data_3N8 # _chem_comp.id 3N8 _chem_comp.name 4-fluorobenzene-1,2-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 F O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-25 _chem_comp.pdbx_modified_date 2014-12-26 _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 128.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3N8 _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 4WHQ _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 3N8 C1 C1 C 0 1 Y N N -55.591 2.535 -17.663 -1.155 -0.568 -0.025 C1 3N8 1 3N8 C2 C2 C 0 1 Y N N -55.018 1.386 -17.102 -0.737 0.759 -0.027 C2 3N8 2 3N8 C3 C3 C 0 1 Y N N -54.028 1.495 -16.100 0.615 1.058 -0.013 C3 3N8 3 3N8 C4 C4 C 0 1 Y N N -53.601 2.770 -15.656 1.549 0.036 0.004 C4 3N8 4 3N8 C5 C5 C 0 1 Y N N -54.192 3.906 -16.243 1.133 -1.285 0.006 C5 3N8 5 3N8 C6 C6 C 0 1 Y N N -55.171 3.796 -17.237 -0.216 -1.587 -0.008 C6 3N8 6 3N8 O7 O1 O 0 1 N N N -56.548 2.435 -18.634 -2.482 -0.865 -0.033 O7 3N8 7 3N8 O8 O2 O 0 1 N N N -55.419 0.151 -17.546 -1.656 1.762 -0.044 O8 3N8 8 3N8 F9 F1 F 0 1 N N N -52.623 2.919 -14.696 2.868 0.327 0.017 F9 3N8 9 3N8 H1 H1 H 0 1 N N N -53.596 0.603 -15.671 0.941 2.087 -0.015 H1 3N8 10 3N8 H2 H2 H 0 1 N N N -53.881 4.888 -15.917 1.864 -2.080 0.019 H2 3N8 11 3N8 H3 H3 H 0 1 N N N -55.601 4.685 -17.674 -0.539 -2.618 -0.006 H3 3N8 12 3N8 H4 H4 H 0 1 N N N -56.724 1.519 -18.813 -2.873 -0.943 0.848 H4 3N8 13 3N8 H5 H5 H 0 1 N N N -54.945 -0.524 -17.075 -1.932 2.057 0.834 H5 3N8 14 # 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 3N8 O7 C1 SING N N 1 3N8 C1 C6 DOUB Y N 2 3N8 C1 C2 SING Y N 3 3N8 O8 C2 SING N N 4 3N8 C6 C5 SING Y N 5 3N8 C2 C3 DOUB Y N 6 3N8 C5 C4 DOUB Y N 7 3N8 C3 C4 SING Y N 8 3N8 C4 F9 SING N N 9 3N8 C3 H1 SING N N 10 3N8 C5 H2 SING N N 11 3N8 C6 H3 SING N N 12 3N8 O7 H4 SING N N 13 3N8 O8 H5 SING N N 14 # 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 3N8 SMILES ACDLabs 12.01 "Fc1cc(O)c(O)cc1" 3N8 InChI InChI 1.03 "InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H" 3N8 InChIKey InChI 1.03 NFWGQJUHSAGJBE-UHFFFAOYSA-N 3N8 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(F)cc1O" 3N8 SMILES CACTVS 3.385 "Oc1ccc(F)cc1O" 3N8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1F)O)O" 3N8 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1F)O)O" # 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 3N8 "SYSTEMATIC NAME" ACDLabs 12.01 4-fluorobenzene-1,2-diol 3N8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-fluoranylbenzene-1,2-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3N8 "Create component" 2014-09-25 RCSB 3N8 "Initial release" 2014-12-31 RCSB #