data_NL9 # _chem_comp.id NL9 _chem_comp.name "[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 B Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-06 _chem_comp.pdbx_modified_date 2014-07-25 _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 222.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NL9 _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 4LV1 _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 NL9 B03 B03 B 0 1 N N N 77.268 4.582 28.677 3.913 -0.807 -0.001 B03 NL9 1 NL9 O04 O04 O 0 1 N N N 78.236 3.510 28.492 5.207 -0.223 -0.001 O04 NL9 2 NL9 O05 O05 O 0 1 N N N 77.144 5.261 27.385 3.772 -2.220 0.005 O05 NL9 3 NL9 C06 C06 C 0 1 Y N N 77.853 5.543 29.795 2.638 0.110 0.000 C06 NL9 4 NL9 C07 C07 C 0 1 Y N N 77.918 6.922 29.846 2.621 1.521 0.000 C07 NL9 5 NL9 N08 N08 N 0 1 Y N N 78.566 7.274 30.984 1.377 1.912 0.001 N08 NL9 6 NL9 N09 N09 N 0 1 Y N N 78.933 6.136 31.659 0.549 0.783 0.001 N09 NL9 7 NL9 C10 C10 C 0 1 Y N N 79.670 6.081 32.809 -0.853 0.795 0.001 C10 NL9 8 NL9 C11 C11 C 0 1 Y N N 80.506 4.991 33.039 -1.538 2.003 0.001 C11 NL9 9 NL9 C12 C12 C 0 1 Y N N 81.292 4.931 34.195 -2.920 2.012 0.001 C12 NL9 10 NL9 C13 C13 C 0 1 Y N N 81.253 5.985 35.095 -3.621 0.821 0.001 C13 NL9 11 NL9 C14 C14 C 0 1 Y N N 80.463 7.096 34.862 -2.941 -0.385 0.001 C14 NL9 12 NL9 CL1 CL1 CL 0 0 N N N 80.367 8.423 35.984 -3.825 -1.879 0.000 CL1 NL9 13 NL9 C16 C16 C 0 1 Y N N 79.684 7.145 33.706 -1.559 -0.400 -0.005 C16 NL9 14 NL9 C17 C17 C 0 1 Y N N 78.526 5.079 30.939 1.326 -0.314 -0.005 C17 NL9 15 NL9 H1 H1 H 0 1 N N N 78.349 3.040 29.310 5.929 -0.866 -0.002 H1 NL9 16 NL9 H2 H2 H 0 1 N N N 76.519 5.972 27.459 4.611 -2.699 0.003 H2 NL9 17 NL9 H3 H3 H 0 1 N N N 77.521 7.602 29.107 3.488 2.166 0.001 H3 NL9 18 NL9 H4 H4 H 0 1 N N N 80.548 4.186 32.320 -0.992 2.934 0.002 H4 NL9 19 NL9 H5 H5 H 0 1 N N N 81.921 4.074 34.384 -3.453 2.951 0.001 H5 NL9 20 NL9 H6 H6 H 0 1 N N N 81.850 5.938 35.994 -4.701 0.831 0.002 H6 NL9 21 NL9 H7 H7 H 0 1 N N N 79.084 8.020 33.504 -1.028 -1.341 -0.010 H7 NL9 22 NL9 H8 H8 H 0 1 N N N 78.689 4.043 31.196 0.985 -1.339 -0.010 H8 NL9 23 # 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 NL9 O05 B03 SING N N 1 NL9 O04 B03 SING N N 2 NL9 B03 C06 SING N N 3 NL9 C06 C07 SING Y N 4 NL9 C06 C17 DOUB Y N 5 NL9 C07 N08 DOUB Y N 6 NL9 C17 N09 SING Y N 7 NL9 N08 N09 SING Y N 8 NL9 N09 C10 SING N N 9 NL9 C10 C11 DOUB Y N 10 NL9 C10 C16 SING Y N 11 NL9 C11 C12 SING Y N 12 NL9 C16 C14 DOUB Y N 13 NL9 C12 C13 DOUB Y N 14 NL9 C14 C13 SING Y N 15 NL9 C14 CL1 SING N N 16 NL9 O04 H1 SING N N 17 NL9 O05 H2 SING N N 18 NL9 C07 H3 SING N N 19 NL9 C11 H4 SING N N 20 NL9 C12 H5 SING N N 21 NL9 C13 H6 SING N N 22 NL9 C16 H7 SING N N 23 NL9 C17 H8 SING N N 24 # 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 NL9 SMILES ACDLabs 12.01 "Clc1cccc(c1)n2ncc(c2)B(O)O" NL9 InChI InChI 1.03 "InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H" NL9 InChIKey InChI 1.03 QQIIJLJSZUIAKB-UHFFFAOYSA-N NL9 SMILES_CANONICAL CACTVS 3.385 "OB(O)c1cnn(c1)c2cccc(Cl)c2" NL9 SMILES CACTVS 3.385 "OB(O)c1cnn(c1)c2cccc(Cl)c2" NL9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(c1cnn(c1)c2cccc(c2)Cl)(O)O" NL9 SMILES "OpenEye OEToolkits" 1.7.6 "B(c1cnn(c1)c2cccc(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 NL9 "SYSTEMATIC NAME" ACDLabs 12.01 "[1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid" NL9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[1-(3-chlorophenyl)pyrazol-4-yl]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 NL9 "Create component" 2013-08-06 RCSB NL9 "Initial release" 2014-07-30 RCSB #