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 
# 
