data_MR6
# 
_chem_comp.id                                    MR6 
_chem_comp.name                                  "2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-06 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        223.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MR6 
_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        ? 
_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 
MR6 CAA  CAA  C 0 1 N N N 0.831  -2.181 -10.749 4.004  2.507  -0.000 CAA  MR6 1  
MR6 CAL  CAL  C 0 1 Y N N 0.535  -0.817 -10.009 3.243  1.206  0.001  CAL  MR6 2  
MR6 CAH  CAH  C 0 1 Y N N 0.786  -0.769 -8.631  1.864  1.215  0.000  CAH  MR6 3  
MR6 CAG  CAG  C 0 1 Y N N 0.035  0.357  -10.664 3.930  0.005  -0.002 CAG  MR6 4  
MR6 CAM  CAM  C 0 1 Y N N -0.194 1.550  -9.912  3.240  -1.194 -0.001 CAM  MR6 5  
MR6 CAB  CAB  C 0 1 N N N -0.756 2.856  -10.576 3.996  -2.497 -0.004 CAB  MR6 6  
MR6 CAI  CAI  C 0 1 Y N N 0.077  1.550  -8.537  1.860  -1.198 0.004  CAI  MR6 7  
MR6 CAN  CAN  C 0 1 Y N N 0.561  0.398  -7.896  1.161  0.010  0.002  CAN  MR6 8  
MR6 CAO  CAO  C 0 1 Y N N 0.810  0.364  -6.512  -0.317 0.012  0.000  CAO  MR6 9  
MR6 OAK  OAK  O 0 1 Y N N 0.833  -0.826 -5.821  -1.091 -1.090 0.002  OAK  MR6 10 
MR6 CAQ  CAQ  C 0 1 Y N N 1.083  -0.520 -4.509  -2.384 -0.696 0.001  CAQ  MR6 11 
MR6 CAF  CAF  C 0 1 Y N N 1.233  -1.302 -3.366  -3.593 -1.373 0.001  CAF  MR6 12 
MR6 CAD  CAD  C 0 1 Y N N 1.497  -0.701 -2.138  -4.778 -0.666 -0.001 CAD  MR6 13 
MR6 CAC  CAC  C 0 1 Y N N 1.618  0.687  -2.051  -4.769 0.721  -0.003 CAC  MR6 14 
MR6 CAE  CAE  C 0 1 Y N N 1.473  1.473  -3.202  -3.578 1.411  -0.003 CAE  MR6 15 
MR6 CAP  CAP  C 0 1 Y N N 1.204  0.873  -4.433  -2.370 0.708  -0.001 CAP  MR6 16 
MR6 NAJ  NAJ  N 0 1 Y N N 1.027  1.378  -5.660  -1.066 1.086  0.004  NAJ  MR6 17 
MR6 HAA1 1HAA H 0 0 N N N 0.900  -2.004 -11.832 4.184  2.822  -1.028 HAA1 MR6 18 
MR6 HAA2 2HAA H 0 0 N N N 1.782  -2.597 -10.385 3.421  3.270  0.516  HAA2 MR6 19 
MR6 HAA3 3HAA H 0 0 N N N 0.017  -2.892 -10.545 4.957  2.372  0.510  HAA3 MR6 20 
MR6 HAH  HAH  H 0 1 N N N 1.160  -1.649 -8.129  1.329  2.154  -0.001 HAH  MR6 21 
MR6 HAG  HAG  H 0 1 N N N -0.168 0.339  -11.725 5.010  0.004  -0.006 HAG  MR6 22 
MR6 HAB1 1HAB H 0 0 N N N -0.888 3.632  -9.807  4.182  -2.812 1.023  HAB1 MR6 23 
MR6 HAB2 2HAB H 0 0 N N N -0.049 3.213  -11.339 3.407  -3.257 -0.517 HAB2 MR6 24 
MR6 HAB3 3HAB H 0 0 N N N -1.726 2.639  -11.047 4.946  -2.364 -0.521 HAB3 MR6 25 
MR6 HAI  HAI  H 0 1 N N N -0.089 2.449  -7.962  1.322  -2.135 0.006  HAI  MR6 26 
MR6 HAF  HAF  H 0 1 N N N 1.144  -2.376 -3.432  -3.609 -2.453 0.002  HAF  MR6 27 
MR6 HAD  HAD  H 0 1 N N N 1.608  -1.309 -1.252  -5.719 -1.196 -0.000 HAD  MR6 28 
MR6 HAC  HAC  H 0 1 N N N 1.823  1.154  -1.099  -5.703 1.264  -0.004 HAC  MR6 29 
MR6 HAE  HAE  H 0 1 N N N 1.570  2.547  -3.136  -3.576 2.491  -0.006 HAE  MR6 30 
# 
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 
MR6 CAA CAL  SING N N 1  
MR6 CAA HAA1 SING N N 2  
MR6 CAA HAA2 SING N N 3  
MR6 CAA HAA3 SING N N 4  
MR6 CAL CAG  DOUB Y N 5  
MR6 CAL CAH  SING Y N 6  
MR6 CAH CAN  DOUB Y N 7  
MR6 CAH HAH  SING N N 8  
MR6 CAG CAM  SING Y N 9  
MR6 CAG HAG  SING N N 10 
MR6 CAM CAB  SING N N 11 
MR6 CAM CAI  DOUB Y N 12 
MR6 CAB HAB1 SING N N 13 
MR6 CAB HAB2 SING N N 14 
MR6 CAB HAB3 SING N N 15 
MR6 CAI CAN  SING Y N 16 
MR6 CAI HAI  SING N N 17 
MR6 CAN CAO  SING Y N 18 
MR6 CAO OAK  SING Y N 19 
MR6 CAO NAJ  DOUB Y N 20 
MR6 OAK CAQ  SING Y N 21 
MR6 CAQ CAP  DOUB Y N 22 
MR6 CAQ CAF  SING Y N 23 
MR6 CAF CAD  DOUB Y N 24 
MR6 CAF HAF  SING N N 25 
MR6 CAD CAC  SING Y N 26 
MR6 CAD HAD  SING N N 27 
MR6 CAC CAE  DOUB Y N 28 
MR6 CAC HAC  SING N N 29 
MR6 CAE CAP  SING Y N 30 
MR6 CAE HAE  SING N N 31 
MR6 CAP NAJ  SING Y N 32 
# 
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 
MR6 SMILES           ACDLabs              10.04 "n1c3ccccc3oc1c2cc(cc(c2)C)C"                                                       
MR6 SMILES_CANONICAL CACTVS               3.341 "Cc1cc(C)cc(c1)c2oc3ccccc3n2"                                                       
MR6 SMILES           CACTVS               3.341 "Cc1cc(C)cc(c1)c2oc3ccccc3n2"                                                       
MR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)c2nc3ccccc3o2)C"                                                       
MR6 SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1cc(cc(c1)c2nc3ccccc3o2)C"                                                       
MR6 InChI            InChI                1.03  "InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3" 
MR6 InChIKey         InChI                1.03  BIHLSRJPJFOESJ-UHFFFAOYSA-N                                                         
# 
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 
MR6 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3,5-dimethylphenyl)-1,3-benzoxazole" 
MR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3,5-dimethylphenyl)-1,3-benzoxazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MR6 "Create component"     2007-07-06 RCSB 
MR6 "Modify aromatic_flag" 2011-06-04 RCSB 
MR6 "Modify descriptor"    2011-06-04 RCSB 
# 
