data_EZG # _chem_comp.id EZG _chem_comp.name "N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-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 EZG _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 6CFJ _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 EZG CG C1 C 0 1 Y N N 79.811 -53.997 -5.343 -4.177 0.907 0.288 CG EZG 1 EZG CB C2 C 0 1 N N N 80.953 -54.984 -5.157 -3.318 -0.269 -0.098 CB EZG 2 EZG CA C3 C 0 1 N N S 80.887 -55.962 -6.313 -2.090 0.227 -0.865 CA EZG 3 EZG C C4 C 0 1 N N N 82.278 -56.534 -6.658 -1.170 -0.934 -1.144 C EZG 4 EZG O O1 O 0 1 N N N 83.100 -55.839 -7.262 -1.173 -1.461 -2.236 O EZG 5 EZG N N1 N 0 1 N N N 79.898 -57.027 -6.064 -2.517 0.829 -2.135 N EZG 6 EZG CAG C5 C 0 1 Y N N 84.892 -56.505 -4.380 1.958 -0.016 1.065 CAG EZG 7 EZG CAI C6 C 0 1 Y N N 85.390 -55.237 -4.084 2.571 1.217 0.936 CAI EZG 8 EZG CAU C7 C 0 1 Y N N 86.426 -54.671 -4.830 3.647 1.368 0.082 CAU EZG 9 EZG NAY N2 N 1 1 N N N 86.888 -53.463 -4.515 4.302 2.688 -0.056 NAY EZG 10 EZG OAF O2 O -1 1 N N N 86.653 -52.942 -3.218 3.893 3.641 0.582 OAF EZG 11 EZG OAC O3 O 0 1 N N N 87.604 -52.773 -5.435 5.251 2.821 -0.809 OAC EZG 12 EZG CAJ C8 C 0 1 Y N N 86.983 -55.380 -5.886 4.112 0.286 -0.642 CAJ EZG 13 EZG CAH C9 C 0 1 Y N N 86.486 -56.643 -6.184 3.500 -0.947 -0.513 CAH EZG 14 EZG CAT C10 C 0 1 Y N N 85.438 -57.199 -5.453 2.427 -1.099 0.345 CAT EZG 15 EZG CAW C11 C 0 1 N N R 84.985 -58.475 -5.756 1.759 -2.443 0.486 CAW EZG 16 EZG OAE O4 O 0 1 N N N 84.835 -59.214 -4.536 1.326 -2.620 1.836 OAE EZG 17 EZG CAX C12 C 0 1 N N R 83.715 -58.577 -6.642 0.552 -2.513 -0.451 CAX EZG 18 EZG CAM C13 C 0 1 N N N 83.286 -60.050 -6.641 -0.198 -3.826 -0.219 CAM EZG 19 EZG OAD O5 O 0 1 N N N 83.990 -60.760 -7.650 -0.542 -3.940 1.164 OAD EZG 20 EZG NAP N3 N 0 1 N N N 82.498 -57.805 -6.278 -0.343 -1.385 -0.180 NAP EZG 21 EZG CD2 C14 C 0 1 Y N N 79.932 -52.784 -5.873 -5.485 1.058 0.004 CD2 EZG 22 EZG NE2 N4 N 0 1 Y N N 78.715 -52.239 -5.860 -5.870 2.259 0.537 NE2 EZG 23 EZG CE1 C15 C 0 1 Y N N 77.872 -53.122 -5.315 -4.783 2.799 1.129 CE1 EZG 24 EZG ND1 N5 N 0 1 Y N N 78.554 -54.222 -4.989 -3.776 1.983 0.980 ND1 EZG 25 EZG H1 H1 H 0 1 N N N 80.838 -55.519 -4.203 -2.996 -0.795 0.801 H1 EZG 26 EZG H2 H2 H 0 1 N N N 81.916 -54.453 -5.166 -3.891 -0.947 -0.730 H2 EZG 27 EZG H3 H3 H 0 1 N N N 80.550 -55.397 -7.194 -1.565 0.971 -0.267 H3 EZG 28 EZG H4 H4 H 0 1 N N N 79.013 -56.616 -5.845 -1.731 1.222 -2.631 H4 EZG 29 EZG H5 H5 H 0 1 N N N 79.808 -57.596 -6.882 -3.007 0.158 -2.707 H5 EZG 30 EZG H7 H7 H 0 1 N N N 84.099 -56.938 -3.788 1.117 -0.134 1.732 H7 EZG 31 EZG H8 H8 H 0 1 N N N 84.966 -54.681 -3.261 2.208 2.062 1.502 H8 EZG 32 EZG H9 H9 H 0 1 N N N 87.789 -54.957 -6.466 4.953 0.404 -1.309 