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 
# 
