data_3CG # _chem_comp.id 3CG _chem_comp.name "(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 O5 Sb" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-29 _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 318.925 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3CG _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 4U5T _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 3CG C3 C1 C 0 1 Y N N -24.755 35.221 2.945 -0.838 -0.520 -0.631 C3 3CG 1 3CG C2 C2 C 0 1 Y N N -24.667 34.195 2.048 -2.163 -0.152 -0.888 C2 3CG 2 3CG C7 C3 C 0 1 Y N N -23.454 33.954 1.425 -2.527 1.198 -0.841 C7 3CG 3 3CG C6 C4 C 0 1 Y N N -22.358 34.760 1.716 -1.581 2.154 -0.541 C6 3CG 4 3CG C4 C5 C 0 1 Y N N -23.685 36.026 3.225 0.097 0.449 -0.333 C4 3CG 5 3CG C14 C6 C 0 1 N N N -27.129 33.964 1.493 -4.360 -1.175 -0.577 C14 3CG 6 3CG C1 C7 C 0 1 N N N -25.904 33.400 1.794 -3.167 -1.179 -1.207 C1 3CG 7 3CG C5 C8 C 0 1 Y N N -22.458 35.805 2.623 -0.271 1.782 -0.289 C5 3CG 8 3CG SB SB1 SB 0 0 N N N -24.099 37.578 4.605 2.172 -0.125 0.070 SB 3CG 9 3CG O9 O1 O 0 1 N N N -25.584 38.700 3.892 3.096 -0.126 -1.456 O9 3CG 10 3CG O10 O2 O 0 1 N N N -24.673 36.742 6.301 3.006 1.209 1.369 O10 3CG 11 3CG O11 O3 O 0 1 N N N -22.556 38.814 4.751 2.214 -1.991 0.892 O11 3CG 12 3CG C15 C9 C 0 1 N N N -27.610 35.267 2.070 -4.568 -0.315 0.588 C15 3CG 13 3CG O16 O4 O 0 1 N N N -28.009 35.324 3.270 -3.635 0.303 1.062 O16 3CG 14 3CG O17 O5 O 0 1 N N N -27.589 36.317 1.365 -5.796 -0.208 1.136 O17 3CG 15 3CG H1 H1 H 0 1 N N N -25.694 35.402 3.447 -0.550 -1.560 -0.662 H1 3CG 16 3CG H2 H2 H 0 1 N N N -23.359 33.144 0.717 -3.548 1.490 -1.038 H2 3CG 17 3CG H3 H3 H 0 1 N N N -21.414 34.569 1.228 -1.861 3.196 -0.504 H3 3CG 18 3CG H4 H4 H 0 1 N N N -27.777 33.440 0.806 -5.161 -1.806 -0.932 H4 3CG 19 3CG H6 H6 H 0 1 N N N -25.838 32.323 1.848 -2.950 -1.936 -1.946 H6 3CG 20 3CG H8 H8 H 0 1 N N N -21.605 36.427 2.852 0.466 2.535 -0.055 H8 3CG 21 3CG H12 H12 H 0 1 N N N -27.900 37.052 1.881 -5.835 0.382 1.901 H12 3CG 22 3CG H7 H7 H 0 1 N N N -24.865 37.419 6.939 2.554 1.263 2.222 H7 3CG 23 3CG H5 H5 H 0 1 N N N -22.759 39.503 5.373 3.104 -2.311 1.097 H5 3CG 24 # 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 3CG C3 C2 DOUB Y N 1 3CG C3 C4 SING Y N 2 3CG C2 C7 SING Y N 3 3CG C2 C1 SING N N 4 3CG C7 C6 DOUB Y N 5 3CG C6 C5 SING Y N 6 3CG C4 C5 DOUB Y N 7 3CG C4 SB SING N N 8 3CG C14 C1 DOUB N Z 9 3CG C14 C15 SING N N 10 3CG SB O9 DOUB N N 11 3CG SB O10 SING N N 12 3CG SB O11 SING N N 13 3CG C15 O16 DOUB N N 14 3CG C15 O17 SING N N 15 3CG C3 H1 SING N N 16 3CG C7 H2 SING N N 17 3CG C6 H3 SING N N 18 3CG C14 H4 SING N N 19 3CG C1 H6 SING N N 20 3CG C5 H8 SING N N 21 3CG O17 H12 SING N N 22 3CG O10 H7 SING N N 23 3CG O11 H5 SING N N 24 # 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 3CG SMILES ACDLabs 12.01 "O=C(O)\C=C/c1cc(ccc1)[Sb](=O)(O)O" 3CG InChI InChI 1.03 "InChI=1S/C9H7O2.2H2O.O.Sb/c10-9(11)7-6-8-4-2-1-3-5-8;;;;/h1-2,4-7H,(H,10,11);2*1H2;;/q;;;;+2/p-2/b7-6-;;;;" 3CG InChIKey InChI 1.03 ZTQRMGDLUGQTTF-VSJPESBJSA-L 3CG SMILES_CANONICAL CACTVS 3.385 "OC(=O)\C=C/c1cccc(c1)[Sb](O)(O)=O" 3CG SMILES CACTVS 3.385 "OC(=O)C=Cc1cccc(c1)[Sb](O)(O)=O" 3CG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O" 3CG SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)[Sb](=O)(O)O)C=CC(=O)O" # 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 3CG "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid" 3CG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(3-stibonophenyl)prop-2-enoic 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 3CG "Create component" 2014-07-29 RCSB 3CG "Initial release" 2014-08-06 RCSB 3CG "Modify descriptor" 2014-09-05 RCSB #