data_DUB # _chem_comp.id DUB _chem_comp.name 2,6-dichlorophenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H4 Cl2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-03 _chem_comp.pdbx_modified_date 2017-07-07 _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 163.001 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DUB _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 5MA0 _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 DUB CL1 CL1 CL 0 0 N N N -3.485 -16.433 -13.430 -2.706 -0.621 -0.012 CL01 DUB 1 DUB C02 C1 C 0 1 Y N N -4.069 -16.382 -14.968 -1.201 0.245 -0.004 C02 DUB 2 DUB C03 C2 C 0 1 Y N N -3.216 -16.152 -16.025 -1.198 1.627 0.008 C03 DUB 3 DUB C04 C3 C 0 1 Y N N -3.742 -16.112 -17.299 -0.000 2.317 0.015 C04 DUB 4 DUB C05 C4 C 0 1 Y N N -5.109 -16.298 -17.478 1.198 1.627 0.009 C05 DUB 5 DUB C06 C5 C 0 1 Y N N -5.932 -16.540 -16.402 1.201 0.245 -0.004 C06 DUB 6 DUB CL2 CL2 CL 0 0 N N N -7.611 -16.809 -16.544 2.706 -0.621 -0.013 CL07 DUB 7 DUB C08 C6 C 0 1 Y N N -5.456 -16.586 -15.117 -0.000 -0.451 -0.004 C08 DUB 8 DUB O09 O1 O 0 1 N N N -6.287 -16.817 -14.111 -0.000 -1.810 -0.017 O09 DUB 9 DUB H1 H1 H 0 1 N N N -2.159 -16.006 -15.859 -2.133 2.169 0.013 H1 DUB 10 DUB H2 H2 H 0 1 N N N -3.099 -15.938 -18.149 -0.000 3.397 0.025 H2 DUB 11 DUB H3 H3 H 0 1 N N N -5.529 -16.252 -18.472 2.132 2.169 0.014 H3 DUB 12 DUB H4 H4 H 0 1 N N N -5.803 -16.817 -13.294 0.005 -2.211 0.863 H4 DUB 13 # 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 DUB C05 C04 DOUB Y N 1 DUB C05 C06 SING Y N 2 DUB C04 C03 SING Y N 3 DUB CL2 C06 SING N N 4 DUB C06 C08 DOUB Y N 5 DUB C03 C02 DOUB Y N 6 DUB C08 C02 SING Y N 7 DUB C08 O09 SING N N 8 DUB C02 CL1 SING N N 9 DUB C03 H1 SING N N 10 DUB C04 H2 SING N N 11 DUB C05 H3 SING N N 12 DUB O09 H4 SING N N 13 # 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 DUB InChI InChI 1.03 "InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" DUB InChIKey InChI 1.03 HOLHYSJJBXSLMV-UHFFFAOYSA-N DUB SMILES_CANONICAL CACTVS 3.385 "Oc1c(Cl)cccc1Cl" DUB SMILES CACTVS 3.385 "Oc1c(Cl)cccc1Cl" DUB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)O)Cl" DUB SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)O)Cl" # 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 DUB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,6-bis(chloranyl)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 DUB "Create component" 2016-11-03 RCSB DUB "Initial release" 2017-07-12 RCSB #