data_7V6 # _chem_comp.id 7V6 _chem_comp.name "5-[(3R)-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 B O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-18 _chem_comp.pdbx_modified_date 2017-12-22 _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 284.115 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7V6 _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 5WYS _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 7V6 C10 C1 C 0 1 Y N N -16.018 35.774 -0.315 1.567 -1.017 -0.466 C10 7V6 1 7V6 C13 C2 C 0 1 Y N N -16.990 37.985 1.100 3.943 -0.601 0.911 C13 7V6 2 7V6 C15 C3 C 0 1 Y N N -16.634 36.836 -0.976 2.300 0.124 -0.711 C15 7V6 3 7V6 C01 C4 C 0 1 Y N N -10.147 30.483 -1.044 -5.398 1.089 0.836 C01 7V6 4 7V6 C02 C5 C 0 1 Y N N -11.147 30.055 -1.894 -4.812 1.671 -0.289 C02 7V6 5 7V6 C03 C6 C 0 1 Y N N -12.264 30.859 -2.048 -3.779 1.026 -0.935 C03 7V6 6 7V6 C04 C7 C 0 1 Y N N -12.449 32.074 -1.399 -3.322 -0.196 -0.470 C04 7V6 7 7V6 C05 C8 C 0 1 Y N N -11.432 32.493 -0.548 -3.900 -0.777 0.645 C05 7V6 8 7V6 C06 C9 C 0 1 Y N N -10.290 31.702 -0.370 -4.930 -0.139 1.304 C06 7V6 9 7V6 C07 C10 C 0 1 N N R -13.757 32.860 -1.681 -2.193 -0.895 -1.181 C07 7V6 10 7V6 C08 C11 C 0 1 N N N -14.126 34.026 -0.759 -0.886 -0.652 -0.424 C08 7V6 11 7V6 O01 O1 O 0 1 N N N -13.767 33.336 -3.003 -2.459 -2.298 -1.234 O01 7V6 12 7V6 C09 C12 C 0 1 N N N -15.510 34.575 -1.131 0.279 -1.256 -1.211 C09 7V6 13 7V6 C11 C13 C 0 1 Y N N -15.906 35.826 1.072 2.011 -1.948 0.459 C11 7V6 14 7V6 C12 C14 C 0 1 Y N N -16.385 36.928 1.779 3.192 -1.743 1.145 C12 7V6 15 7V6 C14 C15 C 0 1 Y N N -17.110 37.938 -0.272 3.497 0.344 -0.024 C14 7V6 16 7V6 O02 O2 O 0 1 N N N -17.485 39.119 1.758 5.103 -0.398 1.584 O02 7V6 17 7V6 C16 C16 C 0 1 N N N -17.787 39.108 -0.974 4.286 1.562 -0.281 C16 7V6 18 7V6 B B1 B 0 1 N N N -8.870 29.586 -0.852 -6.575 1.818 1.577 B 7V6 19 7V6 O03 O3 O 0 1 N N N -17.405 40.290 -0.771 3.853 2.468 -1.181 O03 7V6 20 7V6 O04 O4 O 0 1 N N N -18.743 38.881 -1.749 5.326 1.750 0.318 O04 7V6 21 7V6 H1 H1 H 0 1 N N N -16.743 36.803 -2.050 1.950 0.847 -1.433 H1 7V6 22 7V6 H2 H2 H 0 1 N N N -11.061 29.118 -2.425 -5.167 2.624 -0.652 H2 7V6 23 7V6 H3 H3 H 0 1 N N N -13.042 30.520 -2.716 -3.324 1.474 -1.806 H3 7V6 24 7V6 H4 H4 H 0 1 N N N -11.523 33.432 -0.022 -3.540 -1.730 1.003 H4 7V6 25 7V6 H5 H5 H 0 1 N N N -9.509 32.037 0.296 -5.377 -0.592 2.176 H5 7V6 26 7V6 H6 H6 H 0 1 N N N -14.573 32.128 -1.586 -2.104 -0.503 -2.195 H6 7V6 27 7V6 H7 H7 H 0 1 N N N -14.142 33.675 0.283 -0.728 0.420 -0.307 H7 7V6 28 7V6 H8 H8 H 0 1 N N N -13.377 34.825 -0.865 -0.942 -1.121 0.558 H8 7V6 29 7V6 H9 H9 H 0 1 N N N -14.572 33.815 -3.162 -2.551 -2.714 -0.366 H9 7V6 30 7V6 H10 H10 H 0 1 N N N -15.475 34.881 -2.187 0.336 -0.787 -2.194 H10 7V6 31 7V6 H11 H11 H 0 1 N N N -16.236 33.758 -1.010 0.121 -2.328 -1.329 H11 7V6 32 7V6 H12 H12 H 0 1 N N N -15.445 35.007 1.604 1.430 -2.839 0.645 H12 7V6 33 7V6 H13 H13 H 0 1 N N N -16.287 36.963 2.854 3.532 -2.474 1.864 H13 7V6 34 7V6 H14 H14 H 0 1 N N N -17.343 39.030 2.693 5.883 -0.761 1.142 H14 7V6 35 7V6 H15 H15 H 0 1 N N N -7.992 29.942 -0.115 -7.062 1.331 2.523 H15 7V6 36 7V6 H16 H16 H 0 1 N N N -8.773 28.546 -1.442 -6.966 2.848 1.184 H16 7V6 37 7V6 H17 H17 H 0 1 N N N -17.942 40.888 -1.277 4.405 3.251 -1.315 H17 7V6 38 # 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 7V6 O01 C07 SING N N 1 7V6 C03 C02 DOUB Y N 2 7V6 C03 C04 SING Y N 3 7V6 C02 C01 SING Y N 4 7V6 O04 C16 DOUB N N 5 7V6 C07 C04 SING N N 6 7V6 C07 C08 SING N N 7 7V6 C04 C05 DOUB Y N 8 7V6 C09 C08 SING N N 9 7V6 C09 C10 SING N N 10 7V6 C01 B SING N N 11 7V6 C01 C06 DOUB Y N 12 7V6 C15 C10 DOUB Y N 13 7V6 C15 C14 SING Y N 14 7V6 C16 O03 SING N N 15 7V6 C16 C14 SING N N 16 7V6 C05 C06 SING Y N 17 7V6 C10 C11 SING Y N 18 7V6 C14 C13 DOUB Y N 19 7V6 C11 C12 DOUB Y N 20 7V6 C13 O02 SING N N 21 7V6 C13 C12 SING Y N 22 7V6 C15 H1 SING N N 23 7V6 C02 H2 SING N N 24 7V6 C03 H3 SING N N 25 7V6 C05 H4 SING N N 26 7V6 C06 H5 SING N N 27 7V6 C07 H6 SING N N 28 7V6 C08 H7 SING N N 29 7V6 C08 H8 SING N N 30 7V6 O01 H9 SING N N 31 7V6 C09 H10 SING N N 32 7V6 C09 H11 SING N N 33 7V6 C11 H12 SING N N 34 7V6 C12 H13 SING N N 35 7V6 O02 H14 SING N N 36 7V6 B H15 SING N N 37 7V6 B H16 SING N N 38 7V6 O03 H17 SING N N 39 # 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 7V6 InChI InChI 1.03 "InChI=1S/C16H17BO4/c17-12-5-3-11(4-6-12)14(18)7-1-10-2-8-15(19)13(9-10)16(20)21/h2-6,8-9,14,18-19H,1,7,17H2,(H,20,21)/t14-/m1/s1" 7V6 InChIKey InChI 1.03 AIYINTRBIVHQTG-CQSZACIVSA-N 7V6 SMILES_CANONICAL CACTVS 3.385 "Bc1ccc(cc1)[C@H](O)CCc2ccc(O)c(c2)C(O)=O" 7V6 SMILES CACTVS 3.385 "Bc1ccc(cc1)[CH](O)CCc2ccc(O)c(c2)C(O)=O" 7V6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Bc1ccc(cc1)[C@@H](CCc2ccc(c(c2)C(=O)O)O)O" 7V6 SMILES "OpenEye OEToolkits" 2.0.6 "Bc1ccc(cc1)C(CCc2ccc(c(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 7V6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(3~{R})-3-(4-boranylphenyl)-3-oxidanyl-propyl]-2-oxidanyl-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 7V6 "Create component" 2017-01-18 PDBJ 7V6 "Initial release" 2017-12-27 RCSB #