data_CZ6 # _chem_comp.id CZ6 _chem_comp.name "2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 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 2010-04-20 _chem_comp.pdbx_modified_date 2020-02-13 _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 412.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZ6 _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 3MKE _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 CZ6 CAA C1 C 0 1 N N N 18.631 50.666 18.044 5.982 -2.434 0.213 CAA CZ6 1 CZ6 CAB C2 C 0 1 N N N 20.289 49.665 19.391 3.551 -3.010 0.139 CAB CZ6 2 CZ6 CAC C3 C 0 1 N N N 22.018 48.748 15.510 2.959 0.022 -2.924 CAC CZ6 3 CZ6 CAD C4 C 0 1 N N N 12.902 44.407 14.224 -4.876 -1.205 0.648 CAD CZ6 4 CZ6 CAE C5 C 0 1 N N N 11.745 46.619 14.588 -4.020 -1.482 -1.683 CAE CZ6 5 CZ6 NAF N1 N 0 1 N N N 12.375 50.101 20.588 0.820 5.126 0.576 NAF CZ6 6 CZ6 OAG O1 O 0 1 N N N 10.703 45.439 16.768 -2.727 -3.828 0.410 OAG CZ6 7 CZ6 OAH O2 O 0 1 N N N 16.394 47.563 15.786 -0.269 -1.148 1.106 OAH CZ6 8 CZ6 OAI O3 O 0 1 N N N 12.219 43.831 16.948 -4.799 -4.038 -0.327 OAI CZ6 9 CZ6 CAJ C6 C 0 1 Y N N 15.622 48.784 19.135 -2.170 2.946 -0.541 CAJ CZ6 10 CZ6 CAK C7 C 0 1 N N N 18.346 46.053 17.112 2.029 -0.006 1.938 CAK CZ6 11 CZ6 CAL C8 C 0 1 N N N 20.403 49.759 17.151 4.463 -1.239 -1.373 CAL CZ6 12 CZ6 NAM N2 N 0 1 N N N 13.616 46.904 16.764 -2.432 0.165 0.044 NAM CZ6 13 CZ6 NAN N3 N 0 1 Y N N 13.367 48.713 18.933 -0.171 2.962 0.520 NAN CZ6 14 CZ6 NAO N4 N 0 1 N N N 16.958 46.300 17.605 0.869 0.730 1.431 NAO CZ6 15 CZ6 OAP O4 O 0 1 N N N 13.807 46.043 15.727 -2.504 -1.242 0.184 OAP CZ6 16 CZ6 OAQ O5 O 0 1 N N N 18.750 48.353 18.145 4.306 -0.879 1.010 OAQ CZ6 17 CZ6 OAR O6 O 0 1 N N N 19.933 47.715 16.140 2.827 0.322 -0.525 OAR CZ6 18 CZ6 SAS S1 S 0 1 Y N N 15.046 49.794 20.390 -1.656 4.629 -0.629 SAS CZ6 19 CZ6 CAT C9 C 0 1 N N N 11.757 44.874 16.409 -3.723 -3.297 -0.020 CAT CZ6 20 CZ6 CAU C10 C 0 1 N N N 16.099 47.021 16.875 -0.215 0.060 0.992 CAU CZ6 21 CZ6 CAV C11 C 0 1 N N N 14.696 47.358 17.402 -1.340 0.797 0.369 CAV CZ6 22 CZ6 CAW C12 C 0 1 Y N N 13.432 49.555 19.977 -0.180 4.228 0.243 CAW CZ6 23 CZ6 CAX C13 C 0 1 Y N N 14.571 48.274 18.462 -1.224 2.249 0.118 CAX CZ6 24 CZ6 BAY B1 B 0 1 N N N 19.200 47.277 17.270 3.077 -0.192 0.783 BAY CZ6 25 CZ6 CAY C14 C 0 1 N N N 19.449 49.582 18.257 4.571 -1.877 0.015 CAY CZ6 26 CZ6 CBA C15 C 0 1 N N S 21.022 48.469 16.645 3.060 -0.649 -1.552 CBA CZ6 27 CZ6 CBB C16 C 0 1 N N N 12.563 45.499 15.239 -3.758 -1.802 -0.210 CBB CZ6 28 CZ6 H1 H1 H 0 1 N N N 17.839 50.684 18.807 6.708 -1.625 0.128 H1 CZ6 29 CZ6 H2 H2 H 0 1 N N N 19.223 51.591 18.109 6.058 -2.888 1.202 H2 CZ6 30 CZ6 H3 H3 H 0 1 N N N 18.176 50.591 17.045 6.186 -3.186 -0.549 H3 CZ6 31 CZ6 H4 H4 H 0 1 N N N 19.687 49.546 20.304 3.627 -3.461 1.128 H4 CZ6 32 CZ6 H5 H5 H 0 1 N N N 21.046 48.869 19.345 2.546 -2.612 -0.002 H5 CZ6 33 CZ6 H6 H6 H 0 1 N N N 20.788 50.645 19.407 3.753 -3.765 -0.621 H6 CZ6 34 CZ6 H7 H7 H 0 1 N N N 22.864 49.333 15.900 3.705 0.814 -2.996 H7 CZ6 35 CZ6 H8 H8 H 0 1 N N N 22.388 47.795 15.104 3.137 -0.717 -3.704 H8 CZ6 36 CZ6 H9 H9 H 0 1 N N N 21.516 49.316 14.713 1.964 0.449 -3.047 H9 CZ6 37 CZ6 H10 H10 H 0 1 N N N 13.488 43.617 14.716 -5.832 -1.632 0.347 H10 CZ6 38 CZ6 H11 H11 H 0 1 N N N 11.972 43.977 13.823 -4.689 -1.433 1.697 H11 CZ6 39 CZ6 H12 H12 H 0 1 N N N 13.490 44.841 13.401 -4.901 -0.124 0.510 H12 CZ6 40 