data_CB4 # _chem_comp.id CB4 _chem_comp.name "PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 B N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 330.125 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CB4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1IEM _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 CB4 B B B 0 1 N N N 77.492 5.019 28.557 -2.540 -3.332 0.276 B CB4 1 CB4 OB1 OB1 O 0 1 N N N 78.499 3.951 28.688 -2.634 -2.512 1.432 OB1 CB4 2 CB4 OB2 OB2 O 0 1 N N N 77.495 5.525 27.186 -2.947 -4.691 0.335 OB2 CB4 3 CB4 C7 C7 C 0 1 N N N 77.813 6.166 29.541 -1.986 -2.736 -1.067 C7 CB4 4 CB4 N10 N10 N 0 1 N N N 79.248 6.154 29.792 -1.638 -1.327 -0.868 N10 CB4 5 CB4 C11 C11 C 0 1 N N N 79.793 6.810 30.807 -0.371 -0.982 -0.567 C11 CB4 6 CB4 O12 O12 O 0 1 N N N 79.093 7.467 31.584 0.503 -1.826 -0.558 O12 CB4 7 CB4 C13 C13 C 0 1 N N N 81.220 6.747 31.004 -0.043 0.427 -0.247 C13 CB4 8 CB4 N16 N16 N 0 1 N N N 82.135 7.136 30.102 1.199 0.787 -0.086 N16 CB4 9 CB4 O17 O17 O 0 1 N N N 81.667 8.206 29.212 2.225 -0.190 -0.086 O17 CB4 10 CB4 C18 C18 C 0 1 N N N 82.661 8.483 28.206 3.458 0.506 0.109 C18 CB4 11 CB4 C14 C14 C 0 1 Y N N 81.863 6.218 32.235 -1.125 1.426 -0.110 C14 CB4 12 CB4 C15 C15 C 0 1 Y N N 81.170 5.536 33.291 -0.829 2.759 -0.009 C15 CB4 13 CB4 S16 S16 S 0 1 Y N N 82.174 5.036 34.533 -2.470 3.455 0.127 S16 CB4 14 CB4 C17 C17 C 0 1 Y N N 83.510 5.680 33.760 -3.377 1.918 0.037 C17 CB4 15 CB4 N18 N18 N 0 1 N N N 84.813 5.631 34.264 -4.744 1.704 0.082 N18 CB4 16 CB4 N19 N19 N 0 1 Y N N 83.183 6.247 32.603 -2.400 1.040 -0.089 N19 CB4 17 CB4 C19 C19 C 0 1 N N N 82.168 9.674 27.356 3.663 1.509 -1.028 C19 CB4 18 CB4 C20 C20 C 0 1 N N N 84.003 8.911 28.874 3.417 1.250 1.445 C20 CB4 19 CB4 C21 C21 C 0 1 N N N 82.863 7.250 27.299 4.596 -0.482 0.119 C21 CB4 20 CB4 O2A O2A O 0 1 N N N 81.851 6.503 27.055 4.374 -1.661 -0.027 O2A CB4 21 CB4 O2B O2B O 0 1 N N N 84.029 7.021 26.827 5.856 -0.053 0.289 O2B CB4 22 CB4 HB1O OHB1 H 0 0 N N N 78.497 3.622 29.579 -2.311 -1.636 1.180 HB1O CB4 23 CB4 HB2O OHB2 H 0 0 N N N 76.845 6.213 27.101 -3.251 -4.853 1.238 HB2O CB4 24 CB4 HC71 1HC7 H 0 0 N N N 77.445 7.156 29.184 -2.749 -2.816 -1.842 HC71 CB4 25 CB4 HC72 2HC7 H 0 0 N N N 77.210 6.112 30.477 -1.099 -3.290 -1.372 HC72 CB4 26 CB4 H10N NH10 H 0 0 N N N 79.920 5.649 29.214 -2.320 -0.642 -0.954 H10N CB4 27 CB4 H15C CH15 H 0 0 N N N 80.079 5.419 33.171 0.131 3.254 -0.011 H15C CB4 28 CB4 H181 1H18 H 0 0 N N N 85.627 6.023 33.792 -5.350 2.457 0.175 H181 CB4 29 CB4 H182 2H18 H 0 0 N N N 85.022 4.650 34.452 -5.097 