data_XLB # _chem_comp.id XLB _chem_comp.name "3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 B Cl 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 302.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XLB _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 5U4E _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 XLB C01 C1 C 0 1 Y N N 42.896 1.685 21.494 -4.934 1.099 0.001 C01 XLB 1 XLB C02 C2 C 0 1 Y N N 43.276 0.370 21.696 -4.668 -0.272 -0.000 C02 XLB 2 XLB C03 C3 C 0 1 Y N N 43.598 -0.077 22.968 -3.349 -0.723 -0.001 C03 XLB 3 XLB C04 C4 C 0 1 Y N N 43.523 0.796 24.043 -2.304 0.200 -0.001 C04 XLB 4 XLB C05 C5 C 0 1 Y N N 43.153 2.115 23.836 -2.586 1.571 0.001 C05 XLB 5 XLB C06 C6 C 0 1 Y N N 42.833 2.559 22.564 -3.895 2.009 0.001 C06 XLB 6 XLB C07 C7 C 0 1 N N N 43.889 0.347 25.443 -0.906 -0.266 -0.001 C07 XLB 7 XLB C08 C8 C 0 1 N N N 43.117 0.234 26.538 0.100 0.625 -0.000 C08 XLB 8 XLB C09 C9 C 0 1 Y N N 43.582 -0.192 27.926 1.496 0.159 -0.001 C09 XLB 9 XLB C10 C10 C 0 1 Y N N 44.598 -1.117 28.171 2.545 1.087 -0.000 C10 XLB 10 XLB C11 C11 C 0 1 Y N N 44.965 -1.435 29.469 3.849 0.646 0.000 C11 XLB 11 XLB C12 C12 C 0 1 Y N N 44.332 -0.836 30.540 4.121 -0.724 -0.000 C12 XLB 12 XLB C13 C13 C 0 1 Y N N 43.329 0.089 30.310 3.072 -1.645 -0.001 C13 XLB 13 XLB C14 C14 C 0 1 Y N N 42.960 0.408 29.011 1.777 -1.212 0.004 C14 XLB 14 XLB C15 C15 C 0 1 N N N 43.343 -0.568 20.514 -5.782 -1.243 -0.000 C15 XLB 15 XLB O01 O1 O 0 1 N N N 46.105 -0.896 32.525 6.675 -0.292 0.001 O01 XLB 16 XLB O02 O2 O 0 1 N N N 43.883 -1.914 32.937 5.884 -2.621 -0.000 O02 XLB 17 XLB O03 O3 O 0 1 N N N 42.913 -0.191 19.394 -5.549 -2.435 -0.001 O03 XLB 18 XLB O04 O4 O 0 1 N N N 43.833 -1.718 20.645 -7.056 -0.805 0.001 O04 XLB 19 XLB CL1 CL1 CL 0 0 N N N 45.463 -1.939 26.909 2.202 2.789 -0.001 CL01 XLB 20 XLB B01 B1 B 0 1 N N N 44.792 -1.234 32.073 5.607 -1.228 0.000 B01 XLB 21 XLB H1 H1 H 0 1 N N N 42.649 2.029 20.501 -5.956 1.450 -0.003 H1 XLB 22 XLB H2 H2 H 0 1 N N N 43.906 -1.101 23.121 -3.138 -1.782 -0.002 H2 XLB 23 XLB H3 H3 H 0 1 N N N 43.114 2.800 24.670 -1.778 2.287 0.001 H3 XLB 24 XLB H4 H4 H 0 1 N N N 42.535 3.585 22.408 -4.107 3.068 0.002 H4 XLB 25 XLB H5 H5 H 0 1 N N N 44.925 0.077 25.582 -0.690 -1.324 -0.001 H5 XLB 26 XLB H6 H6 H 0 1 N N N 42.069 0.467 26.423 -0.116 1.684 0.000 H6 XLB 27 XLB H7 H7 H 0 1 N N N 45.750 -2.155 29.644 4.661 1.358 0.000 H7 XLB 28 XLB H8 H8 H 0 1 N N N 42.832 0.564 31.143 3.285 -2.704 -0.002 H8 XLB 29 XLB H9 H9 H 0 1 N N N 42.178 1.133 28.842 0.969 -1.928 0.009 H9 XLB 30 XLB H10 H10 H 0 1 N N N 46.217 -1.189 33.422 7.553 -0.697 0.001 H10 XLB 31 XLB H11 H11 H 0 1 N N N 44.299 -2.068 33.777 6.827 -2.834 0.000 H11 XLB 32 XLB H12 H12 H 0 1 N N N 43.805 -2.172 19.811 -7.751 -1.478 0.001 H12 XLB 33 # 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 XLB O03 C15 DOUB N N 1 XLB C15 O04 SING N N 2 XLB C15 C02 SING N N 3 XLB C01 C02 DOUB Y N 4 XLB C01 C06 SING Y N 5 XLB C02 C03 SING Y N 6 XLB C06 C05 DOUB Y N 7 XLB C03 C04 DOUB Y N 8 XLB C05 C04 SING Y N 9 XLB C04 C07 SING N N 10 XLB C07 C08 DOUB N E 11 XLB C08 C09 SING N N 12 XLB CL1 C10 SING N N 13 XLB C09 C10 DOUB Y N 14 XLB C09 C14 SING Y N 15 XLB C10 C11 SING Y N 16 XLB C14 C13 DOUB Y N 17 XLB C11 C12 DOUB Y N 18 XLB C13 C12 SING Y N 19 XLB C12 B01 SING N N 20 XLB B01 O01 SING N N 21 XLB B01 O02 SING N N 22 XLB C01 H1 SING N N 23 XLB C03 H2 SING N N 24 XLB C05 H3 SING N N 25 XLB C06 H4 SING N N 26 XLB C07 H5 SING N N 27 XLB C08 H6 SING N N 28 XLB C11 H7 SING N N 29 XLB C13 H8 SING N N 30 XLB C14 H9 SING N N 31 XLB O01 H10 SING N N 32 XLB O02 H11 SING N N 33 XLB O04 H12 SING N N 34 # 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 XLB SMILES ACDLabs 12.01 "c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O" XLB InChI InChI 1.03 "InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+" XLB InChIKey InChI 1.03 ZEPBMSWEDHLTGZ-SNAWJCMRSA-N XLB SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1" XLB SMILES CACTVS 3.385 "OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1" XLB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C(=O)O)(O)O" XLB SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=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 XLB "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid" XLB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{E})-2-[2-chloranyl-4-(dihydroxyboranyl)phenyl]ethenyl]benzoic 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 XLB "Create component" 2016-12-07 RCSB XLB "Initial release" 2017-09-27 RCSB #