data_ZYJ # _chem_comp.id ZYJ _chem_comp.name "(4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-22 _chem_comp.pdbx_modified_date 2023-11-03 _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 294.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYJ _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 3P9H _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 ZYJ C C C 0 1 N N N Y N Y -1.199 5.343 1.255 -6.385 -0.016 -0.235 C ZYJ 1 ZYJ N N N 0 1 N N N Y Y N -2.018 3.321 0.054 -4.573 -0.905 1.167 N ZYJ 2 ZYJ O O O 0 1 N N N Y N Y -0.347 5.710 0.448 -6.777 -1.154 -0.337 O ZYJ 3 ZYJ N1 N1 N 0 1 N N N N N N -1.267 0.074 2.824 -0.346 0.184 -0.087 N1 ZYJ 4 ZYJ O2 O2 O 0 1 N N N N N N -1.791 0.911 1.941 -1.646 0.742 -0.052 O2 ZYJ 5 ZYJ C4 C4 C 0 1 N N N N N N 4.304 -2.554 4.670 5.291 2.858 0.249 C4 ZYJ 6 ZYJ O4 O4 O 0 1 N N N N N N 3.326 -2.532 5.703 5.527 1.455 0.117 O4 ZYJ 7 ZYJ O5 O5 O 0 1 N N N N N N 1.519 -4.443 6.841 5.840 -1.266 -0.140 O5 ZYJ 8 ZYJ C6 C6 C 0 1 Y N N N N N 1.090 -3.576 5.800 4.593 -0.727 -0.106 C6 ZYJ 9 ZYJ C7 C7 C 0 1 Y N N N N N 1.990 -2.632 5.234 4.434 0.651 0.024 C7 ZYJ 10 ZYJ C9 C9 C 0 1 Y N N N N N -0.250 -3.637 5.333 3.480 -1.550 -0.206 C9 ZYJ 11 ZYJ CA CA C 0 1 N N S Y N N -1.603 3.870 1.348 -5.036 0.264 0.376 CA ZYJ 12 ZYJ CB CB C 0 1 N N N N N N -0.437 2.967 1.739 -3.970 0.435 -0.728 CB ZYJ 13 ZYJ CD CD C 0 1 N N N N N N -1.366 2.020 -0.196 -3.099 -0.734 1.241 CD ZYJ 14 ZYJ CG CG C 0 1 N N R N N N -0.855 1.638 1.184 -2.696 -0.222 -0.159 CG ZYJ 15 ZYJ C10 C10 C 0 1 Y N N N N N 1.541 -1.756 4.209 3.167 1.201 0.060 C10 ZYJ 16 ZYJ C11 C11 C 0 1 Y N N N N N -0.692 -2.761 4.310 2.213 -1.008 -0.172 C11 ZYJ 17 ZYJ C12 C12 C 0 1 Y N N N N N 0.203 -1.817 3.748 2.046 0.372 -0.036 C12 ZYJ 18 ZYJ C13 C13 C 0 1 N N N N N N -0.357 -0.734 2.548 0.691 0.953 0.001 C13 ZYJ 19 ZYJ C14 C14 C 0 1 N N N N N N 1.697 -5.789 6.419 5.929 -2.686 -0.276 C14 ZYJ 20 ZYJ OXT O51 O 0 1 N Y N Y N Y -1.819 6.303 2.115 -7.148 0.998 -0.671 O51 ZYJ 21 ZYJ H HN H 0 1 N Y N Y Y N -3.010 3.194 0.057 -4.983 -0.904 2.088 HN ZYJ 22 ZYJ H4 H4 H 0 1 N N N N N N 5.308 -2.473 5.113 4.737 3.216 -0.618 H4 ZYJ 23 ZYJ H4A H4A H 0 1 N N N N N N 4.225 -3.498 4.111 4.712 3.046 1.153 H4A ZYJ 24 ZYJ H4B H4B H 0 1 N N N N N N 4.135 -1.708 3.987 6.244 3.383 0.313 H4B ZYJ 25 ZYJ H9 H9 H 0 1 N N N N N N -0.936 -4.354 5.759 3.607 -2.618 -0.312 H9 ZYJ 26 ZYJ HA HA H 0 1 N N N Y N N -2.411 3.874 2.094 -5.082 1.154 1.004 HA ZYJ 27 ZYJ HB HB H 0 1 N N N N N N 0.512 3.312 1.304 -4.284 -0.074 -1.639 HB ZYJ 28 ZYJ HBA HBA H 0 1 N N N N N N -0.296 2.929 2.829 -3.796 1.492 -0.925 HBA ZYJ 29 ZYJ HD HD H 0 1 N N N N N N -2.074 1.276 -0.591 -2.839 0.000 2.003 HD ZYJ 30 ZYJ HDA HDA H 0 1 N N N N N N -0.548 2.105 -0.927 -2.615 -1.688 