data_EZP # _chem_comp.id EZP _chem_comp.name "N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-16 _chem_comp.pdbx_modified_date 2018-03-02 _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 349.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EZP _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 6CFK _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 EZP CAG C1 C 0 1 Y N N 84.949 -56.422 -3.750 1.720 -0.229 -1.030 CAG EZP 1 EZP CAI C2 C 0 1 Y N N 85.294 -55.146 -3.298 1.787 -1.602 -0.882 CAI EZP 2 EZP CAU C3 C 0 1 Y N N 86.350 -54.461 -3.898 2.599 -2.152 0.092 CAU EZP 3 EZP NAY N1 N 1 1 N N N 86.717 -53.247 -3.476 2.671 -3.622 0.251 NAY EZP 4 EZP OAF O1 O -1 1 N N N 86.020 -52.648 -2.380 2.015 -4.346 -0.476 OAF EZP 5 EZP OAC O2 O 0 1 N N N 87.833 -52.652 -4.026 3.387 -4.108 1.109 OAC EZP 6 EZP CAJ C4 C 0 1 Y N N 87.050 -55.064 -4.933 3.344 -1.331 0.917 CAJ EZP 7 EZP CAH C5 C 0 1 Y N N 86.700 -56.333 -5.390 3.277 0.042 0.768 CAH EZP 8 EZP CAT C6 C 0 1 Y N N 85.635 -57.012 -4.814 2.469 0.593 -0.209 CAT EZP 9 EZP CAW C7 C 0 1 N N R 85.352 -58.313 -5.258 2.395 2.089 -0.370 CAW EZP 10 EZP OAE O3 O 0 1 N N N 85.145 -59.198 -4.141 2.247 2.412 -1.755 OAE EZP 11 EZP CAX C8 C 0 1 N N R 84.261 -58.555 -6.314 1.195 2.628 0.410 CAX EZP 12 EZP CAM C9 C 0 1 N N N 84.188 -60.088 -6.335 1.046 4.128 0.146 CAM EZP 13 EZP OAD O4 O 0 1 N N N 83.396 -60.581 -7.413 0.959 4.357 -1.261 OAD EZP 14 EZP NAP N2 N 0 1 N N N 82.899 -58.081 -6.030 -0.021 1.934 -0.021 NAP EZP 15 EZP C C10 C 0 1 N N N 82.460 -56.817 -6.115 -1.077 1.844 0.811 C EZP 16 EZP O O5 O 0 1 N N N 83.165 -55.847 -6.393 -1.022 2.339 1.917 O EZP 17 EZP CA C11 C 0 1 N N R 80.948 -56.685 -5.847 -2.327 1.129 0.367 CA EZP 18 EZP N N3 N 0 1 N N N 80.702 -55.876 -4.650 -3.459 1.560 1.198 N EZP 19 EZP CB C12 C 0 1 N N N 80.432 -58.110 -5.653 -2.131 -0.381 0.515 CB EZP 20 EZP CG C13 C 0 1 Y N N 79.069 -58.408 -6.296 -3.332 -1.100 -0.043 CG EZP 21 EZP CD2 C14 C 0 1 Y N N 78.113 -57.526 -6.583 -3.312 -2.055 -0.993 CD2 EZP 22 EZP NE2 N4 N 0 1 Y N N 77.096 -58.223 -7.114 -4.611 -2.435 -1.200 NE2 EZP 23 EZP CE1 C15 C 0 1 Y N N 77.439 -59.516 -7.142 -5.380 -1.699 -0.369 CE1 EZP 24 EZP ND1 N5 N 0 1 Y N N 78.668 -59.637 -6.629 -4.608 -0.906 0.324 ND1 EZP 25 EZP H1 H1 H 0 1 N N N 84.143 -56.958 -3.271 1.085 0.202 -1.791 H1 EZP 26 EZP H2 H2 H 0 1 N N N 84.745 -54.692 -2.487 1.206 -2.244 -1.527 H2 EZP 27 EZP H3 H3 H 0 1 N N N 87.878 -54.543 -5.391 3.979 -1.761 1.677 H3 EZP 28 EZP H4 H4 H 0 1 N N N 87.258 -56.789 -6.194 3.859 0.684 1.413 H4 EZP 29 EZP H5 H5 H 0 1 N N N 86.275 -58.668 -5.739 3.310 2.542 0.012 H5 EZP 30 EZP H6 H6 H 0 1 N N N 85.819 -59.048 -3.489 1.452 2.042 -2.162 H6 EZP 31 EZP H7 H7 H 0 1 N N N 84.604 -58.186 -7.292 1.350 2.461 1.476 H7 EZP 32 EZP H8 H8 H 0 1 N N N 83.749 -60.433 -5.388 0.141 4.494 0.631 H8 EZP 33 EZP H9 H9 H 0 1 N N N 85.208 -60.489 -6.434 1.912 4.655 0.548 H9 EZP 34 EZP H10 H10 H 0 1 N N