data_BPK # _chem_comp.id BPK _chem_comp.name "{3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-14 _chem_comp.pdbx_modified_date 2012-08-31 _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 295.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPK _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 3VHK _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 BPK C5 C5 C 0 1 Y N N -24.282 27.860 12.508 -6.536 1.621 -0.158 C5 BPK 1 BPK C4 C4 C 0 1 Y N N -25.472 28.348 12.021 -6.389 0.399 -0.791 C4 BPK 2 BPK C6 C6 C 0 1 Y N N -24.282 26.995 13.580 -5.473 2.185 0.526 C6 BPK 3 BPK C19 C19 C 0 1 Y N N -31.176 27.320 21.167 4.594 -0.235 1.903 C19 BPK 4 BPK C3 C3 C 0 1 Y N N -26.656 27.969 12.611 -5.180 -0.264 -0.744 C3 BPK 5 BPK C7 C7 C 0 1 Y N N -25.467 26.619 14.171 -4.259 1.532 0.580 C7 BPK 6 BPK C18 C18 C 0 1 Y N N -31.700 26.061 21.364 5.450 0.400 1.022 C18 BPK 7 BPK C20 C20 C 0 1 Y N N -30.531 27.616 19.987 3.264 -0.410 1.570 C20 BPK 8 BPK C16 C16 C 0 1 Y N N -30.938 25.387 19.208 3.650 0.686 -0.531 C16 BPK 9 BPK C2 C2 C 0 1 Y N N -26.657 27.108 13.685 -4.104 0.299 -0.056 C2 BPK 10 BPK C17 C17 C 0 1 Y N N -31.584 25.092 20.389 4.978 0.859 -0.194 C17 BPK 11 BPK C15 C15 C 0 1 Y N N -30.417 26.649 19.013 2.789 0.050 0.351 C15 BPK 12 BPK C9 C9 C 0 1 Y N N -29.535 26.310 15.556 -0.752 -0.885 0.442 C9 BPK 13 BPK C10 C10 C 0 1 Y N N -29.911 26.042 14.257 -1.250 -1.895 -0.294 C10 BPK 14 BPK C1 C1 C 0 1 Y N N -27.899 26.734 14.299 -2.806 -0.407 -0.001 C1 BPK 15 BPK C12 C12 C 0 1 N N N -31.137 25.554 13.610 -0.507 -3.131 -0.734 C12 BPK 16 BPK C21 C21 C 0 1 N N N -32.151 23.734 20.598 5.914 1.551 -1.152 C21 BPK 17 BPK C13 C13 C 0 1 N N N -30.310 26.183 16.801 0.653 -0.786 0.978 C13 BPK 18 BPK N8 N8 N 0 1 Y N N -28.239 26.755 15.570 -1.727 0.020 0.611 N8 BPK 19 BPK O11 O11 O 0 1 Y N N -28.864 26.311 13.438 -2.535 -1.597 -0.566 O11 BPK 20 BPK O22 O22 O 0 1 N N N -31.597 23.195 21.787 6.510 0.583 -2.018 O22 BPK 21 BPK O14 O14 O 0 1 N N N -29.759 26.984 17.840 1.482 -0.123 0.021 O14 BPK 22 BPK H5 H5 H 0 1 N N N -23.349 28.155 12.051 -7.483 2.138 -0.201 H5 BPK 23 BPK H4 H4 H 0 1 N N N -25.477 29.025 11.180 -7.222 -0.036 -1.322 H4 BPK 24 BPK H6 H6 H 0 1 N N N -23.347 26.610 13.959 -5.594 3.138 1.018 H6 BPK 25 BPK H19 H19 H 0 1 N N N -31.271 28.072 21.936 4.965 -0.596 2.851 H19 BPK 26 BPK H3 H3 H 0 1 N N N -27.591 28.350 12.229 -5.067 -1.218 -1.238 H3 BPK 27 BPK H7 H7 H 0 1 N N N -25.462 25.943 15.013 -3.430 1.974 1.113 H7 BPK 28 BPK H18 H18 H 0 1 N N N -32.206 25.831 22.290 6.489 0.536 1.284 H18 BPK 29 BPK H20 H20 H 0 1 N N N -30.117 28.600 19.826 2.596 -0.906 2.259 H20 BPK 30 