data_SBK # _chem_comp.id SBK _chem_comp.name Triclopyr _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H4 Cl3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-26 _chem_comp.pdbx_modified_date 2016-09-30 _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 256.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBK _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 5L4M _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 SBK C01 C1 C 0 1 Y N N -22.157 -0.076 -23.618 -1.564 -1.507 0.002 C01 SBK 1 SBK C02 C2 C 0 1 Y N N -21.995 0.893 -24.657 -0.179 -1.492 0.001 C02 SBK 2 SBK C03 C3 C 0 1 Y N N -21.042 0.640 -25.669 0.484 -0.270 0.001 C03 SBK 3 SBK N04 N1 N 0 1 Y N N -20.306 -0.452 -25.678 -0.194 0.865 0.001 N04 SBK 4 SBK C05 C4 C 0 1 Y N N -20.453 -1.357 -24.709 -1.515 0.884 0.002 C05 SBK 5 SBK C06 C5 C 0 1 Y N N -21.361 -1.237 -23.635 -2.240 -0.294 -0.004 C06 SBK 6 SBK CL6 CL1 CL 0 0 N N N -21.519 -2.478 -22.385 -3.976 -0.256 -0.004 CL6 SBK 7 SBK CL5 CL2 CL 0 0 N N N -19.416 -2.739 -24.830 -2.351 2.406 0.003 CL5 SBK 8 SBK O09 O1 O 0 1 N N N -20.907 1.555 -26.653 1.841 -0.242 -0.000 O09 SBK 9 SBK C10 C6 C 0 1 N N N -20.356 1.095 -27.919 2.463 1.044 -0.001 C10 SBK 10 SBK C11 C7 C 0 1 N N N -21.280 0.106 -28.565 3.961 0.877 -0.001 C11 SBK 11 SBK O12 O2 O 0 1 N N N -22.054 -0.640 -27.825 4.757 1.958 -0.002 O12 SBK 12 SBK O13 O3 O 0 1 N N N -21.284 0.010 -29.780 4.445 -0.230 -0.001 O13 SBK 13 SBK CL2 CL3 CL 0 0 N N N -22.969 2.359 -24.665 0.716 -2.978 0.002 CL2 SBK 14 SBK H011 H1 H 0 0 N N N -22.880 0.081 -22.831 -2.106 -2.441 0.002 H011 SBK 15 SBK H101 H2 H 0 0 N N N -19.383 0.616 -27.738 2.158 1.595 -0.891 H101 SBK 16 SBK H102 H3 H 0 0 N N N -20.221 1.956 -28.590 2.159 1.595 0.889 H102 SBK 17 SBK H1 H4 H 0 1 N N N -22.567 -1.214 -28.381 5.711 1.801 -0.002 H1 SBK 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 SBK O13 C11 DOUB N N 1 SBK C11 C10 SING N N 2 SBK C11 O12 SING N N 3 SBK C10 O09 SING N N 4 SBK O09 C03 SING N N 5 SBK N04 C03 DOUB Y N 6 SBK N04 C05 SING Y N 7 SBK C03 C02 SING Y N 8 SBK CL5 C05 SING N N 9 SBK C05 C06 DOUB Y N 10 SBK CL2 C02 SING N N 11 SBK C02 C01 DOUB Y N 12 SBK C06 C01 SING Y N 13 SBK C06 CL6 SING N N 14 SBK C01 H011 SING N N 15 SBK C10 H101 SING N N 16 SBK C10 H102 SING N N 17 SBK O12 H1 SING N N 18 # 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 SBK InChI InChI 1.03 "InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)" SBK InChIKey InChI 1.03 REEQLXCGVXDJSQ-UHFFFAOYSA-N SBK SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1nc(Cl)c(Cl)cc1Cl" SBK SMILES CACTVS 3.385 "OC(=O)COc1nc(Cl)c(Cl)cc1Cl" SBK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl" SBK SMILES "OpenEye OEToolkits" 2.0.5 "c1c(c(nc(c1Cl)Cl)OCC(=O)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 SBK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-[3,5,6-tris(chloranyl)pyridin-2-yl]oxyethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SBK "Create component" 2016-05-26 EBI SBK "Other modification" 2016-06-02 RCSB SBK "Initial release" 2016-10-05 RCSB #