data_7N7 # _chem_comp.id 7N7 _chem_comp.name "naphthalen-2-ylboronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 B O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-21 _chem_comp.pdbx_modified_date 2017-12-01 _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 171.988 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7N7 _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 5TYL _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 7N7 C13 C1 C 0 1 Y N N -16.016 -7.518 -20.295 0.377 1.814 -0.000 C13 7N7 1 7N7 O01 O1 O 0 1 N Y N -17.672 -8.118 -24.220 -3.836 0.802 -0.004 O01 7N7 2 7N7 B02 B1 B 0 1 N N N -18.333 -9.101 -23.045 -2.863 -0.232 -0.001 B02 7N7 3 7N7 O03 O2 O 0 1 N Y N -19.812 -8.421 -22.731 -3.271 -1.592 0.001 O03 7N7 4 7N7 C05 C2 C 0 1 Y N N -17.427 -8.918 -21.662 -1.335 0.129 0.001 C05 7N7 5 7N7 C06 C3 C 0 1 Y N N -17.330 -9.957 -20.729 -0.391 -0.883 0.003 C06 7N7 6 7N7 C07 C4 C 0 1 Y N N -16.545 -9.758 -19.540 0.972 -0.554 -0.001 C07 7N7 7 7N7 C08 C5 C 0 1 Y N N -16.400 -10.781 -18.563 1.962 -1.554 0.001 C08 7N7 8 7N7 C09 C6 C 0 1 Y N N -15.624 -10.557 -17.419 3.276 -1.201 -0.003 C09 7N7 9 7N7 C10 C7 C 0 1 Y N N -14.983 -9.333 -17.229 3.658 0.139 -0.009 C10 7N7 10 7N7 C11 C8 C 0 1 Y N N -15.108 -8.333 -18.182 2.729 1.134 0.010 C11 7N7 11 7N7 C12 C9 C 0 1 Y N N -15.900 -8.568 -19.343 1.362 0.809 0.003 C12 7N7 12 7N7 C14 C10 C 0 1 Y N N -16.778 -7.695 -21.446 -0.938 1.476 -0.001 C14 7N7 13 7N7 H1 H1 H 0 1 N N N -15.511 -6.579 -20.124 0.667 2.855 0.003 H1 7N7 14 7N7 H2 H2 H 0 1 N Y N -16.812 -8.443 -24.459 -4.749 0.483 -0.004 H2 7N7 15 7N7 H3 H3 H 0 1 N Y N -20.259 -8.928 -22.063 -2.539 -2.223 0.004 H3 7N7 16 7N7 H4 H4 H 0 1 N N N -17.837 -10.895 -20.899 -0.702 -1.917 0.004 H4 7N7 17 7N7 H5 H5 H 0 1 N N N -16.890 -11.733 -18.704 1.680 -2.597 0.007 H5 7N7 18 7N7 H6 H6 H 0 1 N N N -15.521 -11.337 -16.679 4.034 -1.971 -0.001 H6 7N7 19 7N7 H7 H7 H 0 1 N N N -14.391 -9.164 -16.342 4.708 0.392 -0.012 H7 7N7 20 7N7 H8 H8 H 0 1 N N N -14.610 -7.385 -18.045 3.041 2.168 0.005 H8 7N7 21 7N7 H9 H9 H 0 1 N N N -16.868 -6.896 -22.167 -1.688 2.253 -0.003 H9 7N7 22 # 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 7N7 O01 B02 SING N N 1 7N7 B02 O03 SING N N 2 7N7 B02 C05 SING N N 3 7N7 C05 C14 DOUB Y N 4 7N7 C05 C06 SING Y N 5 7N7 C14 C13 SING Y N 6 7N7 C06 C07 DOUB Y N 7 7N7 C13 C12 DOUB Y N 8 7N7 C07 C12 SING Y N 9 7N7 C07 C08 SING Y N 10 7N7 C12 C11 SING Y N 11 7N7 C08 C09 DOUB Y N 12 7N7 C11 C10 DOUB Y N 13 7N7 C09 C10 SING Y N 14 7N7 C13 H1 SING N N 15 7N7 O01 H2 SING N N 16 7N7 O03 H3 SING N N 17 7N7 C06 H4 SING N N 18 7N7 C08 H5 SING N N 19 7N7 C09 H6 SING N N 20 7N7 C10 H7 SING N N 21 7N7 C11 H8 SING N N 22 7N7 C14 H9 SING N N 23 # 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 7N7 SMILES ACDLabs 12.01 "c1c2c(cc(B(O)O)c1)cccc2" 7N7 InChI InChI 1.03 "InChI=1S/C10H9BO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,12-13H" 7N7 InChIKey InChI 1.03 KPTRDYONBVUWPD-UHFFFAOYSA-N 7N7 SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc2ccccc2c1" 7N7 SMILES CACTVS 3.385 "OB(O)c1ccc2ccccc2c1" 7N7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc2ccccc2c1)(O)O" 7N7 SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc2ccccc2c1)(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 7N7 "SYSTEMATIC NAME" ACDLabs 12.01 "naphthalen-2-ylboronic acid" 7N7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "naphthalen-2-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 7N7 "Create component" 2016-11-21 RCSB 7N7 "Modify aromatic_flag" 2016-11-21 RCSB 7N7 "Initial release" 2017-12-06 RCSB #