data_A5Z # _chem_comp.id A5Z _chem_comp.name "[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 Cl2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _chem_comp.pdbx_modified_date 2017-10-27 _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 258.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5Z _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 5ORT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A5Z C10 C1 C 0 1 Y N N -10.463 12.954 -17.758 1.337 1.312 0.305 C10 A5Z 1 A5Z C9 C2 C 0 1 Y N N -10.225 11.790 -17.053 2.662 1.617 0.061 C9 A5Z 2 A5Z C8 C3 C 0 1 Y N N -11.119 11.367 -16.104 3.554 0.616 -0.276 C8 A5Z 3 A5Z C7 C4 C 0 1 Y N N -12.252 12.097 -15.839 3.127 -0.696 -0.371 C7 A5Z 4 A5Z C4 C5 C 0 1 N N N -11.773 14.329 -20.771 -1.693 1.165 -1.343 C4 A5Z 5 A5Z C5 C6 C 0 1 Y N N -11.598 13.720 -17.495 0.900 -0.008 0.212 C5 A5Z 6 A5Z C6 C7 C 0 1 Y N N -12.481 13.277 -16.522 1.804 -1.013 -0.129 C6 A5Z 7 A5Z C3 C8 C 0 1 Y N N -11.942 15.253 -19.615 -1.660 0.172 -0.210 C3 A5Z 8 A5Z C2 C9 C 0 1 Y N N -11.875 14.980 -18.223 -0.522 -0.342 0.472 C2 A5Z 9 A5Z C1 C10 C 0 1 Y N N -12.242 16.562 -19.672 -2.705 -0.433 0.398 C1 A5Z 10 A5Z CL1 CL1 CL 0 0 N N N -9.318 13.491 -18.933 0.220 2.570 0.735 CL1 A5Z 11 A5Z CL CL2 CL 0 0 N N N -13.913 14.188 -16.191 1.269 -2.661 -0.249 CL A5Z 12 A5Z N N1 N 0 1 Y N N -12.122 16.065 -17.522 -0.984 -1.171 1.376 N A5Z 13 A5Z O O1 O 0 1 Y N N -12.338 17.063 -18.412 -2.191 -1.230 1.345 O A5Z 14 A5Z O1 O2 O 0 1 N N N -13.027 13.744 -21.113 -1.768 0.466 -2.587 O1 A5Z 15 A5Z C C11 C 0 1 N N N -12.469 17.521 -20.776 -4.166 -0.247 0.075 C A5Z 16 A5Z H1 H1 H 0 1 N N N -9.334 11.213 -17.250 3.002 2.640 0.133 H1 A5Z 17 A5Z H2 H2 H 0 1 N N N -10.931 10.453 -15.560 4.589 0.859 -0.467 H2 A5Z 18 A5Z H3 H3 H 0 1 N N N -12.960 11.751 -15.101 3.828 -1.474 -0.634 H3 A5Z 19 A5Z H4 H4 H 0 1 N N N -11.061 13.535 -20.502 -2.566 1.810 -1.236 H4 A5Z 20 A5Z H5 H5 H 0 1 N N N -11.386 14.891 -21.633 -0.788 1.772 -1.321 H5 A5Z 21 A5Z H6 H6 H 0 1 N N N -12.912 13.156 -21.850 -1.793 1.044 -3.362 H6 A5Z 22 A5Z H7 H7 H 0 1 N N N -12.685 18.516 -20.360 -4.466 -0.973 -0.681 H7 A5Z 23 A5Z H8 H8 H 0 1 N N N -11.569 17.575 -21.406 -4.759 -0.394 0.977 H8 A5Z 24 A5Z H9 H9 H 0 1 N N N -13.322 17.185 -21.384 -4.328 0.762 -0.306 H9 A5Z 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 A5Z O1 C4 SING N N 1 A5Z C C1 SING N N 2 A5Z C4 C3 SING N N 3 A5Z C1 C3 DOUB Y N 4 A5Z C1 O SING Y N 5 A5Z C3 C2 SING Y N 6 A5Z CL1 C10 SING N N 7 A5Z O N SING Y N 8 A5Z C2 N DOUB Y N 9 A5Z C2 C5 SING N N 10 A5Z C10 C5 DOUB Y N 11 A5Z C10 C9 SING Y N 12 A5Z C5 C6 SING Y N 13 A5Z C9 C8 DOUB Y N 14 A5Z C6 CL SING N N 15 A5Z C6 C7 DOUB Y N 16 A5Z C8 C7 SING Y N 17 A5Z C9 H1 SING N N 18 A5Z C8 H2 SING N N 19 A5Z C7 H3 SING N N 20 A5Z C4 H4 SING N N 21 A5Z C4 H5 SING N N 22 A5Z O1 H6 SING N N 23 A5Z C H7 SING N N 24 A5Z C H8 SING N N 25 A5Z C H9 SING N N 26 # 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 A5Z InChI InChI 1.03 "InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3" A5Z InChIKey InChI 1.03 YDHHKMQOVBJACX-UHFFFAOYSA-N A5Z SMILES_CANONICAL CACTVS 3.385 "Cc1onc(c1CO)c2c(Cl)cccc2Cl" A5Z SMILES CACTVS 3.385 "Cc1onc(c1CO)c2c(Cl)cccc2Cl" A5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(no1)c2c(cccc2Cl)Cl)CO" A5Z SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(no1)c2c(cccc2Cl)Cl)CO" # 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 A5Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-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 A5Z "Create component" 2017-08-16 EBI A5Z "Initial release" 2017-11-01 RCSB #