H9 EZG 33 EZG H10 H10 H 0 1 N N N 86.920 -57.205 -6.998 3.863 -1.792 -1.079 H10 EZG 34 EZG H11 H11 H 0 1 N N N 85.780 -58.974 -6.330 2.467 -3.229 0.225 H11 EZG 35 EZG H12 H12 H 0 1 N N N 85.626 -59.133 -4.017 0.692 -1.954 2.136 H12 EZG 36 EZG H13 H13 H 0 1 N N N 84.003 -58.310 -7.670 0.891 -2.467 -1.486 H13 EZG 37 EZG H14 H14 H 0 1 N N N 82.205 -60.115 -6.836 -1.107 -3.837 -0.821 H14 EZG 38 EZG H15 H15 H 0 1 N N N 83.509 -60.494 -5.660 0.438 -4.664 -0.505 H15 EZG 39 EZG H16 H16 H 0 1 N N N 83.720 -61.671 -7.644 -1.021 -4.751 1.384 H16 EZG 40 EZG H17 H17 H 0 1 N N N 81.803 -58.257 -5.718 -0.341 -0.963 0.694 H17 EZG 41 EZG H18 H18 H 0 1 N N N 80.839 -52.329 -6.242 -6.110 0.366 -0.541 H18 EZG 42 EZG H19 H19 H 0 1 N N N 78.475 -51.329 -6.199 -6.757 2.648 0.496 H19 EZG 43 EZG H20 H20 H 0 1 N N N 76.814 -52.970 -5.163 -4.754 3.749 1.643 H20 EZG 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 EZG OAD CAM SING N N 1 EZG O C DOUB N N 2 EZG C CA SING N N 3 EZG C NAP SING N N 4 EZG CAX CAM SING N N 5 EZG CAX NAP SING N N 6 EZG CAX CAW SING N N 7 EZG CA N SING N N 8 EZG CA CB SING N N 9 EZG CAH CAJ DOUB Y N 10 EZG CAH CAT SING Y N 11 EZG CAJ CAU SING Y N 12 EZG CD2 NE2 SING Y N 13 EZG CD2 CG DOUB Y N 14 EZG NE2 CE1 SING Y N 15 EZG CAW CAT SING N N 16 EZG CAW OAE SING N N 17 EZG CAT CAG DOUB Y N 18 EZG OAC NAY DOUB N N 19 EZG CG CB SING N N 20 EZG CG ND1 SING Y N 21 EZG CE1 ND1 DOUB Y N 22 EZG CAU NAY SING N N 23 EZG CAU CAI DOUB Y N 24 EZG NAY OAF SING N N 25 EZG CAG CAI SING Y N 26 EZG CB H1 SING N N 27 EZG CB H2 SING N N 28 EZG CA H3 SING N N 29 EZG N H4 SING N N 30 EZG N H5 SING N N 31 EZG CAG H7 SING N N 32 EZG CAI H8 SING N N 33 EZG CAJ H9 SING N N 34 EZG CAH H10 SING N N 35 EZG CAW H11 SING N N 36 EZG OAE H12 SING N N 37 EZG CAX H13 SING N N 38 EZG CAM H14 SING N N 39 EZG CAM H15 SING N N 40 EZG OAD H16 SING N N 41 EZG NAP H17 SING N N 42 EZG CD2 H18 SING N N 43 EZG NE2 H19 SING N N 44 EZG 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 EZG SMILES ACDLabs 12.01 "c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O)CO)=O)ncnc2" EZG 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+/m0/s1" EZG InChIKey InChI 1.03 MMDMFLDVXHCRMV-BFHYXJOUSA-N EZG 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" EZG SMILES CACTVS 3.385 "N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O)c2ccc(cc2)[N+]([O-])=O" EZG 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-]" EZG 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 EZG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide" EZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-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 EZG "Create component" 2018-02-16 RCSB EZG "Initial release" 2018-03-07 RCSB #