data_N95 # _chem_comp.id N95 _chem_comp.name "[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 B Cl N4 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 224.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N95 _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 4LV2 _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 N95 B03 B03 B 0 1 N N N 25.794 4.432 16.234 4.257 0.100 -0.002 B03 N95 1 N95 O04 O04 O 0 1 N N N 25.983 5.447 17.274 4.640 1.468 0.002 O04 N95 2 N95 O05 O05 O 0 1 N N N 24.805 3.445 16.715 5.250 -0.914 -0.002 O05 N95 3 N95 C06 C06 C 0 1 Y N N 25.258 5.062 14.909 2.736 -0.290 -0.001 C06 N95 4 N95 C07 C07 C 0 1 Y N N 25.491 6.367 14.425 2.207 -1.599 0.001 C07 N95 5 N95 N08 N08 N 0 1 Y N N 24.840 6.475 13.256 0.906 -1.510 0.001 N08 N95 6 N95 N09 N09 N 0 1 Y N N 24.180 5.314 12.953 0.545 -0.158 -0.001 N09 N95 7 N95 C10 C10 C 0 1 Y N N 23.401 5.079 11.866 -0.760 0.338 -0.001 C10 N95 8 N95 C11 C11 C 0 1 Y N N 23.369 5.933 10.762 -1.847 -0.532 -0.000 C11 N95 9 N95 C12 C12 C 0 1 Y N N 22.536 5.610 9.694 -3.122 0.009 -0.001 C12 N95 10 N95 CL1 CL1 CL 0 0 N N N 22.468 6.640 8.287 -4.517 -1.025 0.001 CL1 N95 11 N95 N14 N14 N 0 1 Y N N 21.790 4.502 9.717 -3.264 1.327 -0.002 N14 N95 12 N95 C15 C15 C 0 1 Y N N 21.828 3.698 10.795 -2.213 2.122 -0.003 C15 N95 13 N95 N16 N16 N 0 1 Y N N 22.633 3.974 11.834 -0.984 1.648 0.003 N16 N95 14 N95 C17 C17 C 0 1 Y N N 24.409 4.461 13.972 1.669 0.582 0.004 C17 N95 15 N95 H1 H1 H 0 1 N N N 26.309 5.034 18.065 5.596 1.609 0.005 H1 N95 16 N95 H2 H2 H 0 1 N N N 25.116 3.052 17.522 4.894 -1.814 -0.005 H2 N95 17 N95 H3 H3 H 0 1 N N N 26.081 7.134 14.904 2.780 -2.515 0.002 H3 N95 18 N95 H4 H4 H 0 1 N N N 23.977 6.825 10.737 -1.700 -1.602 0.000 H4 N95 19 N95 H5 H5 H 0 1 N N N 21.202 2.818 10.825 -2.363 3.191 -0.004 H5 N95 20 N95 H6 H6 H 0 1 N N N 23.999 3.465 14.053 1.724 1.661 0.004 H6 N95 21 # 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 N95 CL1 C12 SING N N 1 N95 C12 N14 DOUB Y N 2 N95 C12 C11 SING Y N 3 N95 N14 C15 SING Y N 4 N95 C11 C10 DOUB Y N 5 N95 C15 N16 DOUB Y N 6 N95 N16 C10 SING Y N 7 N95 C10 N09 SING N N 8 N95 N09 N08 SING Y N 9 N95 N09 C17 SING Y N 10 N95 N08 C07 DOUB Y N 11 N95 C17 C06 DOUB Y N 12 N95 C07 C06 SING Y N 13 N95 C06 B03 SING N N 14 N95 B03 O05 SING N N 15 N95 B03 O04 SING N N 16 N95 O04 H1 SING N N 17 N95 O05 H2 SING N N 18 N95 C07 H3 SING N N 19 N95 C11 H4 SING N N 20 N95 C15 H5 SING N N 21 N95 C17 H6 SING N N 22 # 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 N95 SMILES ACDLabs 12.01 "Clc1ncnc(c1)n2ncc(c2)B(O)O" N95 InChI InChI 1.03 "InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H" N95 InChIKey InChI 1.03 FINXKFQNFLSJBL-UHFFFAOYSA-N N95 SMILES_CANONICAL CACTVS 3.385 "OB(O)c1cnn(c1)c2cc(Cl)ncn2" N95 SMILES CACTVS 3.385 "OB(O)c1cnn(c1)c2cc(Cl)ncn2" N95 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "B(c1cnn(c1)c2cc(ncn2)Cl)(O)O" N95 SMILES "OpenEye OEToolkits" 1.7.6 "B(c1cnn(c1)c2cc(ncn2)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 N95 "SYSTEMATIC NAME" ACDLabs 12.01 "[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid" N95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[1-(6-chloranylpyrimidin-4-yl)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 N95 "Create component" 2013-08-06 RCSB N95 "Initial release" 2014-07-30 RCSB #