data_1H2 # _chem_comp.id 1H2 _chem_comp.name "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol" _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 2013-02-01 _chem_comp.pdbx_modified_date 2013-02-08 _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 1H2 _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 4J0R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1H2 C4 C4 C 0 1 Y N N 29.380 15.647 -0.994 -0.378 -0.028 -0.695 C4 1H2 1 1H2 C14 C14 C 0 1 Y N N 26.009 17.968 -3.791 4.784 0.359 0.933 C14 1H2 2 1H2 C5 C5 C 0 1 Y N N 28.080 15.094 -1.151 0.783 -0.772 -0.640 C5 1H2 3 1H2 C6 C6 C 0 1 Y N N 27.227 14.992 -0.071 0.859 -1.883 0.179 C6 1H2 4 1H2 C11 C11 C 0 1 Y N N 27.863 16.061 -4.709 2.941 1.754 -0.583 C11 1H2 5 1H2 C7 C7 C 0 1 Y N N 27.694 15.436 1.184 -0.233 -2.256 0.952 C7 1H2 6 1H2 C8 C8 C 0 1 Y N N 28.985 15.975 1.356 -1.402 -1.514 0.903 C8 1H2 7 1H2 C9 C9 C 0 1 N N R 27.593 14.674 -2.552 1.971 -0.373 -1.477 C9 1H2 8 1H2 C10 C10 C 0 1 Y N N 27.295 15.913 -3.415 2.961 0.373 -0.620 C10 1H2 9 1H2 C12 C12 C 0 1 Y N N 27.466 17.153 -5.554 3.849 2.438 0.203 C12 1H2 10 1H2 C13 C13 C 0 1 Y N N 26.518 18.092 -5.064 4.767 1.740 0.965 C13 1H2 11 1H2 C3 C3 C 0 1 Y N N 29.796 16.086 0.263 -1.478 -0.396 0.078 C3 1H2 12 1H2 O1 O1 O 0 1 N N N 28.610 13.855 -3.145 2.592 -1.544 -2.012 O1 1H2 13 1H2 C15 C15 C 0 1 Y N N 26.365 16.886 -2.960 3.883 -0.325 0.138 C15 1H2 14 1H2 O O O 0 1 N N N 26.885 15.352 2.226 -0.154 -3.349 1.756 O 1H2 15 1H2 C2 C2 C 0 1 Y N N 31.129 16.646 0.431 -2.726 0.407 0.025 C2 1H2 16 1H2 C16 C16 C 0 1 Y N N 32.263 16.067 -0.017 -2.914 1.701 0.420 C16 1H2 17 1H2 C17 C17 C 0 1 N N N 32.461 14.697 -0.563 -1.881 2.627 1.008 C17 1H2 18 1H2 O2 O2 O 0 1 Y N N 33.372 16.918 0.181 -4.202 1.983 0.178 O2 1H2 19 1H2 N N N 0 1 Y N N 32.801 18.098 0.852 -4.787 1.040 -0.299 N 1H2 20 1H2 C1 C1 C 0 1 Y N N 31.444 17.912 1.011 -4.006 0.011 -0.453 C1 1H2 21 1H2 C C C 0 1 N N N 30.461 18.828 1.696 -4.384 -1.333 -1.021 C 1H2 22 1H2 H1 H1 H 0 1 N N N 30.042 15.727 -1.843 -0.433 0.842 -1.333 H1 1H2 23 1H2 H2 H2 H 0 1 N N N 25.323 18.715 -3.421 5.504 -0.187 1.525 H2 1H2 24 1H2 H3 H3 H 0 1 N N N 26.233 14.585 -0.183 1.769 -2.463 0.218 H3 1H2 25 1H2 H4 H4 H 0 1 N N N 28.596 15.350 -5.059 2.220 2.299 -1.175 H4 1H2 26 1H2 H5 H5 H 0 1 N N N 29.325 16.293 2.330 -2.251 -1.803 1.504 H5 1H2 27 1H2 H6 H6 H 0 1 N N N 26.664 14.095 -2.439 1.642 0.269 -2.294 H6 1H2 28 1H2 H7 H7 H 0 1 N N N 27.881 17.259 -6.545 3.835 3.518 0.229 H7 1H2 29 1H2 H8 H8 H 0 1 N N N 26.195 18.908 -5.694 5.471 2.275 