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 #