CZ6 H13 H13 H 0 1 N N N 11.515 47.390 15.338 -4.045 -0.401 -1.821 H13 CZ6 41 CZ6 H14 H14 H 0 1 N N N 12.325 47.067 13.768 -3.224 -1.907 -2.294 H14 CZ6 42 CZ6 H15 H15 H 0 1 N N N 10.807 46.204 14.190 -4.976 -1.909 -1.984 H15 CZ6 43 CZ6 H16 H16 H 0 1 N N N 11.535 49.785 20.147 1.606 4.821 1.055 H16 CZ6 44 CZ6 H17 H17 H 0 1 N N N 12.369 49.829 21.550 0.734 6.061 0.330 H17 CZ6 45 CZ6 H18 H18 H 0 1 N N N 11.644 43.557 17.653 -4.729 -4.992 -0.188 H18 CZ6 46 CZ6 H19 H19 H 0 1 N N N 16.661 48.587 18.917 -3.088 2.543 -0.943 H19 CZ6 47 CZ6 H20 H20 H 0 1 N N N 18.306 45.778 16.048 2.485 0.553 2.755 H20 CZ6 48 CZ6 H21 H21 H 0 1 N N N 18.790 45.228 17.688 1.710 -0.983 2.299 H21 CZ6 49 CZ6 H22 H22 H 0 1 N N N 21.214 50.417 17.498 5.205 -0.446 -1.468 H22 CZ6 50 CZ6 H23 H23 H 0 1 N N N 19.874 50.238 16.314 4.639 -1.996 -2.136 H23 CZ6 51 CZ6 H24 H24 H 0 1 N N N 16.669 45.924 18.486 0.880 1.700 1.411 H24 CZ6 52 CZ6 H25 H25 H 0 1 N N N 21.530 47.945 17.468 2.319 -1.444 -1.480 H25 CZ6 53 # # 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 CZ6 CAD CBB SING N N 1 CZ6 CAE CBB SING N N 2 CZ6 CBB OAP SING N N 3 CZ6 CBB CAT SING N N 4 CZ6 CAC CBA SING N N 5 CZ6 OAP NAM SING N N 6 CZ6 OAH CAU DOUB N N 7 CZ6 OAR CBA SING N N 8 CZ6 OAR BAY SING N N 9 CZ6 CAT OAG DOUB N N 10 CZ6 CAT OAI SING N N 11 CZ6 CBA CAL SING N N 12 CZ6 NAM CAV DOUB N Z 13 CZ6 CAU CAV SING N N 14 CZ6 CAU NAO SING N N 15 CZ6 CAK BAY SING N N 16 CZ6 CAK NAO SING N N 17 CZ6 CAL CAY SING N N 18 CZ6 BAY OAQ SING N N 19 CZ6 CAV CAX SING N N 20 CZ6 CAA CAY SING N N 21 CZ6 OAQ CAY SING N N 22 CZ6 CAY CAB SING N N 23 CZ6 CAX NAN SING Y N 24 CZ6 CAX CAJ DOUB Y N 25 CZ6 NAN CAW DOUB Y N 26 CZ6 CAJ SAS SING Y N 27 CZ6 CAW SAS SING Y N 28 CZ6 CAW NAF SING N N 29 CZ6 CAA H1 SING N N 30 CZ6 CAA H2 SING N N 31 CZ6 CAA H3 SING N N 32 CZ6 CAB H4 SING N N 33 CZ6 CAB H5 SING N N 34 CZ6 CAB H6 SING N N 35 CZ6 CAC H7 SING N N 36 CZ6 CAC H8 SING N N 37 CZ6 CAC H9 SING N N 38 CZ6 CAD H10 SING N N 39 CZ6 CAD H11 SING N N 40 CZ6 CAD H12 SING N N 41 CZ6 CAE H13 SING N N 42 CZ6 CAE H14 SING N N 43 CZ6 CAE H15 SING N N 44 CZ6 NAF H16 SING N N 45 CZ6 NAF H17 SING N N 46 CZ6 OAI H18 SING N N 47 CZ6 CAJ H19 SING N N 48 CZ6 CAK H20 SING N N 49 CZ6 CAK H21 SING N N 50 CZ6 CAL H22 SING N N 51 CZ6 CAL H23 SING N N 52 CZ6 NAO H24 SING N N 53 CZ6 CBA H25 SING N N 54 # # 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 CZ6 InChI InChI 1.03 "InChI=1S/C16H25BN4O6S/c1-9-6-15(2,3)26-17(25-9)8-19-12(22)11(10-7-28-14(18)20-10)21-27-16(4,5)13(23)24/h7,9H,6,8H2,1-5H3,(H2,18,20)(H,19,22)(H,23,24)/b21-11-/t9-/m0/s1" CZ6 InChIKey InChI 1.03 VUZFEPQBACFWNR-GAGKSFBISA-N CZ6 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C(O)=O)c2csc(N)n2)O1" CZ6 SMILES CACTVS 3.385 "C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)O1" CZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B1(O[C@H](CC(O1)(C)C)C)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(n2)N" CZ6 SMILES "OpenEye OEToolkits" 2.0.7 "B1(OC(CC(O1)(C)C)C)CNC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N" # _pdbx_chem_comp_identifier.comp_id CZ6 _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 "2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]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 CZ6 "Create component" 2010-04-20 RCSB CZ6 "Modify aromatic_flag" 2011-06-04 RCSB CZ6 "Modify descriptor" 2011-06-04 RCSB CZ6 "Modify formula" 2020-02-13 RCSB ##