data_MR5 # _chem_comp.id MR5 _chem_comp.name "4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H7 Br2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-06 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 369.008 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MR5 _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 MR5 CAH CAH C 0 1 Y N N 0.754 1.054 -27.477 -0.148 -1.215 -0.003 CAH MR5 1 MR5 CAL CAL C 0 1 Y N N 0.679 0.966 -28.856 -1.527 -1.207 -0.004 CAL MR5 2 MR5 BR1 BR1 BR 0 0 N N N 1.506 2.152 -29.978 -2.481 -2.839 -0.005 BR1 MR5 3 MR5 CAO CAO C 0 1 Y N N 0.027 0.006 -29.445 -2.216 -0.000 -0.005 CAO MR5 4 MR5 OAA OAA O 0 1 N N N -0.253 -0.293 -30.793 -3.575 0.004 -0.005 OAA MR5 5 MR5 CAM CAM C 0 1 Y N N -0.719 -0.968 -28.602 -1.520 1.202 -0.004 CAM MR5 6 MR5 BR2 BR2 BR 0 0 N N N -1.801 -2.448 -29.223 -2.464 2.841 -0.004 BR2 MR5 7 MR5 CAI CAI C 0 1 Y N N -0.654 -0.896 -27.210 -0.141 1.202 -0.003 CAI MR5 8 MR5 CAN CAN C 0 1 Y N N 0.124 0.130 -26.648 0.556 -0.009 -0.002 CAN MR5 9 MR5 CAP CAP C 0 1 Y N N 0.145 0.220 -25.268 2.033 -0.013 -0.001 CAP MR5 10 MR5 OAK OAK O 0 1 Y N N 0.410 1.411 -24.732 2.808 1.088 -0.000 OAK MR5 11 MR5 CAR CAR C 0 1 Y N N 0.348 1.290 -23.367 4.101 0.692 0.001 CAR MR5 12 MR5 CAG CAG C 0 1 Y N N 0.538 2.227 -22.365 5.311 1.367 0.002 CAG MR5 13 MR5 CAE CAE C 0 1 Y N N 0.423 1.870 -21.037 6.494 0.658 0.002 CAE MR5 14 MR5 CAD CAD C 0 1 Y N N 0.088 0.561 -20.736 6.484 -0.729 0.003 CAD MR5 15 MR5 CAF CAF C 0 1 Y N N -0.121 -0.382 -21.742 5.292 -1.417 0.002 CAF MR5 16 MR5 CAQ CAQ C 0 1 Y N N 0.004 -0.018 -23.095 4.085 -0.712 0.002 CAQ MR5 17 MR5 NAJ NAJ N 0 1 Y N N -0.127 -0.647 -24.278 2.780 -1.088 0.006 NAJ MR5 18 MR5 HAH HAH H 0 1 N N N 1.317 1.861 -27.032 0.387 -2.153 0.002 HAH MR5 19 MR5 HOAA HOAA H 0 0 N N N -0.316 0.514 -31.290 -3.968 0.005 0.878 HOAA MR5 20 MR5 HAI HAI H 0 1 N N N -1.182 -1.603 -26.588 0.400 2.137 -0.003 HAI MR5 21 MR5 HAG HAG H 0 1 N N N 0.779 3.247 -22.626 5.327 2.447 0.001 HAG MR5 22 MR5 HAE HAE H 0 1 N N N 0.590 2.593 -20.253 7.436 1.187 0.002 HAE MR5 23 MR5 HAD HAD H 0 1 N N N -0.013 0.264 -19.702 7.417 -1.272 0.003 HAD MR5 24 MR5 HAF HAF H 0 1 N N N -0.380 -1.397 -21.481 5.289 -2.497 0.001 HAF MR5 25 # # 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 MR5 CAH CAL SING Y N 1 MR5 CAH CAN DOUB Y N 2 MR5 CAH HAH SING N N 3 MR5 CAL BR1 SING N N 4 MR5 CAL CAO DOUB Y N 5 MR5 CAO OAA SING N N 6 MR5 CAO CAM SING Y N 7 MR5 OAA HOAA SING N N 8 MR5 CAM BR2 SING N N 9 MR5 CAM CAI DOUB Y N 10 MR5 CAI CAN SING Y N 11 MR5 CAI HAI SING N N 12 MR5 CAN CAP SING Y N 13 MR5 CAP OAK SING Y N 14 MR5 CAP NAJ DOUB Y N 15 MR5 OAK CAR SING Y N 16 MR5 CAR CAQ DOUB Y N 17 MR5 CAR CAG SING Y N 18 MR5 CAG CAE DOUB Y N 19 MR5 CAG HAG SING N N 20 MR5 CAE CAD SING Y N 21 MR5 CAE HAE SING N N 22 MR5 CAD CAF DOUB Y N 23 MR5 CAD HAD SING N N 24 MR5 CAF CAQ SING Y N 25 MR5 CAF HAF SING N N 26 MR5 CAQ NAJ SING Y N 27 # # 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 MR5 SMILES ACDLabs 10.04 "Brc3cc(c1nc2ccccc2o1)cc(Br)c3O" MR5 SMILES_CANONICAL CACTVS 3.341 "Oc1c(Br)cc(cc1Br)c2oc3ccccc3n2" MR5 SMILES CACTVS 3.341 "Oc1c(Br)cc(cc1Br)c2oc3ccccc3n2" MR5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nc(o2)c3cc(c(c(c3)Br)O)Br" MR5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nc(o2)c3cc(c(c(c3)Br)O)Br" MR5 InChI InChI 1.03 "InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H" MR5 InChIKey InChI 1.03 DMOJYCAJRLAKQW-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 MR5 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol" MR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(1,3-benzoxazol-2-yl)-2,6-dibromo-phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MR5 "Create component" 2007-07-06 RCSB MR5 "Modify aromatic_flag" 2011-06-04 RCSB MR5 "Modify descriptor" 2011-06-04 RCSB MR5 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MR5 _pdbx_chem_comp_synonyms.name "2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##