data_FTV # _chem_comp.id FTV _chem_comp.name "(2R)-2-(2,4-dichlorophenoxy)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-17 _chem_comp.pdbx_modified_date 2018-08-10 _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 235.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTV _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 6D3H _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 FTV CL1 CL1 CL 0 0 N N N 28.541 -42.067 -20.820 -0.364 -2.691 -0.167 CL1 FTV 1 FTV C4 C1 C 0 1 Y N N 29.132 -42.219 -19.152 -0.903 -1.043 -0.074 C4 FTV 2 FTV C7 C2 C 0 1 Y N N 28.698 -43.274 -18.396 -2.253 -0.762 0.030 C7 FTV 3 FTV C9 C3 C 0 1 Y N N 29.232 -43.371 -17.126 -2.683 0.551 0.103 C9 FTV 4 FTV CL2 CL2 CL 0 0 N N N 28.706 -44.788 -16.155 -4.378 0.902 0.234 CL2 FTV 5 FTV C8 C4 C 0 1 Y N N 30.061 -42.393 -16.573 -1.764 1.585 0.073 C8 FTV 6 FTV C5 C5 C 0 1 Y N N 30.425 -41.310 -17.359 -0.414 1.308 -0.031 C5 FTV 7 FTV C2 C6 C 0 1 Y N N 29.940 -41.237 -18.665 0.020 -0.007 -0.099 C2 FTV 8 FTV O1 O1 O 0 1 N N N 30.262 -40.204 -19.514 1.348 -0.282 -0.195 O1 FTV 9 FTV C1 C7 C 0 1 N N R 30.614 -38.942 -18.937 2.248 0.825 -0.100 C1 FTV 10 FTV C3 C8 C 0 1 N N N 29.832 -37.873 -19.689 2.404 1.474 -1.477 C3 FTV 11 FTV C6 C9 C 0 1 N N N 32.122 -38.782 -18.997 3.591 0.340 0.382 C6 FTV 12 FTV O3 O2 O 0 1 N N N 32.890 -39.667 -18.525 4.568 1.222 0.643 O3 FTV 13 FTV O2 O3 O 0 1 N N N 32.582 -37.730 -19.481 3.787 -0.842 0.534 O2 FTV 14 FTV H1 H1 H 0 1 N N N 27.980 -43.989 -18.770 -2.972 -1.568 0.053 H1 FTV 15 FTV H2 H2 H 0 1 N N N 30.411 -42.478 -15.555 -2.102 2.609 0.131 H2 FTV 16 FTV H3 H3 H 0 1 N N N 31.071 -40.538 -16.968 0.303 2.116 -0.055 H3 FTV 17 FTV H4 H4 H 0 1 N N N 30.304 -38.920 -17.882 1.851 1.556 0.604 H4 FTV 18 FTV H5 H5 H 0 1 N N N 30.074 -36.883 -19.276 2.801 0.743 -2.181 H5 FTV 19 FTV H6 H6 H 0 1 N N N 30.103 -37.902 -20.755 1.433 1.825 -1.826 H6 FTV 20 FTV H7 H7 H 0 1 N N N 28.754 -38.063 -19.580 3.090 2.318 -1.404 H7 FTV 21 FTV H8 H8 H 0 1 N N N 33.792 -39.383 -18.612 5.412 0.864 0.951 H8 FTV 22 # 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 FTV CL1 C4 SING N N 1 FTV C3 C1 SING N N 2 FTV O1 C1 SING N N 3 FTV O1 C2 SING N N 4 FTV O2 C6 DOUB N N 5 FTV C4 C2 DOUB Y N 6 FTV C4 C7 SING Y N 7 FTV C6 C1 SING N N 8 FTV C6 O3 SING N N 9 FTV C2 C5 SING Y N 10 FTV C7 C9 DOUB Y N 11 FTV C5 C8 DOUB Y N 12 FTV C9 C8 SING Y N 13 FTV C9 CL2 SING N N 14 FTV C7 H1 SING N N 15 FTV C8 H2 SING N N 16 FTV C5 H3 SING N N 17 FTV C1 H4 SING N N 18 FTV C3 H5 SING N N 19 FTV C3 H6 SING N N 20 FTV C3 H7 SING N N 21 FTV O3 H8 SING N N 22 # 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 FTV SMILES ACDLabs 12.01 "Clc1c(ccc(c1)Cl)OC(C)C(O)=O" FTV InChI InChI 1.03 "InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1" FTV InChIKey InChI 1.03 MZHCENGPTKEIGP-RXMQYKEDSA-N FTV SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O" FTV SMILES CACTVS 3.385 "C[CH](Oc1ccc(Cl)cc1Cl)C(O)=O" FTV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)Oc1ccc(cc1Cl)Cl" FTV SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)Oc1ccc(cc1Cl)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 FTV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-(2,4-dichlorophenoxy)propanoic acid" FTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[2,4-bis(chloranyl)phenoxy]propanoic 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 FTV "Create component" 2018-04-17 RCSB FTV "Initial release" 2018-08-15 RCSB #