BPK H16 H16 H 0 1 N N N -30.840 24.634 18.440 3.283 1.045 -1.481 H16 BPK 31 BPK H12 H12 H 0 1 N N N -30.979 25.491 12.523 -0.622 -3.911 0.019 H12 BPK 32 BPK H12A H12A H 0 0 N N N -31.387 24.557 14.002 -0.913 -3.480 -1.684 H12A BPK 33 BPK H12B H12B H 0 0 N N N -31.964 26.249 13.820 0.550 -2.895 -0.856 H12B BPK 34 BPK H21 H21 H 0 1 N N N -33.245 23.797 20.692 5.357 2.276 -1.745 H21 BPK 35 BPK H21A H21A H 0 0 N N N -31.899 23.089 19.743 6.695 2.064 -0.590 H21A BPK 36 BPK H13 H13 H 0 1 N N N -31.343 26.510 16.611 0.648 -0.220 1.909 H13 BPK 37 BPK H13A H13A H 0 0 N N N -30.299 25.130 17.120 1.043 -1.787 1.164 H13A BPK 38 BPK HO22 HO22 H 0 0 N N N -31.950 22.325 21.935 7.126 0.958 -2.663 HO22 BPK 39 # 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 BPK C5 C4 DOUB Y N 1 BPK C5 C6 SING Y N 2 BPK C4 C3 SING Y N 3 BPK C6 C7 DOUB Y N 4 BPK C19 C18 DOUB Y N 5 BPK C19 C20 SING Y N 6 BPK C3 C2 DOUB Y N 7 BPK C7 C2 SING Y N 8 BPK C18 C17 SING Y N 9 BPK C20 C15 DOUB Y N 10 BPK C16 C17 DOUB Y N 11 BPK C16 C15 SING Y N 12 BPK C2 C1 SING N N 13 BPK C17 C21 SING N N 14 BPK C15 O14 SING N N 15 BPK C9 C10 DOUB Y N 16 BPK C9 C13 SING N N 17 BPK C9 N8 SING Y N 18 BPK C10 C12 SING N N 19 BPK C10 O11 SING Y N 20 BPK C1 N8 DOUB Y N 21 BPK C1 O11 SING Y N 22 BPK C21 O22 SING N N 23 BPK C13 O14 SING N N 24 BPK C5 H5 SING N N 25 BPK C4 H4 SING N N 26 BPK C6 H6 SING N N 27 BPK C19 H19 SING N N 28 BPK C3 H3 SING N N 29 BPK C7 H7 SING N N 30 BPK C18 H18 SING N N 31 BPK C20 H20 SING N N 32 BPK C16 H16 SING N N 33 BPK C12 H12 SING N N 34 BPK C12 H12A SING N N 35 BPK C12 H12B SING N N 36 BPK C21 H21 SING N N 37 BPK C21 H21A SING N N 38 BPK C13 H13 SING N N 39 BPK C13 H13A SING N N 40 BPK O22 HO22 SING N N 41 # 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 BPK SMILES ACDLabs 12.01 "n1c(c(oc1c2ccccc2)C)COc3cc(ccc3)CO" BPK InChI InChI 1.03 "InChI=1S/C18H17NO3/c1-13-17(12-21-16-9-5-6-14(10-16)11-20)19-18(22-13)15-7-3-2-4-8-15/h2-10,20H,11-12H2,1H3" BPK InChIKey InChI 1.03 UPVJJOGZAKVERR-UHFFFAOYSA-N BPK SMILES_CANONICAL CACTVS 3.370 "Cc1oc(nc1COc2cccc(CO)c2)c3ccccc3" BPK SMILES CACTVS 3.370 "Cc1oc(nc1COc2cccc(CO)c2)c3ccccc3" BPK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(nc(o1)c2ccccc2)COc3cccc(c3)CO" BPK SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(nc(o1)c2ccccc2)COc3cccc(c3)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 BPK "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}methanol" BPK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]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 BPK "Create component" 2011-09-14 PDBJ BPK "Initial release" 2012-08-31 RCSB #