data_3CE # _chem_comp.id 3CE _chem_comp.name 3-chlorobenzene-1,2-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 144.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3CE _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 3I4V _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 3CE C1 C1 C 0 1 Y N N 2.532 -2.868 18.769 1.575 -0.221 0.007 C1 3CE 1 3CE O1 O1 O 0 1 N N N 2.854 -3.575 17.666 2.568 -1.151 0.014 O1 3CE 2 3CE CL1 CL1 CL 0 0 N N N 3.933 0.553 20.682 -2.428 -0.169 -0.015 CL1 3CE 3 3CE C2 C2 C 0 1 Y N N 3.352 -1.691 19.076 0.244 -0.624 -0.002 C2 3CE 4 3CE O2 O2 O 0 1 N N N 4.376 -1.358 18.242 -0.068 -1.948 -0.009 O2 3CE 5 3CE C3 C3 C 0 1 Y N N 2.991 -0.903 20.274 -0.765 0.328 -0.003 C3 3CE 6 3CE C4 C4 C 0 1 Y N N 1.912 -1.297 21.065 -0.445 1.674 0.004 C4 3CE 7 3CE C5 C5 C 0 1 Y N N 1.167 -2.434 20.722 0.878 2.073 0.013 C5 3CE 8 3CE C6 C6 C 0 1 Y N N 1.475 -3.211 19.603 1.888 1.129 0.015 C6 3CE 9 3CE HO1 HO1 H 0 1 N N N 2.256 -4.308 17.573 2.861 -1.420 -0.867 HO1 3CE 10 3CE HO2 HO2 H 0 1 N N N 4.811 -0.580 18.569 -0.164 -2.334 0.872 HO2 3CE 11 3CE H4 H4 H 0 1 N N N 1.650 -0.725 21.943 -1.231 2.414 0.003 H4 3CE 12 3CE H5 H5 H 0 1 N N N 0.329 -2.718 21.342 1.124 3.124 0.019 H5 3CE 13 3CE H6 H6 H 0 1 N N N 0.885 -4.088 19.384 2.921 1.443 0.022 H6 3CE 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 3CE O1 C1 SING N N 1 3CE C1 C2 DOUB Y N 2 3CE C1 C6 SING Y N 3 3CE O1 HO1 SING N N 4 3CE C3 CL1 SING N N 5 3CE O2 C2 SING N N 6 3CE C2 C3 SING Y N 7 3CE O2 HO2 SING N N 8 3CE C3 C4 DOUB Y N 9 3CE C5 C4 SING Y N 10 3CE C4 H4 SING N N 11 3CE C6 C5 DOUB Y N 12 3CE C5 H5 SING N N 13 3CE C6 H6 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 3CE SMILES ACDLabs 11.02 "Clc1cccc(O)c1O" 3CE SMILES_CANONICAL CACTVS 3.352 "Oc1cccc(Cl)c1O" 3CE SMILES CACTVS 3.352 "Oc1cccc(Cl)c1O" 3CE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)O)O" 3CE SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)O)O" 3CE InChI InChI 1.03 "InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" 3CE InChIKey InChI 1.03 GQKDZDYQXPOXEM-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 3CE "SYSTEMATIC NAME" ACDLabs 11.02 3-chlorobenzene-1,2-diol 3CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-chlorobenzene-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 3CE "Create component" 2009-07-09 RCSB 3CE "Modify aromatic_flag" 2011-06-04 RCSB 3CE "Modify descriptor" 2011-06-04 RCSB #