data_0LV # _chem_comp.id 0LV _chem_comp.name "(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-21 _chem_comp.pdbx_modified_date 2012-09-14 _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 178.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LV _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 4DT2 _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 0LV CAH CAH C 0 1 N N N -33.640 68.924 -13.116 -1.962 1.088 -0.271 CAH 0LV 1 0LV CAM CAM C 0 1 N N N -34.791 68.535 -12.225 -2.188 -0.410 0.043 CAM 0LV 2 0LV CAA CAA C 0 1 N N N -34.410 67.365 -11.295 -3.317 -0.980 -0.817 CAA 0LV 3 0LV CAB CAB C 0 1 N N N -36.092 68.223 -12.994 -2.482 -0.613 1.531 CAB 0LV 4 0LV OAI OAI O 0 1 N N N -34.878 69.771 -11.510 -0.927 -1.003 -0.312 OAI 0LV 5 0LV CAL CAL C 0 1 Y N N -35.135 70.579 -12.638 0.061 -0.078 -0.170 CAL 0LV 6 0LV CAK CAK C 0 1 Y N N -34.368 70.110 -13.735 -0.456 1.211 -0.144 CAK 0LV 7 0LV CAF CAF C 0 1 Y N N -34.371 70.755 -14.980 0.375 2.302 -0.019 CAF 0LV 8 0LV CAD CAD C 0 1 Y N N -35.151 71.889 -15.170 1.743 2.121 0.089 CAD 0LV 9 0LV CAE CAE C 0 1 Y N N -35.895 72.356 -14.082 2.269 0.842 0.071 CAE 0LV 10 0LV CAJ CAJ C 0 1 Y N N -35.865 71.756 -12.815 1.438 -0.252 -0.057 CAJ 0LV 11 0LV CAG CAG C 0 1 N N N -36.752 72.367 -11.717 2.023 -1.641 -0.074 CAG 0LV 12 0LV OAC OAC O 0 1 N N N -36.336 72.006 -10.379 3.444 -1.561 0.056 OAC 0LV 13 0LV H1 H1 H 0 1 N N N -33.380 68.147 -13.849 -2.288 1.327 -1.283 H1 0LV 14 0LV H2 H2 H 0 1 N N N -32.739 69.215 -12.555 -2.468 1.720 0.459 H2 0LV 15 0LV H3 H3 H 0 1 N N N -35.270 67.106 -10.659 -3.058 -0.877 -1.871 H3 0LV 16 0LV H4 H4 H 0 1 N N N -34.127 66.492 -11.901 -3.458 -2.035 -0.579 H4 0LV 17 0LV H5 H5 H 0 1 N N N -33.562 67.662 -10.661 -4.239 -0.436 -0.614 H5 0LV 18 0LV H6 H6 H 0 1 N N N -36.883 67.948 -12.281 -3.380 -0.057 1.803 H6 0LV 19 0LV H7 H7 H 0 1 N N N -36.404 69.111 -13.563 -2.638 -1.673 1.729 H7 0LV 20 0LV H8 H8 H 0 1 N N N -35.917 67.387 -13.687 -1.640 -0.253 2.121 H8 0LV 21 0LV H9 H9 H 0 1 N N N -33.768 70.371 -15.790 -0.040 3.299 -0.006 H9 0LV 22 0LV H10 H10 H 0 1 N N N -35.182 72.392 -16.125 2.397 2.974 0.186 H10 0LV 23 0LV H11 H11 H 0 1 N N N -36.524 73.222 -14.225 3.336 0.699 0.158 H11 0LV 24 0LV H12 H12 H 0 1 N N N -36.718 73.463 -11.810 1.614 -2.217 0.755 H12 0LV 25 0LV H13 H13 H 0 1 N N N -37.784 72.018 -11.868 1.771 -2.129 -1.015 H13 0LV 26 0LV H14 H14 H 0 1 N N N -36.918 72.410 -9.746 3.888 -2.420 0.053 H14 0LV 27 # 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 0LV CAD CAF DOUB Y N 1 0LV CAD CAE SING Y N 2 0LV CAF CAK SING Y N 3 0LV CAE CAJ DOUB Y N 4 0LV CAK CAH SING N N 5 0LV CAK CAL DOUB Y N 6 0LV CAH CAM SING N N 7 0LV CAB CAM SING N N 8 0LV CAJ CAL SING Y N 9 0LV CAJ CAG SING N N 10 0LV CAL OAI SING N N 11 0LV CAM OAI SING N N 12 0LV CAM CAA SING N N 13 0LV CAG OAC SING N N 14 0LV CAH H1 SING N N 15 0LV CAH H2 SING N N 16 0LV CAA H3 SING N N 17 0LV CAA H4 SING N N 18 0LV CAA H5 SING N N 19 0LV CAB H6 SING N N 20 0LV CAB H7 SING N N 21 0LV CAB H8 SING N N 22 0LV CAF H9 SING N N 23 0LV CAD H10 SING N N 24 0LV CAE H11 SING N N 25 0LV CAG H12 SING N N 26 0LV CAG H13 SING N N 27 0LV OAC H14 SING N N 28 # 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 0LV SMILES ACDLabs 12.01 "OCc2cccc1c2OC(C1)(C)C" 0LV InChI InChI 1.03 "InChI=1S/C11H14O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,12H,6-7H2,1-2H3" 0LV InChIKey InChI 1.03 LKFXMRFTJVYQMT-UHFFFAOYSA-N 0LV SMILES_CANONICAL CACTVS 3.370 "CC1(C)Cc2cccc(CO)c2O1" 0LV SMILES CACTVS 3.370 "CC1(C)Cc2cccc(CO)c2O1" 0LV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(Cc2cccc(c2O1)CO)C" 0LV SMILES "OpenEye OEToolkits" 1.7.6 "CC1(Cc2cccc(c2O1)CO)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 0LV "SYSTEMATIC NAME" ACDLabs 12.01 "(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol" 0LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2,2-dimethyl-3H-1-benzofuran-7-yl)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 0LV "Create component" 2012-02-21 RCSB 0LV "Initial release" 2012-09-14 RCSB #