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 
# 