1.450 HDA ZYJ 31 ZYJ HG HG H 0 1 N N N N N N -0.020 0.922 1.183 -2.383 -1.052 -0.792 HG ZYJ 32 ZYJ H10 H10 H 0 1 N N N N N N 2.224 -1.039 3.779 3.043 2.269 0.161 H10 ZYJ 33 ZYJ H11 H11 H 0 1 N N N N N N -1.712 -2.813 3.959 1.348 -1.651 -0.250 H11 ZYJ 34 ZYJ H13 H13 H 0 1 N N N N N N 0.074 -0.749 1.558 0.564 2.021 0.102 H13 ZYJ 35 ZYJ H14 H14 H 0 1 N N N N N N 2.028 -6.400 7.271 5.427 -3.164 0.566 H14 ZYJ 36 ZYJ H14A H14A H 0 0 N N N N N N 0.744 -6.182 6.034 5.451 -2.993 -1.206 H14A ZYJ 37 ZYJ H14B H14B H 0 0 N N N N N N 2.457 -5.827 5.624 6.977 -2.984 -0.290 H14B ZYJ 38 ZYJ HXT H18 H 0 1 N Y N Y N Y -1.463 7.166 1.936 -8.004 0.769 -1.059 H18 ZYJ 39 # 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 ZYJ C O DOUB N N 1 ZYJ C CA SING N N 2 ZYJ C OXT SING N N 3 ZYJ N CA SING N N 4 ZYJ N CD SING N N 5 ZYJ N H SING N N 6 ZYJ N1 O2 SING N N 7 ZYJ N1 C13 DOUB N E 8 ZYJ O2 CG SING N N 9 ZYJ C4 O4 SING N N 10 ZYJ C4 H4 SING N N 11 ZYJ C4 H4A SING N N 12 ZYJ C4 H4B SING N N 13 ZYJ O4 C7 SING N N 14 ZYJ O5 C6 SING N N 15 ZYJ O5 C14 SING N N 16 ZYJ C6 C7 DOUB Y N 17 ZYJ C6 C9 SING Y N 18 ZYJ C7 C10 SING Y N 19 ZYJ C9 C11 DOUB Y N 20 ZYJ C9 H9 SING N N 21 ZYJ CA CB SING N N 22 ZYJ CA HA SING N N 23 ZYJ CB CG SING N N 24 ZYJ CB HB SING N N 25 ZYJ CB HBA SING N N 26 ZYJ CD CG SING N N 27 ZYJ CD HD SING N N 28 ZYJ CD HDA SING N N 29 ZYJ CG HG SING N N 30 ZYJ C10 C12 DOUB Y N 31 ZYJ C10 H10 SING N N 32 ZYJ C11 C12 SING Y N 33 ZYJ C11 H11 SING N N 34 ZYJ C12 C13 SING N N 35 ZYJ C13 H13 SING N N 36 ZYJ C14 H14 SING N N 37 ZYJ C14 H14A SING N N 38 ZYJ C14 H14B SING N N 39 ZYJ OXT HXT SING N N 40 # 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 ZYJ SMILES ACDLabs 12.01 "O=C(O)C2NCC(O\N=C\c1ccc(OC)c(OC)c1)C2" ZYJ SMILES_CANONICAL CACTVS 3.370 "COc1ccc(/C=N/O[C@H]2CN[C@@H](C2)C(O)=O)cc1OC" ZYJ SMILES CACTVS 3.370 "COc1ccc(C=NO[CH]2CN[CH](C2)C(O)=O)cc1OC" ZYJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1OC)/C=N/O[C@@H]2C[C@H](NC2)C(=O)O" ZYJ SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1OC)C=NOC2CC(NC2)C(=O)O" ZYJ InChI InChI 1.03 "InChI=1S/C14H18N2O5/c1-19-12-4-3-9(5-13(12)20-2)7-16-21-10-6-11(14(17)18)15-8-10/h3-5,7,10-11,15H,6,8H2,1-2H3,(H,17,18)/b16-7+/t10-,11+/m1/s1" ZYJ InChIKey InChI 1.03 JZPOVOVBIVKIMT-HJILZNIMSA-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 ZYJ "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-({[(E)-(3,4-dimethoxyphenyl)methylidene]amino}oxy)-L-proline" ZYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4R)-4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxypyrrolidine-2-carboxylic 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 ZYJ "Create component" 2010-10-22 RCSB ZYJ "Modify descriptor" 2011-06-04 RCSB ZYJ "Modify backbone" 2023-11-03 PDBE #