data_JDN # _chem_comp.id JDN _chem_comp.name "1~{H}-indol-5-ylboronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 B N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 160.966 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JDN _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 6QQR _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 JDN O01 O1 O 0 1 N N N -13.219 -8.334 23.918 3.554 0.867 0.003 O01 JDN 1 JDN B02 B1 B 0 1 N N N -13.073 -9.580 24.583 2.616 -0.199 -0.000 B02 JDN 2 JDN O03 O2 O 0 1 N N N -12.355 -10.599 23.916 3.069 -1.544 -0.004 O03 JDN 3 JDN C04 C1 C 0 1 Y N N -12.848 -9.499 26.193 1.077 0.111 -0.001 C04 JDN 4 JDN C05 C2 C 0 1 Y N N -13.170 -8.328 26.883 0.158 -0.933 0.001 C05 JDN 5 JDN C06 C3 C 0 1 Y N N -12.943 -8.278 28.282 -1.204 -0.645 0.001 C06 JDN 6 JDN C07 C4 C 0 1 Y N N -12.407 -9.370 28.934 -1.641 0.694 -0.001 C07 JDN 7 JDN C08 C5 C 0 1 Y N N -12.074 -10.559 28.213 -0.702 1.725 -0.003 C08 JDN 8 JDN C09 C6 C 0 1 Y N N -12.295 -10.608 26.855 0.631 1.438 0.002 C09 JDN 9 JDN N10 N1 N 0 1 Y N N -12.283 -9.072 30.268 -3.014 0.671 -0.001 N10 JDN 10 JDN C11 C7 C 0 1 Y N N -12.720 -7.838 30.512 -3.461 -0.623 0.001 C11 JDN 11 JDN C12 C8 C 0 1 Y N N -13.145 -7.286 29.304 -2.418 -1.467 0.002 C12 JDN 12 JDN H1 H1 H 0 1 N N N -13.717 -7.739 24.466 4.477 0.578 0.003 H1 JDN 13 JDN H2 H2 H 0 1 N N N -12.328 -11.377 24.461 4.032 -1.635 -0.003 H2 JDN 14 JDN H3 H3 H 0 1 N N N -13.584 -7.478 26.361 0.499 -1.958 0.002 H3 JDN 15 JDN H4 H4 H 0 1 N N N -11.653 -11.410 28.728 -1.032 2.753 -0.005 H4 JDN 16 JDN H5 H5 H 0 1 N N N -12.043 -11.499 26.299 1.350 2.244 0.005 H5 JDN 17 JDN H6 H6 H 0 1 N N N -11.916 -9.694 30.960 -3.584 1.457 -0.002 H6 JDN 18 JDN H7 H7 H 0 1 N N N -12.741 -7.351 31.476 -4.499 -0.920 0.001 H7 JDN 19 JDN H8 H8 H 0 1 N N N -13.551 -6.295 29.162 -2.464 -2.546 0.004 H8 JDN 20 # # 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 JDN O03 B02 SING N N 1 JDN O01 B02 SING N N 2 JDN B02 C04 SING N N 3 JDN C04 C09 DOUB Y N 4 JDN C04 C05 SING Y N 5 JDN C09 C08 SING Y N 6 JDN C05 C06 DOUB Y N 7 JDN C08 C07 DOUB Y N 8 JDN C06 C07 SING Y N 9 JDN C06 C12 SING Y N 10 JDN C07 N10 SING Y N 11 JDN C12 C11 DOUB Y N 12 JDN N10 C11 SING Y N 13 JDN O01 H1 SING N N 14 JDN O03 H2 SING N N 15 JDN C05 H3 SING N N 16 JDN C08 H4 SING N N 17 JDN C09 H5 SING N N 18 JDN N10 H6 SING N N 19 JDN C11 H7 SING N N 20 JDN C12 H8 SING N N 21 # # 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 JDN InChI InChI 1.03 "InChI=1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H" JDN InChIKey InChI 1.03 VHADYSUJZAPXOW-UHFFFAOYSA-N JDN SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc2[nH]ccc2c1" JDN SMILES CACTVS 3.385 "OB(O)c1ccc2[nH]ccc2c1" JDN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccc2c(c1)cc[nH]2)(O)O" JDN SMILES "OpenEye OEToolkits" 2.0.7 "B(c1ccc2c(c1)cc[nH]2)(O)O" # _pdbx_chem_comp_identifier.comp_id JDN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1~{H}-indol-5-ylboronic 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 JDN "Create component" 2019-02-19 RCSB JDN "Initial release" 2019-09-18 RCSB ##