N 83.379 -61.530 -7.386 0.863 5.289 -1.503 H10 EZP 35 EZP H11 H11 H 0 1 N N N 82.233 -58.770 -5.745 -0.065 1.538 -0.906 H11 EZP 36 EZP H12 H12 H 0 1 N N N 80.460 -56.233 -6.723 -2.531 1.369 -0.677 H12 EZP 37 EZP H13 H13 H 0 1 N N N 79.717 -55.802 -4.493 -4.321 1.144 0.879 H13 EZP 38 EZP H14 H14 H 0 1 N N N 81.133 -56.311 -3.860 -3.294 1.349 2.171 H14 EZP 39 EZP H16 H16 H 0 1 N N N 80.346 -58.296 -4.572 -1.239 -0.687 -0.031 H16 EZP 40 EZP H17 H17 H 0 1 N N N 81.170 -58.801 -6.086 -2.016 -0.631 1.569 H17 EZP 41 EZP H18 H18 H 0 1 N N N 78.149 -56.459 -6.420 -2.440 -2.446 -1.495 H18 EZP 42 EZP H19 H19 H 0 1 N N N 76.229 -57.841 -7.434 -4.921 -3.107 -1.826 H19 EZP 43 EZP H20 H20 H 0 1 N N N 76.828 -60.324 -7.515 -6.455 -1.758 -0.287 H20 EZP 44 # 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 EZP OAD CAM SING N N 1 EZP CE1 NE2 SING Y N 2 EZP CE1 ND1 DOUB Y N 3 EZP NE2 CD2 SING Y N 4 EZP ND1 CG SING Y N 5 EZP CD2 CG DOUB Y N 6 EZP O C DOUB N N 7 EZP CAM CAX SING N N 8 EZP CAX NAP SING N N 9 EZP CAX CAW SING N N 10 EZP CG CB SING N N 11 EZP C NAP SING N N 12 EZP C CA SING N N 13 EZP CA CB SING N N 14 EZP CA N SING N N 15 EZP CAH CAJ DOUB Y N 16 EZP CAH CAT SING Y N 17 EZP CAW CAT SING N N 18 EZP CAW OAE SING N N 19 EZP CAJ CAU SING Y N 20 EZP CAT CAG DOUB Y N 21 EZP OAC NAY DOUB N N 22 EZP CAU NAY SING N N 23 EZP CAU CAI DOUB Y N 24 EZP CAG CAI SING Y N 25 EZP NAY OAF SING N N 26 EZP CAG H1 SING N N 27 EZP CAI H2 SING N N 28 EZP CAJ H3 SING N N 29 EZP CAH H4 SING N N 30 EZP CAW H5 SING N N 31 EZP OAE H6 SING N N 32 EZP CAX H7 SING N N 33 EZP CAM H8 SING N N 34 EZP CAM H9 SING N N 35 EZP OAD H10 SING N N 36 EZP NAP H11 SING N N 37 EZP CA H12 SING N N 38 EZP N H13 SING N N 39 EZP N H14 SING N N 40 EZP CB H16 SING N N 41 EZP CB H17 SING N N 42 EZP CD2 H18 SING N N 43 EZP NE2 H19 SING N N 44 EZP CE1 H20 SING N N 45 # 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 EZP SMILES ACDLabs 12.01 "c1cc(N(=O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO" EZP InChI InChI 1.03 "InChI=1S/C15H19N5O5/c16-12(5-10-6-17-8-18-10)15(23)19-13(7-21)14(22)9-1-3-11(4-2-9)20(24)25/h1-4,6,8,12-14,21-22H,5,7,16H2,(H,17,18)(H,19,23)/t12-,13-,14-/m1/s1" EZP InChIKey InChI 1.03 MMDMFLDVXHCRMV-MGPQQGTHSA-N EZP SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)[C@H](O)c2ccc(cc2)[N](=O)=O" EZP SMILES CACTVS 3.385 "N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O)c2ccc(cc2)[N](=O)=O" EZP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@@H](Cc2c[nH]cn2)N)O)N(=O)=O" EZP SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O)N(=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 EZP "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide" EZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-azanyl-3-(1~{H}-imidazol-4-yl)-~{N}-[(1~{R},2~{R})-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EZP "Create component" 2018-02-16 RCSB EZP "Initial release" 2018-03-07 RCSB #