0.803 0.020 H182 CB4 30 CB4 H191 1H19 H 0 0 N N N 82.937 9.888 26.577 4.603 2.039 -0.879 H191 CB4 31 CB4 H192 2H19 H 0 0 N N N 81.154 9.503 26.923 3.692 0.978 -1.980 H192 CB4 32 CB4 H193 3H19 H 0 0 N N N 81.919 10.568 27.973 2.840 2.223 -1.035 H193 CB4 33 CB4 H201 1H20 H 0 0 N N N 84.772 9.125 28.095 2.594 1.965 1.438 H201 CB4 34 CB4 H202 2H20 H 0 0 N N N 83.865 9.771 29.570 3.271 0.535 2.255 H202 CB4 35 CB4 H203 3H20 H 0 0 N N N 84.358 8.155 29.613 4.358 1.781 1.594 H203 CB4 36 CB4 H2BO OH2B H 0 0 N N N 84.153 6.262 26.268 6.586 -0.687 0.295 H2BO CB4 37 # 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 CB4 B OB1 SING N N 1 CB4 B OB2 SING N N 2 CB4 B C7 SING N N 3 CB4 OB1 HB1O SING N N 4 CB4 OB2 HB2O SING N N 5 CB4 C7 N10 SING N N 6 CB4 C7 HC71 SING N N 7 CB4 C7 HC72 SING N N 8 CB4 N10 C11 SING N N 9 CB4 N10 H10N SING N N 10 CB4 C11 O12 DOUB N N 11 CB4 C11 C13 SING N N 12 CB4 C13 N16 DOUB N Z 13 CB4 C13 C14 SING N N 14 CB4 N16 O17 SING N N 15 CB4 O17 C18 SING N N 16 CB4 C18 C19 SING N N 17 CB4 C18 C20 SING N N 18 CB4 C18 C21 SING N N 19 CB4 C14 C15 DOUB Y N 20 CB4 C14 N19 SING Y N 21 CB4 C15 S16 SING Y N 22 CB4 C15 H15C SING N N 23 CB4 S16 C17 SING Y N 24 CB4 C17 N18 SING N N 25 CB4 C17 N19 DOUB Y N 26 CB4 N18 H181 SING N N 27 CB4 N18 H182 SING N N 28 CB4 C19 H191 SING N N 29 CB4 C19 H192 SING N N 30 CB4 C19 H193 SING N N 31 CB4 C20 H201 SING N N 32 CB4 C20 H202 SING N N 33 CB4 C20 H203 SING N N 34 CB4 C21 O2A DOUB N N 35 CB4 C21 O2B SING N N 36 CB4 O2B H2BO SING N N 37 # 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 CB4 SMILES ACDLabs 10.04 "O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C" CB4 SMILES_CANONICAL CACTVS 3.341 "CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O" CB4 SMILES CACTVS 3.341 "CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O" CB4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O" CB4 SMILES "OpenEye OEToolkits" 1.5.0 "B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O" CB4 InChI InChI 1.03 "InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-" CB4 InChIKey InChI 1.03 ZECCQELUYUPTSB-UUASQNMZSA-N # 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 CB4 "SYSTEMATIC NAME" ACDLabs 10.04 "(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid" CB4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[1-(2-amino-1,3-thiazol-4-yl)-2-(dihydroxyboranylmethylamino)-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic 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 CB4 "Create component" 2001-04-16 RCSB CB4 "Modify descriptor" 2011-06-04 RCSB #