data_FT3 # _chem_comp.id FT3 _chem_comp.name "2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-25 _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 285.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FT3 _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 3LT2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 FT3 C1 C1 C 0 1 Y N N 50.052 92.323 34.753 1.388 -0.615 -0.250 C1 FT3 1 FT3 C2 C2 C 0 1 Y N N 49.190 92.695 33.727 1.938 -0.232 0.969 C2 FT3 2 FT3 C3 C3 C 0 1 Y N N 48.897 94.037 33.504 3.172 0.397 1.002 C3 FT3 3 FT3 C4 C4 C 0 1 Y N N 49.466 95.028 34.298 3.854 0.642 -0.176 C4 FT3 4 FT3 C5 C5 C 0 1 Y N N 50.347 94.657 35.323 3.307 0.262 -1.387 C5 FT3 5 FT3 C6 C6 C 0 1 Y N N 50.637 93.312 35.553 2.076 -0.366 -1.427 C6 FT3 6 FT3 O7 O7 O 0 1 N N N 50.329 90.977 34.938 0.179 -1.238 -0.287 O7 FT3 7 FT3 C8 C8 C 0 1 Y N N 51.358 90.370 34.240 -0.938 -0.468 -0.208 C8 FT3 8 FT3 C9 C9 C 0 1 Y N N 51.725 89.061 34.545 -2.188 -1.064 -0.118 C9 FT3 9 FT3 C10 C10 C 0 1 Y N N 52.763 88.447 33.868 -3.323 -0.279 -0.039 C10 FT3 10 FT3 C11 C11 C 0 1 Y N N 53.443 89.152 32.886 -3.213 1.100 -0.049 C11 FT3 11 FT3 C12 C12 C 0 1 Y N N 53.102 90.464 32.555 -1.967 1.696 -0.139 C12 FT3 12 FT3 C13 C13 C 0 1 Y N N 52.054 91.066 33.237 -0.830 0.915 -0.212 C13 FT3 13 FT3 C14 C14 C 0 1 N N N 49.108 96.472 34.006 5.196 1.326 -0.139 C14 FT3 14 FT3 O15 O15 O 0 1 N N N 49.334 97.322 35.141 6.228 0.345 -0.025 O15 FT3 15 FT3 CL16 CL16 CL 0 0 N N N 54.775 88.310 32.050 -4.639 2.085 0.050 CL16 FT3 16 FT3 CL17 CL17 CL 0 0 N N N 50.899 88.111 35.818 -2.327 -2.795 -0.106 CL17 FT3 17 FT3 O18 O18 O 0 1 N N N 48.643 91.736 32.930 1.266 -0.474 2.127 O18 FT3 18 FT3 H3 H3 H 0 1 N N N 48.222 94.312 32.707 3.602 0.696 1.947 H3 FT3 19 FT3 H5 H5 H 0 1 N N N 50.804 95.417 35.939 3.842 0.456 -2.305 H5 FT3 20 FT3 H6 H6 H 0 1 N N N 51.313 93.034 36.348 1.652 -0.663 -2.374 H6 FT3 21 FT3 H10 H10 H 0 1 N N N 53.041 87.430 34.101 -4.296 -0.742 0.031 H10 FT3 22 FT3 H12 H12 H 0 1 N N N 53.641 90.998 31.786 -1.883 2.773 -0.147 H12 FT3 23 FT3 H13 H13 H 0 1 N N N 51.770 92.080 32.995 0.142 1.381 -0.278 H13 FT3 24 FT3 H14 H14 H 0 1 N N N 49.731 96.827 33.172 5.338 1.898 -1.056 H14 FT3 25 FT3 H14A H14A H 0 0 N N N 48.043 96.522 33.736 5.238 1.998 0.719 H14A FT3 26 FT3 HO15 HO15 H 0 0 N N N 49.099 98.215 34.920 7.122 0.714 0.005 HO15 FT3 27 FT3 HO18 HO18 H 0 0 N N N 48.081 92.145 32.282 1.470 -1.330 2.528 HO18 FT3 28 # 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 FT3 C1 C2 DOUB Y N 1 FT3 C1 C6 SING Y N 2 FT3 C1 O7 SING N N 3 FT3 C2 C3 SING Y N 4 FT3 C2 O18 SING N N 5 FT3 C3 C4 DOUB Y N 6 FT3 C4 C5 SING Y N 7 FT3 C4 C14 SING N N 8 FT3 C5 C6 DOUB Y N 9 FT3 O7 C8 SING N N 10 FT3 C8 C9 DOUB Y N 11 FT3 C8 C13 SING Y N 12 FT3 C9 C10 SING Y N 13 FT3 C9 CL17 SING N N 14 FT3 C10 C11 DOUB Y N 15 FT3 C11 C12 SING Y N 16 FT3 C11 CL16 SING N N 17 FT3 C12 C13 DOUB Y N 18 FT3 C14 O15 SING N N 19 FT3 C3 H3 SING N N 20 FT3 C5 H5 SING N N 21 FT3 C6 H6 SING N N 22 FT3 C10 H10 SING N N 23 FT3 C12 H12 SING N N 24 FT3 C13 H13 SING N N 25 FT3 C14 H14 SING N N 26 FT3 C14 H14A SING N N 27 FT3 O15 HO15 SING N N 28 FT3 O18 HO18 SING N N 29 # 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 FT3 SMILES_CANONICAL CACTVS 3.352 "OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1" FT3 SMILES CACTVS 3.352 "OCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1" FT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CO)O)Oc2ccc(cc2Cl)Cl" FT3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1CO)O)Oc2ccc(cc2Cl)Cl" FT3 InChI InChI 1.03 "InChI=1S/C13H10Cl2O3/c14-9-2-4-12(10(15)6-9)18-13-3-1-8(7-16)5-11(13)17/h1-6,16-17H,7H2" FT3 InChIKey InChI 1.03 GILJPGZIIDINED-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 FT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)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 FT3 "Create component" 2010-02-25 PDBJ FT3 "Modify aromatic_flag" 2011-06-04 RCSB FT3 "Modify descriptor" 2011-06-04 RCSB #