data_IWW
# 
_chem_comp.id                                    IWW 
_chem_comp.name                                  "[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 B2 Cl2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-07 
_chem_comp.pdbx_modified_date                    2017-09-22 
_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                        336.771 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IWW 
_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        5U4F 
_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 
IWW C01 C1  C  0 1 Y N N -22.505 -1.191 -30.254 -4.608 0.340  -0.004 C01 IWW 1  
IWW C02 C2  C  0 1 Y N N -23.096 -1.630 -29.055 -3.683 1.385  -0.006 C02 IWW 2  
IWW C03 C3  C  0 1 Y N N -22.731 -1.150 -27.790 -2.339 1.115  -0.005 C03 IWW 3  
IWW C04 C4  C  0 1 Y N N -21.711 -0.189 -27.589 -1.891 -0.211 -0.002 C04 IWW 4  
IWW C05 C5  C  0 1 Y N N -21.122 0.268  -28.783 -2.818 -1.261 -0.000 C05 IWW 5  
IWW C06 C6  C  0 1 Y N N -21.499 -0.223 -30.061 -4.167 -0.984 -0.002 C06 IWW 6  
IWW C07 C7  C  0 1 N N N -21.438 0.265  -26.149 -0.449 -0.501 -0.002 C07 IWW 7  
IWW C08 C8  C  0 1 N N N -21.911 -0.327 -25.043 0.441  0.508  -0.004 C08 IWW 8  
IWW C09 C9  C  0 1 Y N N -21.743 0.114  -23.576 1.883  0.218  -0.003 C09 IWW 9  
IWW C10 C10 C  0 1 Y N N -21.781 -0.871 -22.555 2.810  1.268  0.001  C10 IWW 10 
IWW C11 C11 C  0 1 Y N N -21.675 -0.538 -21.220 4.160  0.991  0.002  C11 IWW 11 
IWW C12 C12 C  0 1 Y N N -21.534 0.750  -20.722 4.600  -0.333 -0.001 C12 IWW 12 
IWW C13 C13 C  0 1 Y N N -21.512 1.765  -21.725 3.675  -1.378 -0.005 C13 IWW 13 
IWW C14 C14 C  0 1 Y N N -21.628 1.436  -23.121 2.331  -1.108 -0.000 C14 IWW 14 
IWW O02 O1  O  0 1 N N N -21.958 0.143  -18.299 7.080  0.415  0.004  O02 IWW 15 
IWW O03 O2  O  0 1 N N N -22.107 -1.793 -32.721 -7.088 -0.408 0.009  O03 IWW 16 
IWW O04 O3  O  0 1 N N N -24.219 -2.293 -31.853 -6.595 2.002  -0.002 O04 IWW 17 
IWW CL1 CL1 CL 0 0 N N N -19.905 1.428  -28.721 -2.267 -2.907 0.002  CL1 IWW 18 
IWW CL2 CL2 CL 0 0 N N N -21.929 -2.544 -22.905 2.260  2.914  0.003  CL2 IWW 19 
IWW B01 B1  B  0 1 N N N -21.433 1.063  -19.178 6.138  -0.648 0.001  B01 IWW 20 
IWW B02 B2  B  0 1 N N N -22.964 -1.778 -31.654 -6.146 0.655  0.001  B02 IWW 21 
IWW H1  H1  H  0 1 N N N -23.873 -2.378 -29.113 -4.026 2.409  -0.009 H1  IWW 22 
IWW H2  H2  H  0 1 N N N -23.254 -1.532 -26.926 -1.625 1.926  -0.007 H2  IWW 23 
IWW H3  H3  H  0 1 N N N -20.989 0.165  -30.930 -4.884 -1.792 0.000  H3  IWW 24 
IWW H4  H4  H  0 1 N N N -20.812 1.135  -26.015 -0.104 -1.525 0.001  H4  IWW 25 
IWW H5  H5  H  0 1 N N N -22.483 -1.229 -25.200 0.096  1.532  -0.006 H5  IWW 26 
IWW H6  H6  H  0 1 N N N -21.704 -1.346 -20.504 4.876  1.799  0.004  H6  IWW 27 
IWW H7  H7  H  0 1 N N N -21.406 2.799  -21.431 4.018  -2.402 -0.007 H7  IWW 28 
IWW H8  H8  H  0 1 N N N -21.626 2.237  -23.846 1.617  -1.919 0.001  H8  IWW 29 
IWW H9  H9  H  0 1 N N N -21.833 0.449  -17.408 8.002  0.123  0.005  H9  IWW 30 
IWW H10 H10 H  0 1 N N N -21.275 -1.414 -32.465 -6.688 -1.288 0.010  H10 IWW 31 
IWW H11 H11 H  0 1 N N N -24.719 -2.229 -31.048 -7.558 2.096  0.002  H11 IWW 32 
IWW O1  O4  O  0 1 N Y N -22.031 2.288  -18.883 6.587  -1.995 -0.002 O1  IWW 33 
IWW H12 H12 H  0 1 N Y N -21.961 2.459  -17.951 7.550  -2.089 -0.001 H12 IWW 34 
# 
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 
IWW O03 B02 SING N N 1  
IWW O04 B02 SING N N 2  
IWW B02 C01 SING N N 3  
IWW C01 C06 DOUB Y N 4  
IWW C01 C02 SING Y N 5  
IWW C06 C05 SING Y N 6  
IWW C02 C03 DOUB Y N 7  
IWW C05 CL1 SING N N 8  
IWW C05 C04 DOUB Y N 9  
IWW C03 C04 SING Y N 10 
IWW C04 C07 SING N N 11 
IWW C07 C08 DOUB N E 12 
IWW C08 C09 SING N N 13 
IWW C09 C14 DOUB Y N 14 
IWW C09 C10 SING Y N 15 
IWW C14 C13 SING Y N 16 
IWW CL2 C10 SING N N 17 
IWW C10 C11 DOUB Y N 18 
IWW C13 C12 DOUB Y N 19 
IWW C11 C12 SING Y N 20 
IWW C12 B01 SING N N 21 
IWW B01 O02 SING N N 22 
IWW C02 H1  SING N N 23 
IWW C03 H2  SING N N 24 
IWW C06 H3  SING N N 25 
IWW C07 H4  SING N N 26 
IWW C08 H5  SING N N 27 
IWW C11 H6  SING N N 28 
IWW C13 H7  SING N N 29 
IWW C14 H8  SING N N 30 
IWW O02 H9  SING N N 31 
IWW O03 H10 SING N N 32 
IWW O04 H11 SING N N 33 
IWW B01 O1  SING N N 34 
IWW O1  H12 SING N N 35 
# 
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 
IWW SMILES           ACDLabs              12.01 "c1(cc(c(cc1)\C=C\c2ccc(cc2Cl)B(O)O)Cl)B(O)O"                                                              
IWW InChI            InChI                1.03  "InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+" 
IWW InChIKey         InChI                1.03  HTUPKLSVPPCVMY-OWOJBTEDSA-N                                                                                
IWW SMILES_CANONICAL CACTVS               3.385 "OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c(Cl)c1"                                                                
IWW SMILES           CACTVS               3.385 "OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O)O)c(Cl)c1"                                                                  
IWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)(O)O"                                                              
IWW SMILES           "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B(O)O)(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 
IWW "SYSTEMATIC NAME" ACDLabs              12.01 "[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid"                               
IWW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-[(~{E})-2-[2-chloranyl-4-(dihydroxyboranyl)phenyl]ethenyl]phenyl]boronic 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 
IWW "Create component" 2016-12-07 RCSB 
IWW "Initial release"  2017-09-27 RCSB 
# 
