data_OZM # _chem_comp.id OZM _chem_comp.name "(6-benzyl-1-benzofuran-3-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2019-12-20 _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 266.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZM _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 6PVZ _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 OZM C10 C1 C 0 1 N N N 19.073 -12.998 5.751 2.447 0.305 -1.677 C10 OZM 1 OZM C13 C2 C 0 1 Y N N 16.585 -15.947 5.330 5.036 -0.974 0.756 C13 OZM 2 OZM C15 C3 C 0 1 Y N N 18.543 -16.379 3.934 4.878 1.403 0.996 C15 OZM 3 OZM C17 C4 C 0 1 Y N N 18.481 -11.715 3.576 0.392 1.288 -0.642 C17 OZM 4 OZM C02 C5 C 0 1 N N N 19.126 -7.684 0.490 -4.698 0.697 0.167 C02 OZM 5 OZM C03 C6 C 0 1 N N N 20.293 -8.693 0.234 -3.784 0.235 1.272 C03 OZM 6 OZM C04 C7 C 0 1 Y N N 20.790 -9.359 1.421 -2.668 -0.592 0.688 C04 OZM 7 OZM C05 C8 C 0 1 Y N N 22.125 -9.214 1.976 -2.626 -1.927 0.581 C05 OZM 8 OZM C07 C9 C 0 1 Y N N 21.080 -10.613 3.413 -0.703 -1.242 -0.287 C07 OZM 9 OZM C08 C10 C 0 1 Y N N 20.739 -11.486 4.484 0.546 -1.099 -0.877 C08 OZM 10 OZM C09 C11 C 0 1 Y N N 19.449 -12.039 4.586 1.087 0.158 -1.046 C09 OZM 11 OZM C11 C12 C 0 1 Y N N 18.439 -14.324 5.292 3.505 0.267 -0.604 C11 OZM 12 OZM C12 C13 C 0 1 Y N N 17.169 -14.724 5.761 4.065 -0.939 -0.228 C12 OZM 13 OZM C14 C14 C 0 1 Y N N 17.273 -16.776 4.415 5.442 0.197 1.367 C14 OZM 14 OZM C16 C15 C 0 1 Y N N 19.115 -15.158 4.371 3.907 1.438 0.012 C16 OZM 15 OZM C18 C16 C 0 1 Y N N 18.820 -10.837 2.494 -0.851 1.168 -0.060 C18 OZM 16 OZM C19 C17 C 0 1 Y N N 20.134 -10.282 2.416 -1.407 -0.097 0.122 C19 OZM 17 OZM O01 O1 O 0 1 N N N 19.381 -6.501 0.947 -5.769 1.453 0.453 O01 OZM 18 OZM O06 O2 O 0 1 Y N N 22.213 -9.966 3.104 -1.472 -2.310 0.008 O06 OZM 19 OZM O20 O3 O 0 1 N N N 17.901 -8.023 0.287 -4.467 0.386 -0.978 O20 OZM 20 OZM H102 H1 H 0 0 N N N 19.987 -13.230 6.317 2.613 -0.512 -2.379 H102 OZM 21 OZM H101 H2 H 0 0 N N N 18.357 -12.481 6.407 2.501 1.256 -2.207 H101 OZM 22 OZM H131 H3 H 0 0 N N N 15.615 -16.243 5.702 5.473 -1.916 1.050 H131 OZM 23 OZM H151 H4 H 0 0 N N N 19.076 -17.006 3.234 5.192 2.318 1.477 H151 OZM 24 OZM H171 H5 H 0 0 N N N 17.488 -12.137 3.632 0.828 2.266 -0.781 H171 OZM 25 OZM H031 H6 H 0 0 N N N 19.933 -9.462 -0.465 -3.365 1.102 1.783 H031 OZM 26 OZM H032 H7 H 0 0 N N N 21.128 -8.142 -0.224 -4.349 -0.368 1.983 H032 OZM 27 OZM H051 H8 H 0 0 N N N 22.917 -8.608 1.560 -3.407 -2.598 0.908 H051 OZM 28 OZM H081 H9 H 0 0 N N N 21.482 -11.728 5.230 1.097 -1.971 -1.195 H081 OZM 29 OZM H121 H10 H 0 0 N N N 16.634 -14.093 6.456 3.745 -1.855 -0.703 H121 OZM 30 OZM H141 H11 H 0 0 N N N 16.833 -17.705 4.085 6.200 0.170 2.136 H141 OZM 31 OZM H161 H12 H 0 0 N N N 20.082 -14.860 3.995 3.466 2.380 -0.279 H161 OZM 32 OZM H181 H13 H 0 0 N N N 18.084 -10.596 1.741 -1.391 2.049 0.255 H181 OZM 33 OZM H1 H14 H 0 1 N N N 18.567 -6.027 1.073 -6.326 1.725 -0.289 H1 OZM 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 OZM C03 C02 SING N N 1 OZM C03 C04 SING N N 2 OZM O20 C02 DOUB N N 3 OZM C02 O01 SING N N 4 OZM C04 C05 DOUB Y N 5 OZM C04 C19 SING Y N 6 OZM C05 O06 SING Y N 7 OZM C19 C18 DOUB Y N 8 OZM C19 C07 SING Y N 9 OZM C18 C17 SING Y N 10 OZM O06 C07 SING Y N 11 OZM C07 C08 DOUB Y N 12 OZM C17 C09 DOUB Y N 13 OZM C15 C16 DOUB Y N 14 OZM C15 C14 SING Y N 15 OZM C16 C11 SING Y N 16 OZM C14 C13 DOUB Y N 17 OZM C08 C09 SING Y N 18 OZM C09 C10 SING N N 19 OZM C11 C10 SING N N 20 OZM C11 C12 DOUB Y N 21 OZM C13 C12 SING Y N 22 OZM C10 H102 SING N N 23 OZM C10 H101 SING N N 24 OZM C13 H131 SING N N 25 OZM C15 H151 SING N N 26 OZM C17 H171 SING N N 27 OZM C03 H031 SING N N 28 OZM C03 H032 SING N N 29 OZM C05 H051 SING N N 30 OZM C08 H081 SING N N 31 OZM C12 H121 SING N N 32 OZM C14 H141 SING N N 33 OZM C16 H161 SING N N 34 OZM C18 H181 SING N N 35 OZM O01 H1 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 OZM SMILES ACDLabs 12.01 "C(c1ccc2c(CC(O)=O)coc2c1)c3ccccc3" OZM InChI InChI 1.03 "InChI=1S/C17H14O3/c18-17(19)10-14-11-20-16-9-13(6-7-15(14)16)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)" OZM InChIKey InChI 1.03 NANLKTVMZIVCBJ-UHFFFAOYSA-N OZM SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1coc2cc(Cc3ccccc3)ccc12" OZM SMILES CACTVS 3.385 "OC(=O)Cc1coc2cc(Cc3ccccc3)ccc12" OZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2ccc3c(c2)occ3CC(=O)O" OZM SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2ccc3c(c2)occ3CC(=O)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 OZM "SYSTEMATIC NAME" ACDLabs 12.01 "(6-benzyl-1-benzofuran-3-yl)acetic acid" OZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[6-(phenylmethyl)-1-benzofuran-3-yl]ethanoic 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 OZM "Create component" 2019-07-22 RCSB OZM "Initial release" 2019-12-25 RCSB ##