data_0XV # _chem_comp.id 0XV _chem_comp.name "(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-05 _chem_comp.pdbx_modified_date 2012-11-09 _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 280.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0XV _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 4GQS _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 0XV CAV CAV C 0 1 N N N -79.272 19.353 -41.209 -1.295 2.580 -1.892 CAV 0XV 1 0XV CAI CAI C 0 1 Y N N -78.747 20.451 -42.130 -1.887 1.452 -1.087 CAI 0XV 2 0XV OAH OAH O 0 1 Y N N -77.460 20.903 -42.041 -3.034 0.825 -1.370 OAH 0XV 3 0XV CAB CAB C 0 1 Y N N -77.265 21.873 -42.978 -3.302 -0.141 -0.468 CAB 0XV 4 0XV CAC CAC C 0 1 Y N N -76.125 22.655 -43.302 -4.346 -1.048 -0.329 CAC 0XV 5 0XV CAD CAD C 0 1 Y N N -76.197 23.610 -44.343 -4.348 -1.940 0.722 CAD 0XV 6 0XV CAE CAE C 0 1 Y N N -77.406 23.785 -45.060 -3.316 -1.944 1.649 CAE 0XV 7 0XV CAF CAF C 0 1 Y N N -78.547 23.009 -44.742 -2.272 -1.052 1.527 CAF 0XV 8 0XV CAA CAA C 0 1 Y N N -78.472 22.049 -43.694 -2.259 -0.148 0.470 CAA 0XV 9 0XV CAG CAG C 0 1 Y N N -79.397 21.151 -43.152 -1.331 0.915 0.034 CAG 0XV 10 0XV CAJ CAJ C 0 1 N N N -80.867 20.981 -43.620 -0.071 1.312 0.678 CAJ 0XV 11 0XV OAK OAK O 0 1 N N N -81.201 19.901 -44.109 -0.060 2.225 1.483 OAK 0XV 12 0XV CAL CAL C 0 1 Y N N -81.940 22.107 -43.492 1.181 0.603 0.350 CAL 0XV 13 0XV CAM CAM C 0 1 Y N N -83.264 21.866 -43.955 1.194 -0.367 -0.657 CAM 0XV 14 0XV CAN CAN C 0 1 Y N N -84.253 22.878 -43.851 2.364 -1.026 -0.961 CAN 0XV 15 0XV CAO CAO C 0 1 N N N -85.672 22.590 -44.359 2.379 -2.072 -2.046 CAO 0XV 16 0XV CAP CAP C 0 1 Y N N -83.939 24.147 -43.283 3.532 -0.728 -0.268 CAP 0XV 17 0XV OAW OAW O 0 1 N N N -84.900 25.114 -43.189 4.684 -1.379 -0.571 OAW 0XV 18 0XV CAQ CAQ C 0 1 Y N N -82.616 24.386 -42.821 3.524 0.236 0.733 CAQ 0XV 19 0XV CAT CAT C 0 1 N N N -82.245 25.740 -42.205 4.793 0.557 1.480 CAT 0XV 20 0XV CAU CAU C 0 1 Y N N -81.627 23.378 -42.923 2.359 0.904 1.040 CAU 0XV 21 0XV H1 H1 H 0 1 N N N -78.472 19.034 -40.525 -1.904 2.752 -2.780 H1 0XV 22 0XV H2 H2 H 0 1 N N N -80.121 19.739 -40.626 -1.272 3.486 -1.286 H2 0XV 23 0XV H3 H3 H 0 1 N N N -79.602 18.495 -41.813 -0.281 2.318 -2.193 H3 0XV 24 0XV H4 H4 H 0 1 N N N -75.204 22.521 -42.754 -5.155 -1.053 -1.044 H4 0XV 25 0XV H5 H5 H 0 1 N N N -75.331 24.205 -44.591 -5.162 -2.642 0.826 H5 0XV 26 0XV H6 H6 H 0 1 N N N -77.458 24.515 -45.854 -3.331 -2.648 2.468 H6 0XV 27 0XV H7 H7 H 0 1 N N N -79.467 23.145 -45.291 -1.469 -1.055 2.249 H7 0XV 28 0XV H8 H8 H 0 1 N N N -83.517 20.909 -44.387 0.287 -0.600 -1.195 