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 #