data_2B4 # _chem_comp.id 2B4 _chem_comp.name "2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 Br O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 275.053 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2B4 _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 4AJE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 2B4 C1 C1 C 0 1 Y N N 16.507 -9.506 55.683 0.010 0.451 0.439 C1 2B4 1 2B4 C5 C5 C 0 1 Y N N 18.030 -7.668 56.039 -0.485 -1.506 -0.863 C5 2B4 2 2B4 C2 C2 C 0 1 Y N N 15.491 -8.812 56.310 -1.342 0.695 0.582 C2 2B4 3 2B4 C4 C4 C 0 1 Y N N 17.017 -6.959 56.667 -1.836 -1.258 -0.717 C4 2B4 4 2B4 C6 C6 C 0 1 Y N N 17.766 -8.941 55.546 0.442 -0.651 -0.284 C6 2B4 5 2B4 C3 C3 C 0 1 Y N N 15.747 -7.566 56.788 -2.265 -0.158 0.004 C3 2B4 6 2B4 C9 C9 C 0 1 N N N 19.763 -11.611 53.933 3.968 -0.766 0.527 C9 2B4 7 2B4 C12 C12 C 0 1 N N N 18.116 -11.760 55.817 2.923 1.209 -0.505 C12 2B4 8 2B4 C8 C8 C 0 1 N N N 18.491 -11.036 54.532 2.667 -0.043 0.294 C8 2B4 9 2B4 O10 O10 O 0 1 N N N 19.982 -12.822 53.861 4.149 -1.857 0.042 O10 2B4 10 2B4 O13 O13 O 0 1 N N N 18.520 -11.373 56.918 2.468 1.318 -1.619 O13 2B4 11 2B4 O11 O11 O 0 1 N N N 20.577 -10.687 53.531 4.928 -0.197 1.274 O11 2B4 12 2B4 O14 O14 O 0 1 N N N 17.326 -12.764 55.634 3.658 2.202 0.020 O14 2B4 13 2B4 O7 O7 O 0 1 N N N 18.752 -9.654 54.903 1.772 -0.893 -0.426 O7 2B4 14 2B4 BR1 BR1 BR 0 0 N N N 14.322 -6.638 57.623 -4.115 0.179 0.201 BR1 2B4 15 2B4 H1 H1 H 0 1 N N N 16.320 -10.497 55.296 0.730 1.120 0.887 H1 2B4 16 2B4 H2 H2 H 0 1 N N N 14.511 -9.252 56.419 -1.679 1.553 1.145 H2 2B4 17 2B4 H5 H5 H 0 1 N N N 19.014 -7.236 55.934 -0.150 -2.364 -1.426 H5 2B4 18 2B4 H4 H4 H 0 1 N N N 17.195 -5.967 57.054 -2.558 -1.923 -1.168 H4 2B4 19 2B4 H8 H8 H 0 1 N N N 17.667 -11.102 53.806 2.222 0.223 1.253 H8 2B4 20 2B4 H11 H11 H 0 1 N N N 21.361 -11.088 53.176 5.745 -0.699 1.396 H11 2B4 21 2B4 H14 H14 H 0 1 N N N 17.108 -13.153 56.473 3.795 2.985 -0.530 H14 2B4 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 2B4 C1 C2 SING Y N 1 2B4 C1 C6 DOUB Y N 2 2B4 C5 C4 DOUB Y N 3 2B4 C5 C6 SING Y N 4 2B4 C2 C3 DOUB Y N 5 2B4 C4 C3 SING Y N 6 2B4 C6 O7 SING N N 7 2B4 C3 BR1 SING N N 8 2B4 C9 C8 SING N N 9 2B4 C9 O10 DOUB N N 10 2B4 C9 O11 SING N N 11 2B4 C12 C8 SING N N 12 2B4 C12 O13 DOUB N N 13 2B4 C12 O14 SING N N 14 2B4 C8 O7 SING N N 15 2B4 C1 H1 SING N N 16 2B4 C2 H2 SING N N 17 2B4 C5 H5 SING N N 18 2B4 C4 H4 SING N N 19 2B4 C8 H8 SING N N 20 2B4 O11 H11 SING N N 21 2B4 O14 H14 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 2B4 SMILES ACDLabs 12.01 "Brc1ccc(OC(C(=O)O)C(=O)O)cc1" 2B4 InChI InChI 1.03 "InChI=1S/C9H7BrO5/c10-5-1-3-6(4-2-5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)" 2B4 InChIKey InChI 1.03 GZMFZHIPGZSUHI-UHFFFAOYSA-N 2B4 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(Oc1ccc(Br)cc1)C(O)=O" 2B4 SMILES CACTVS 3.385 "OC(=O)C(Oc1ccc(Br)cc1)C(O)=O" 2B4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1OC(C(=O)O)C(=O)O)Br" 2B4 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1OC(C(=O)O)C(=O)O)Br" # 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 2B4 "SYSTEMATIC NAME" ACDLabs 12.01 "(4-bromophenoxy)propanedioic acid" 2B4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-bromanylphenoxy)propanedioic 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 2B4 "Create component" 2012-02-16 EBI 2B4 "Modify descriptor" 2014-09-05 RCSB #