H8 0XV 29 0XV H9 H9 H 0 1 N N N -86.275 22.167 -43.543 2.609 -1.601 -3.001 H9 0XV 30 0XV H10 H10 H 0 1 N N N -86.133 23.526 -44.709 3.137 -2.821 -1.818 H10 0XV 31 0XV H11 H11 H 0 1 N N N -85.625 21.871 -45.191 1.401 -2.550 -2.103 H11 0XV 32 0XV H12 H12 H 0 1 N N N -84.529 25.892 -42.790 5.212 -0.946 -1.256 H12 0XV 33 0XV H13 H13 H 0 1 N N N -82.420 25.710 -41.119 5.325 1.357 0.966 H13 0XV 34 0XV H14 H14 H 0 1 N N N -81.183 25.953 -42.399 4.548 0.876 2.493 H14 0XV 35 0XV H15 H15 H 0 1 N N N -82.865 26.529 -42.655 5.424 -0.331 1.521 H15 0XV 36 0XV H16 H16 H 0 1 N N N -80.626 23.573 -42.567 2.355 1.655 1.815 H16 0XV 37 # 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 0XV CAE CAF DOUB Y N 1 0XV CAE CAD SING Y N 2 0XV CAF CAA SING Y N 3 0XV CAO CAN SING N N 4 0XV CAD CAC DOUB Y N 5 0XV OAK CAJ DOUB N N 6 0XV CAM CAN DOUB Y N 7 0XV CAM CAL SING Y N 8 0XV CAN CAP SING Y N 9 0XV CAA CAG SING Y N 10 0XV CAA CAB DOUB Y N 11 0XV CAJ CAL SING N N 12 0XV CAJ CAG SING N N 13 0XV CAL CAU DOUB Y N 14 0XV CAC CAB SING Y N 15 0XV CAP OAW SING N N 16 0XV CAP CAQ DOUB Y N 17 0XV CAG CAI DOUB Y N 18 0XV CAB OAH SING Y N 19 0XV CAU CAQ SING Y N 20 0XV CAQ CAT SING N N 21 0XV CAI OAH SING Y N 22 0XV CAI CAV SING N N 23 0XV CAV H1 SING N N 24 0XV CAV H2 SING N N 25 0XV CAV H3 SING N N 26 0XV CAC H4 SING N N 27 0XV CAD H5 SING N N 28 0XV CAE H6 SING N N 29 0XV CAF H7 SING N N 30 0XV CAM H8 SING N N 31 0XV CAO H9 SING N N 32 0XV CAO H10 SING N N 33 0XV CAO H11 SING N N 34 0XV OAW H12 SING N N 35 0XV CAT H13 SING N N 36 0XV CAT H14 SING N N 37 0XV CAT H15 SING N N 38 0XV CAU H16 SING N N 39 # 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 0XV SMILES ACDLabs 12.01 "O=C(c1c2ccccc2oc1C)c3cc(c(O)c(c3)C)C" 0XV InChI InChI 1.03 "InChI=1S/C18H16O3/c1-10-8-13(9-11(2)17(10)19)18(20)16-12(3)21-15-7-5-4-6-14(15)16/h4-9,19H,1-3H3" 0XV InChIKey InChI 1.03 CIXADHNQIHMLIL-UHFFFAOYSA-N 0XV SMILES_CANONICAL CACTVS 3.370 "Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3" 0XV SMILES CACTVS 3.370 "Cc1oc2ccccc2c1C(=O)c3cc(C)c(O)c(C)c3" 0XV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C" 0XV SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)C(=O)c2c(oc3c2cccc3)C" # 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 0XV "SYSTEMATIC NAME" ACDLabs 12.01 "(4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone" 0XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3,5-dimethyl-4-oxidanyl-phenyl)-(2-methyl-1-benzofuran-3-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0XV "Create component" 2012-09-05 RCSB 0XV "Initial release" 2012-11-09 RCSB #