data_6C1 # _chem_comp.id 6C1 _chem_comp.name "{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 B Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-08 _chem_comp.pdbx_modified_date 2017-03-10 _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 262.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6C1 _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 5INH _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 6C1 C4 C1 C 0 1 Y N N 1.396 17.032 36.923 3.025 -0.390 -0.102 C4 6C1 1 6C1 C5 C2 C 0 1 Y N N 0.976 15.707 36.789 4.354 -0.058 -0.364 C5 6C1 2 6C1 C6 C3 C 0 1 Y N N 0.820 14.851 37.853 4.705 1.258 -0.576 C6 6C1 3 6C1 C7 C4 C 0 1 Y N N 1.072 15.271 39.153 3.743 2.254 -0.530 C7 6C1 4 6C1 C8 C5 C 0 1 Y N N 1.508 16.569 39.376 2.424 1.938 -0.271 C8 6C1 5 6C1 C13 C6 C 0 1 Y N N 1.915 19.051 42.164 -1.986 0.743 1.833 C13 6C1 6 6C1 C15 C7 C 0 1 Y N N -0.263 19.817 42.820 -4.082 -0.126 1.066 C15 6C1 7 6C1 O1 O1 O 0 1 N N N 1.416 19.345 36.146 1.268 -2.221 0.419 O1 6C1 8 6C1 B2 B1 B 0 1 N N N 1.639 17.957 35.636 2.621 -1.887 0.146 B2 6C1 9 6C1 O3 O2 O 0 1 N N N 0.667 17.476 34.599 3.608 -2.907 0.099 O3 6C1 10 6C1 C9 C8 C 0 1 Y N N 1.707 17.463 38.314 2.055 0.618 -0.056 C9 6C1 11 6C1 O10 O3 O 0 1 N N N 2.137 18.740 38.543 0.760 0.305 0.199 O10 6C1 12 6C1 C11 C9 C 0 1 N N N 2.711 19.126 39.782 -0.174 1.386 0.230 C11 6C1 13 6C1 C12 C10 C 0 1 Y N N 1.651 19.372 40.830 -1.552 0.851 0.524 C12 6C1 14 6C1 C14 C11 C 0 1 Y N N 0.959 19.273 43.157 -3.250 0.252 2.103 C14 6C1 15 6C1 C16 C12 C 0 1 Y N N -0.521 20.137 41.501 -3.646 -0.022 -0.243 C16 6C1 16 6C1 CL CL1 CL 0 0 N N N -2.085 20.836 41.034 -4.690 -0.496 -1.546 CL 6C1 17 6C1 C18 C13 C 0 1 Y N N 0.424 19.918 40.497 -2.381 0.469 -0.513 C18 6C1 18 6C1 H1 H1 H 0 1 N N N 0.763 15.335 35.798 5.108 -0.830 -0.401 H1 6C1 19 6C1 H2 H2 H 0 1 N N N 0.496 13.836 37.676 5.734 1.515 -0.779 H2 6C1 20 6C1 H3 H3 H 0 1 N N N 0.930 14.594 39.982 4.025 3.283 -0.697 H3 6C1 21 6C1 H4 H4 H 0 1 N N N 1.698 16.897 40.387 1.678 2.718 -0.237 H4 6C1 22 6C1 H5 H5 H 0 1 N N N 2.871 18.626 42.431 -1.336 1.037 2.643 H5 6C1 23 6C1 H6 H6 H 0 1 N N N -1.011 19.991 43.580 -5.068 -0.511 1.278 H6 6C1 24 6C1 H7 H7 H 0 1 N N N 2.078 19.555 36.794 1.116 -3.166 0.558 H7 6C1 25 6C1 H8 H8 H 0 1 N N N 0.892 16.590 34.341 3.264 -3.795 0.264 H8 6C1 26 6C1 H9 H9 H 0 1 N N N 3.380 18.325 40.131 0.115 2.094 1.007 H9 6C1 27 6C1 H10 H10 H 0 1 N N N 3.290 20.050 39.635 -0.179 1.891 -0.736 H10 6C1 28 6C1 H11 H11 H 0 1 N N N 1.175 19.020 44.184 -3.587 0.163 3.126 H11 6C1 29 6C1 H12 H12 H 0 1 N N N 0.200 20.172 39.472 -2.042 0.555 -1.535 H12 6C1 30 # 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 6C1 O3 B2 SING N N 1 6C1 B2 O1 SING N N 2 6C1 B2 C4 SING N N 3 6C1 C5 C4 DOUB Y N 4 6C1 C5 C6 SING Y N 5 6C1 C4 C9 SING Y N 6 6C1 C6 C7 DOUB Y N 7 6C1 C9 O10 SING N N 8 6C1 C9 C8 DOUB Y N 9 6C1 O10 C11 SING N N 10 6C1 C7 C8 SING Y N 11 6C1 C11 C12 SING N N 12 6C1 C18 C12 DOUB Y N 13 6C1 C18 C16 SING Y N 14 6C1 C12 C13 SING Y N 15 6C1 CL C16 SING N N 16 6C1 C16 C15 DOUB Y N 17 6C1 C13 C14 DOUB Y N 18 6C1 C15 C14 SING Y N 19 6C1 C5 H1 SING N N 20 6C1 C6 H2 SING N N 21 6C1 C7 H3 SING N N 22 6C1 C8 H4 SING N N 23 6C1 C13 H5 SING N N 24 6C1 C15 H6 SING N N 25 6C1 O1 H7 SING N N 26 6C1 O3 H8 SING N N 27 6C1 C11 H9 SING N N 28 6C1 C11 H10 SING N N 29 6C1 C14 H11 SING N N 30 6C1 C18 H12 SING N N 31 # 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 6C1 SMILES ACDLabs 12.01 "c1(c(cccc1)OCc2cccc(Cl)c2)B(O)O" 6C1 InChI InChI 1.03 "InChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2" 6C1 InChIKey InChI 1.03 CYKRFBRLRUNSDG-UHFFFAOYSA-N 6C1 SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccccc1OCc2cccc(Cl)c2" 6C1 SMILES CACTVS 3.385 "OB(O)c1ccccc1OCc2cccc(Cl)c2" 6C1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "B(c1ccccc1OCc2cccc(c2)Cl)(O)O" 6C1 SMILES "OpenEye OEToolkits" 2.0.4 "B(c1ccccc1OCc2cccc(c2)Cl)(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 6C1 "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid" 6C1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[2-[(3-chlorophenyl)methoxy]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 6C1 "Create component" 2016-03-08 RCSB 6C1 "Initial release" 2017-03-15 RCSB #