22C H 0 0 N N N -0.785 4.992 21.697 0.579 -2.564 1.342 H22C A9P 18 A9P H23C H23C H 0 0 N N N 0.590 4.965 22.853 0.588 -2.869 -0.412 H23C A9P 19 A9P H12 H12 H 0 1 N N N -0.234 9.011 19.785 -0.919 -1.226 -1.757 H12 A9P 20 A9P H8 H8 H 0 1 N N N 2.389 6.532 22.087 -0.908 1.217 1.763 H8 A9P 21 A9P H11 H11 H 0 1 N N N 1.375 8.948 17.910 -3.379 -1.208 -1.750 H11 A9P 22 A9P H10 H10 H 0 1 N N N 3.492 7.687 18.129 -4.600 0.020 -0.002 H10 A9P 23 A9P H9 H9 H 0 1 N N N 3.991 6.485 20.213 -3.368 1.234 1.748 H9 A9P 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 A9P C5 C4 SING N N 1 A9P C4 N DOUB Y N 2 A9P C4 C6 SING Y N 3 A9P N O SING Y N 4 A9P O C3 SING Y N 5 A9P C6 C3 DOUB Y N 6 A9P C6 C7 SING N N 7 A9P C3 C2 SING N N 8 A9P C7 C12 SING Y N 9 A9P C7 C8 DOUB Y N 10 A9P C12 C11 DOUB Y N 11 A9P C11 C10 SING Y N 12 A9P C10 C9 DOUB Y N 13 A9P C9 C8 SING Y N 14 A9P C5 H51C SING N N 15 A9P C5 H52C SING N N 16 A9P C5 H53C SING N N 17 A9P C2 H21C SING N N 18 A9P C2 H22C SING N N 19 A9P C2 H23C SING N N 20 A9P C12 H12 SING N N 21 A9P C8 H8 SING N N 22 A9P C11 H11 SING N N 23 A9P C10 H10 SING N N 24 A9P C9 H9 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 A9P SMILES ACDLabs 12.01 "n2oc(c(c1ccccc1)c2C)C" A9P InChI InChI 1.03 "InChI=1S/C11H11NO/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10/h3-7H,1-2H3" A9P InChIKey InChI 1.03 BHAXDAUULXCVEK-UHFFFAOYSA-N A9P SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1c2ccccc2" A9P SMILES CACTVS 3.385 "Cc1onc(C)c1c2ccccc2" A9P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccccc2" A9P SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(on1)C)c2ccccc2" # 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 A9P "SYSTEMATIC NAME" ACDLabs 12.01 3,5-dimethyl-4-phenyl-1,2-oxazole A9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3,5-dimethyl-4-phenyl-1,2-oxazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9P "Create component" 2011-11-26 EBI A9P "Modify name" 2012-03-03 EBI A9P "Modify formula" 2012-03-03 EBI A9P "Modify model coordinates code" 2012-03-03 EBI A9P "Other modification" 2012-03-03 EBI A9P "Modify descriptor" 2014-09-05 RCSB #