1.586 H8 1H2 30 1H2 H9 H9 H 0 1 N N N 28.772 13.100 -2.591 2.910 -2.162 -1.340 H9 1H2 31 1H2 H10 H10 H 0 1 N N N 25.930 16.797 -1.976 3.899 -1.405 0.109 H10 1H2 32 1H2 H11 H11 H 0 1 N N N 27.327 15.684 2.998 0.163 -3.158 2.649 H11 1H2 33 1H2 H12 H12 H 0 1 N N N 33.532 14.528 -0.750 -2.337 3.593 1.220 H12 1H2 34 1H2 H13 H13 H 0 1 N N N 32.094 13.957 0.163 -1.493 2.197 1.932 H13 1H2 35 1H2 H14 H14 H 0 1 N N N 31.903 14.594 -1.505 -1.064 2.758 0.298 H14 1H2 36 1H2 H15 H15 H 0 1 N N N 30.989 19.715 2.076 -4.725 -1.984 -0.217 H15 1H2 37 1H2 H16 H16 H 0 1 N N N 29.689 19.141 0.977 -5.183 -1.207 -1.751 H16 1H2 38 1H2 H17 H17 H 0 1 N N N 29.987 18.296 2.534 -3.516 -1.779 -1.506 H17 1H2 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 1H2 C12 C13 DOUB Y N 1 1H2 C12 C11 SING Y N 2 1H2 C13 C14 SING Y N 3 1H2 C11 C10 DOUB Y N 4 1H2 C14 C15 DOUB Y N 5 1H2 C10 C15 SING Y N 6 1H2 C10 C9 SING N N 7 1H2 O1 C9 SING N N 8 1H2 C9 C5 SING N N 9 1H2 C5 C4 DOUB Y N 10 1H2 C5 C6 SING Y N 11 1H2 C4 C3 SING Y N 12 1H2 C17 C16 SING N N 13 1H2 C6 C7 DOUB Y N 14 1H2 C16 O2 SING Y N 15 1H2 C16 C2 DOUB Y N 16 1H2 O2 N SING Y N 17 1H2 C3 C2 SING N N 18 1H2 C3 C8 DOUB Y N 19 1H2 C2 C1 SING Y N 20 1H2 N C1 DOUB Y N 21 1H2 C1 C SING N N 22 1H2 C7 C8 SING Y N 23 1H2 C7 O SING N N 24 1H2 C4 H1 SING N N 25 1H2 C14 H2 SING N N 26 1H2 C6 H3 SING N N 27 1H2 C11 H4 SING N N 28 1H2 C8 H5 SING N N 29 1H2 C9 H6 SING N N 30 1H2 C12 H7 SING N N 31 1H2 C13 H8 SING N N 32 1H2 O1 H9 SING N N 33 1H2 C15 H10 SING N N 34 1H2 O H11 SING N N 35 1H2 C17 H12 SING N N 36 1H2 C17 H13 SING N N 37 1H2 C17 H14 SING N N 38 1H2 C H15 SING N N 39 1H2 C H16 SING N N 40 1H2 C H17 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 1H2 SMILES ACDLabs 12.01 "n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C" 1H2 InChI InChI 1.03 "InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1" 1H2 InChIKey InChI 1.03 FEQUIPXIENTMJN-GOSISDBHSA-N 1H2 SMILES_CANONICAL CACTVS 3.370 "Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3ccccc3" 1H2 SMILES CACTVS 3.370 "Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3" 1H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc3)O" 1H2 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O" # 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 1H2 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol" 1H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-oxidanyl(phenyl)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1H2 "Create component" 2013-02-01 RCSB 1H2 "Initial release" 2013-02-08 RCSB #