data_HWK # _chem_comp.id HWK _chem_comp.name "2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2020-01-24 _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 270.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HWK _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 6QCK _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 HWK C10 C1 C 0 1 N N N -14.859 -37.579 -11.458 -1.170 -0.814 -0.939 C10 HWK 1 HWK C15 C2 C 0 1 Y N N -19.884 -38.356 -13.544 4.552 -0.820 1.049 C15 HWK 2 HWK C17 C3 C 0 1 Y N N -20.385 -40.485 -14.540 5.304 0.904 -0.436 C17 HWK 3 HWK C02 C4 C 0 1 N N N -11.961 -38.057 -12.052 -2.164 1.691 0.115 C02 HWK 4 HWK C04 C5 C 0 1 Y N N -12.817 -37.154 -12.939 -3.059 0.518 0.054 C04 HWK 5 HWK C05 C6 C 0 1 Y N N -12.213 -36.542 -14.024 -4.379 0.619 0.498 C05 HWK 6 HWK C06 C7 C 0 1 Y N N -12.942 -35.692 -14.840 -5.212 -0.479 0.432 C06 HWK 7 HWK C07 C8 C 0 1 Y N N -14.283 -35.466 -14.534 -4.741 -1.679 -0.071 C07 HWK 8 HWK C08 C9 C 0 1 Y N N -14.893 -36.071 -13.452 -3.434 -1.786 -0.512 C08 HWK 9 HWK C09 C10 C 0 1 Y N N -14.158 -36.923 -12.635 -2.591 -0.697 -0.452 C09 HWK 10 HWK C11 C11 C 0 1 N N N -15.421 -38.955 -11.841 -0.231 -0.961 0.260 C11 HWK 11 HWK C12 C12 C 0 1 N N N -16.310 -38.880 -13.081 1.213 -1.080 -0.234 C12 HWK 12 HWK C14 C13 C 0 1 Y N N -18.552 -38.773 -13.364 3.265 -0.689 0.554 C14 HWK 13 HWK C16 C14 C 0 1 Y N N -20.791 -39.221 -14.143 5.568 -0.024 0.554 C16 HWK 14 HWK C18 C15 C 0 1 Y N N -19.065 -40.896 -14.361 4.024 1.032 -0.943 C18 HWK 15 HWK C19 C16 C 0 1 Y N N -18.147 -40.021 -13.765 2.999 0.242 -0.447 C19 HWK 16 HWK O01 O1 O 0 1 N N N -10.753 -38.193 -12.366 -1.046 1.627 -0.355 O01 HWK 17 HWK O03 O2 O 0 1 N N N -12.422 -38.572 -11.008 -2.587 2.832 0.693 O03 HWK 18 HWK O13 O3 O 0 1 N N N -17.454 -38.099 -12.783 2.105 -1.336 0.867 O13 HWK 19 HWK O20 O4 O 0 1 N N N -16.769 -40.171 -13.445 1.675 0.171 -0.768 O20 HWK 20 HWK H1 H1 H 0 1 N N N -14.139 -37.702 -10.635 -1.077 -1.689 -1.583 H1 HWK 21 HWK H2 H2 H 0 1 N N N -15.686 -36.933 -11.128 -0.903 0.081 -1.502 H2 HWK 22 HWK H3 H3 H 0 1 N N N -20.198 -37.375 -13.220 4.761 -1.541 1.826 H3 HWK 23 HWK H4 H4 H 0 1 N N N -21.098 -41.158 -14.992 6.101 1.521 -0.823 H4 HWK 24 HWK H5 H5 H 0 1 N N N -11.170 -36.728 -14.235 -4.747 1.555 0.891 H5 HWK 25 HWK H6 H6 H 0 1 N N N -12.482 -35.216 -15.693 -6.233 -0.402 0.775 H6 HWK 26 HWK H7 H7 H 0 1 N N N -14.860 -34.801 -15.159 -5.397 -2.535 -0.119 H7 HWK 27 HWK H8 H8 H 0 1 N N N -15.936 -35.883 -13.242 -3.073 -2.726 -0.904 H8 HWK 28 HWK H9 H9 H 0 1 N N N -16.015 -39.344 -11.000 -0.323 -0.086 0.903 H9 HWK 29 HWK H10 H10 H 0 1 N N N -14.583 -39.638 -12.045 -0.497 -1.856 0.823 H10 HWK 30 HWK H11 H11 H 0 1 N N N -15.738 -38.428 -13.905 1.296 -1.866 -0.985 H11 HWK 31 HWK H12 H12 H 0 1 N N N -21.813 -38.908 -14.299 6.571 -0.127 0.942 H12 HWK 32 HWK H13 H13 H 0 1 N N N -18.753 -41.880 -14.679 3.820 1.758 -1.716 H13 HWK 33 HWK H14 H14 H 0 1 N N N -11.731 -39.039 -10.553 -1.965 3.573 0.709 H14 HWK 34 # # 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 HWK C06 C07 DOUB Y N 1 HWK C06 C05 SING Y N 2 HWK C17 C18 DOUB Y N 3 HWK C17 C16 SING Y N 4 HWK C07 C08 SING Y N 5 HWK C18 C19 SING Y N 6 HWK C16 C15 DOUB Y N 7 HWK C05 C04 DOUB Y N 8 HWK C19 O20 SING N N 9 HWK C19 C14 DOUB Y N 10 HWK C15 C14 SING Y N 11 HWK C08 C09 DOUB Y N 12 HWK O20 C12 SING N N 13 HWK C14 O13 SING N N 14 HWK C12 O13 SING N N 15 HWK C12 C11 SING N N 16 HWK C04 C09 SING Y N 17 HWK C04 C02 SING N N 18 HWK C09 C10 SING N N 19 HWK O01 C02 DOUB N N 20 HWK C02 O03 SING N N 21 HWK C11 C10 SING N N 22 HWK C10 H1 SING N N 23 HWK C10 H2 SING N N 24 HWK C15 H3 SING N N 25 HWK C17 H4 SING N N 26 HWK C05 H5 SING N N 27 HWK C06 H6 SING N N 28 HWK C07 H7 SING N N 29 HWK C08 H8 SING N N 30 HWK C11 H9 SING N N 31 HWK C11 H10 SING N N 32 HWK C12 H11 SING N N 33 HWK C16 H12 SING N N 34 HWK C18 H13 SING N N 35 HWK O03 H14 SING N N 36 # # 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 HWK InChI InChI 1.03 "InChI=1S/C16H14O4/c17-16(18)12-6-2-1-5-11(12)9-10-15-19-13-7-3-4-8-14(13)20-15/h1-8,15H,9-10H2,(H,17,18)" HWK InChIKey InChI 1.03 FPSRKTHSSUQHQJ-UHFFFAOYSA-N HWK SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1CCC2Oc3ccccc3O2" HWK SMILES CACTVS 3.385 "OC(=O)c1ccccc1CCC2Oc3ccccc3O2" HWK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O" HWK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)CCC2Oc3ccccc3O2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id HWK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[2-(1,3-benzodioxol-2-yl)ethyl]benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HWK "Create component" 2019-01-02 EBI HWK "Initial release" 2020-01-29 RCSB ##