data_S9P # _chem_comp.id S9P _chem_comp.name "2-methyl-1,3-benzoxazol-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-06 _chem_comp.pdbx_modified_date 2020-04-17 _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 149.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S9P _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 5RB2 _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 S9P C4 C1 C 0 1 Y N N -8.924 79.879 144.136 2.025 1.133 0.009 C4 S9P 1 S9P C5 C2 C 0 1 Y N N -8.782 81.170 143.553 2.212 -0.246 0.018 C5 S9P 2 S9P C6 C3 C 0 1 Y N N -9.799 82.150 143.622 1.122 -1.099 0.018 C6 S9P 3 S9P C7 C4 C 0 1 Y N N -10.966 81.750 144.299 -0.161 -0.574 0.009 C7 S9P 4 S9P N N1 N 0 1 Y N N -12.431 80.400 145.461 -1.690 1.029 -0.009 N S9P 5 S9P C C5 C 0 1 N N N -14.320 82.101 145.538 -3.790 -0.307 -0.010 C S9P 6 S9P O O1 O 0 1 Y N N -12.122 82.484 144.513 -1.397 -1.119 0.006 O S9P 7 S9P C1 C6 C 0 1 Y N N -12.964 81.599 145.213 -2.295 -0.120 -0.004 C1 S9P 8 S9P C2 C7 C 0 1 Y N N -11.135 80.460 144.882 -0.345 0.817 -0.001 C2 S9P 9 S9P C3 C8 C 0 1 Y N N -10.105 79.519 144.810 0.765 1.663 -0.000 C3 S9P 10 S9P O1 O2 O 0 1 N N N -7.576 81.370 142.916 3.471 -0.757 0.027 O1 S9P 11 S9P H1 H1 H 0 1 N N N -8.115 79.167 144.060 2.882 1.790 0.014 H1 S9P 12 S9P H2 H2 H 0 1 N N N -9.688 83.132 143.187 1.271 -2.169 0.025 H2 S9P 13 S9P H3 H3 H 0 1 N N N -14.433 83.126 145.156 -4.156 -0.345 1.016 H3 S9P 14 S9P H4 H4 H 0 1 N N N -15.074 81.450 145.071 -4.259 0.528 -0.532 H4 S9P 15 S9P H5 H5 H 0 1 N N N -14.460 82.099 146.629 -4.039 -1.238 -0.520 H5 S9P 16 S9P H6 H6 H 0 1 N N N -10.212 78.543 145.259 0.629 2.734 -0.003 H6 S9P 17 S9P H7 H7 H 0 1 N N N -7.044 80.586 142.990 3.839 -0.910 -0.854 H7 S9P 18 # # 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 S9P O1 C5 SING N N 1 S9P C5 C6 DOUB Y N 2 S9P C5 C4 SING Y N 3 S9P C6 C7 SING Y N 4 S9P C4 C3 DOUB Y N 5 S9P C7 O SING Y N 6 S9P C7 C2 DOUB Y N 7 S9P O C1 SING Y N 8 S9P C3 C2 SING Y N 9 S9P C2 N SING Y N 10 S9P C1 N DOUB Y N 11 S9P C1 C SING N N 12 S9P C4 H1 SING N N 13 S9P C6 H2 SING N N 14 S9P C H3 SING N N 15 S9P C H4 SING N N 16 S9P C H5 SING N N 17 S9P C3 H6 SING N N 18 S9P O1 H7 SING N N 19 # # 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 S9P InChI InChI 1.03 "InChI=1S/C8H7NO2/c1-5-9-7-3-2-6(10)4-8(7)11-5/h2-4,10H,1H3" S9P InChIKey InChI 1.03 RZKJWYDRDBVDJJ-UHFFFAOYSA-N S9P SMILES_CANONICAL CACTVS 3.385 "Cc1oc2cc(O)ccc2n1" S9P SMILES CACTVS 3.385 "Cc1oc2cc(O)ccc2n1" S9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2ccc(cc2o1)O" S9P SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc2ccc(cc2o1)O" # _pdbx_chem_comp_identifier.comp_id S9P _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-methyl-1,3-benzoxazol-6-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S9P "Create component" 2020-03-06 RCSB S9P "Initial release" 2020-04-22 RCSB ##