data_CZ7 # _chem_comp.id CZ7 _chem_comp.name "({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 B N4 O7" _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 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 390.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CZ7 _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 3MKF _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 CZ7 C C C 0 1 N N N 31.285 65.692 4.274 2.159 1.387 -0.701 C CZ7 1 CZ7 N N N 0 1 N N N 30.882 68.089 4.610 -0.105 0.555 -0.439 N CZ7 2 CZ7 O O O 0 1 N N N 30.205 65.581 3.698 1.767 2.358 -0.090 O CZ7 3 CZ7 CA CA C 0 1 N N R 31.903 67.043 4.537 1.215 0.250 -0.997 CA CZ7 4 CZ7 CAA CAA C 0 1 N N N 25.292 72.122 6.498 -6.483 0.252 2.402 CAA CZ7 5 CZ7 OAC OAC O 0 1 N N N 31.878 69.172 6.275 -1.107 -0.775 -1.909 OAC CZ7 6 CZ7 OAD OAD O 0 1 N N N 27.383 71.659 3.970 -5.873 -0.456 -0.826 OAD CZ7 7 CZ7 OAE OAE O 0 1 N N N 28.765 69.312 3.741 -3.445 -1.063 -1.925 OAE CZ7 8 CZ7 OAF OAF O 0 1 N N N 35.707 68.362 0.570 3.165 -4.497 1.324 OAF CZ7 9 CZ7 OAG OAG O 0 1 N N N 31.219 62.702 7.161 6.480 2.622 0.638 OAG CZ7 10 CZ7 OAH OAH O 0 1 N N N 33.500 62.750 6.182 4.580 1.316 1.494 OAH CZ7 11 CZ7 CAI CAI C 0 1 Y N N 35.148 68.058 2.876 2.016 -2.425 1.543 CAI CZ7 12 CZ7 CAJ CAJ C 0 1 Y N N 33.489 67.707 1.162 2.901 -3.102 -0.585 CAJ CZ7 13 CZ7 CAK CAK C 0 1 Y N N 34.221 67.733 3.863 1.543 -1.259 0.972 CAK CZ7 14 CZ7 CAL CAL C 0 1 Y N N 32.561 67.382 2.148 2.416 -1.940 -1.153 CAL CZ7 15 CZ7 CAM CAM C 0 1 N N N 26.717 72.541 6.280 -6.174 1.238 1.274 CAM CZ7 16 CZ7 CAN CAN C 0 1 N N N 31.575 63.249 4.568 4.357 2.430 -0.834 CAN CZ7 17 CZ7 CAO CAO C 0 1 N N N 28.622 71.442 7.080 -3.720 1.436 1.145 CAO CZ7 18 CZ7 CAP CAP C 0 1 N N N 29.828 70.775 6.739 -2.539 1.138 0.615 CAP CZ7 19 CZ7 NAQ NAQ N 0 1 N N N 31.974 64.646 4.709 3.439 1.326 -1.121 NAQ CZ7 20 CZ7 CAT CAT C 0 1 N N N 30.943 69.103 5.487 -1.208 -0.011 -0.969 CAT CZ7 21 CZ7 CAU CAU C 0 1 N N N 27.902 71.096 4.929 -4.852 0.033 -0.385 CAU CZ7 22 CZ7 CAV CAV C 0 1 N N N 28.922 70.067 4.685 -3.528 -0.298 -0.985 CAV CZ7 23 CZ7 CAW CAW C 0 1 Y N N 34.789 68.042 1.530 2.697 -3.350 0.765 CAW CZ7 24 CZ7 CAX CAX C 0 1 Y N N 32.915 67.390 3.500 1.743 -1.017 -0.374 CAX CZ7 25 CZ7 BAY BAY B 0 1 N N N 32.026 62.476 5.885 5.165 2.113 0.474 BAY CZ7 26 CZ7 NBA NBA N 0 1 N N N 27.521 71.375 6.185 -4.891 0.890 0.658 NBA CZ7 27 CZ7 NBB NBB N 0 1 N N N 29.972 70.044 5.526 -2.422 0.269 -0.456 NBB CZ7 28 CZ7 HN HN H 0 1 N N N 30.107 68.046 3.980 -0.186 1.164 0.311 HN CZ7 29 CZ7 HA HA H 0 1 N N N 32.411 66.981 5.511 1.132 0.118 -2.075 HA CZ7 30 CZ7 HAA HAA H 0 1 N N N 24.654 73.015 6.574 -5.694 0.301 3.153 HAA CZ7 31 CZ7 HAAA HAAA H 0 0 N N N 24.958 71.504 5.651 -7.437 0.512 2.860 HAAA CZ7 32 CZ7 HAAB HAAB H 0 0 N N N 25.219 71.540 7.428 -6.537 -0.758 1.997 HAAB CZ7 33 CZ7 HOAF HOAF H 0 0 N N N 35.303 68.302 -0.288 4.063 -4.426 1.675 HOAF CZ7 34 CZ7 HOAG HOAG H 0 0 N N N 30.300 62.535 6.989 6.897 2.374 1.474 HOAG CZ7 35 CZ7 HOAH HOAH H 0 0 N N N 34.013 62.612 5.394 5.153 1.175 2.260 HOAH CZ7 36 CZ7 HAI HAI H 0 1 N N N 36.156 68.325 3.157 1.861 -2.614 2.595 HAI CZ7 37 CZ7 HAJ HAJ H 0 1 N N N 33.203 67.699 0.121 3.430 -3.820 -1.193 HAJ CZ7 38 CZ7 HAK HAK H 0 1 N N N 34.509 67.746 4.904 1.017 -0.537 1.578 HAK CZ7 39 CZ7 HAL HAL H 0 1 N N N 31.553 67.120 1.864 2.574 -1.746 -2.204 HAL CZ7 40 CZ7 HAM HAM H 0 1 N N N 26.796 73.124 5.351 -6.962 1.190 0.522 HAM CZ7 41 CZ7 HAMA HAMA H 0 0 N N N 27.056 73.159 7.124 -6.120 2.249 1.679 HAMA CZ7 42 CZ7 HAN HAN H 0 1 N N N 30.484 63.180 4.446 5.049 2.554 -1.667 HAN CZ7 43 CZ7 HANA HANA H 0 0 N N N 32.061 62.806 3.687 3.788 3.349 -0.695 HANA CZ7 44 CZ7 HAO HAO H 0 1 N N N 28.543 71.992 8.006 -3.766 2.119 1.980 HAO CZ7 45 CZ7 HAP HAP H 0 1 N N N 30.663 70.824 7.422 -1.648 1.585 1.031 HAP CZ7 46 CZ7 HNAQ HNAQ H 0 0 N N N 32.841 64.830 5.173 3.751 0.551 -1.614 HNAQ CZ7 47 # 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 CZ7 O C DOUB N N 1 CZ7 C CA SING N N 2 CZ7 C NAQ SING N N 3 CZ7 CA N SING N N 4 CZ7 N CAT SING N N 5 CZ7 N HN SING N N 6 CZ7 CAX CA SING N N 7 CZ7 CA HA SING N N 8 CZ7 CAM CAA SING N N 9 CZ7 CAA HAA SING N N 10 CZ7 CAA HAAA SING N N 11 CZ7 CAA HAAB SING N N 12 CZ7 CAT OAC DOUB N N 13 CZ7 OAD CAU DOUB N N 14 CZ7 OAE CAV DOUB N N 15 CZ7 OAF CAW SING N N 16 CZ7 OAF HOAF SING N N 17 CZ7 BAY OAG SING N N 18 CZ7 OAG HOAG SING N N 19 CZ7 BAY OAH SING N N 20 CZ7 OAH HOAH SING N N 21 CZ7 CAW CAI DOUB Y N 22 CZ7 CAI CAK SING Y N 23 CZ7 CAI HAI SING N N 24 CZ7 CAJ CAW SING Y N 25 CZ7 CAJ CAL DOUB Y N 26 CZ7 CAJ HAJ SING N N 27 CZ7 CAX CAK DOUB Y N 28 CZ7 CAK HAK SING N N 29 CZ7 CAL CAX SING Y N 30 CZ7 CAL HAL SING N N 31 CZ7 NBA CAM SING N N 32 CZ7 CAM HAM SING N N 33 CZ7 CAM HAMA SING N N 34 CZ7 CAN NAQ SING N N 35 CZ7 CAN BAY SING N N 36 CZ7 CAN HAN SING N N 37 CZ7 CAN HANA SING N N 38 CZ7 NBA CAO SING N N 39 CZ7 CAP CAO DOUB N N 40 CZ7 CAO HAO SING N N 41 CZ7 NBB CAP SING N N 42 CZ7 CAP HAP SING N N 43 CZ7 NAQ HNAQ SING N N 44 CZ7 CAT NBB SING N N 45 CZ7 CAV CAU SING N N 46 CZ7 CAU NBA SING N N 47 CZ7 CAV NBB SING N N 48 # 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 CZ7 SMILES ACDLabs 12.01 "O=C2C(=O)N(C=CN2C(=O)NC(c1ccc(O)cc1)C(=O)NCB(O)O)CC" CZ7 SMILES_CANONICAL CACTVS 3.370 "CCN1C=CN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O" CZ7 SMILES CACTVS 3.370 "CCN1C=CN(C(=O)N[CH](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O" CZ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "B(CNC(=O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C2=O)CC)(O)O" CZ7 SMILES "OpenEye OEToolkits" 1.7.0 "B(CNC(=O)C(c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C2=O)CC)(O)O" CZ7 InChI InChI 1.03 "InChI=1S/C16H19BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-8,12,22,27-28H,2,9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1" CZ7 InChIKey InChI 1.03 VFZCHJQIIUDDPB-GFCCVEGCSA-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 CZ7 "SYSTEMATIC NAME" ACDLabs 12.01 "({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid" CZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[[(2R)-2-[(4-ethyl-2,3-dioxo-pyrazin-1-yl)carbonylamino]-2-(4-hydroxyphenyl)ethanoyl]amino]methylboronic 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 CZ7 "Create component" 2010-04-20 RCSB CZ7 "Modify aromatic_flag" 2011-06-04 RCSB CZ7 "Modify descriptor" 2011-06-04 RCSB #