data_ZYK # _chem_comp.id ZYK _chem_comp.name "(4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms "3,4-dimethoxybenzamidoxy proline" _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 310.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZYK _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 3P9G _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 ZYK C C C 0 1 N N N Y N Y 4.096 -1.343 -0.631 -6.435 -0.093 -0.237 C ZYK 1 ZYK N N N 0 1 N N N Y Y N 2.555 -1.564 1.223 -4.627 -0.987 1.167 N ZYK 2 ZYK O O O 0 1 N N N Y N Y 4.166 -1.915 -1.709 -6.835 -1.230 -0.333 O ZYK 3 ZYK C1 C1 C 0 1 N N N N N N -1.208 1.175 2.411 0.691 0.862 -0.009 C1 ZYK 4 ZYK N1 N1 N 0 1 N N N N N N -0.061 1.750 2.240 -0.394 0.067 -0.096 N1 ZYK 5 ZYK O1 O1 O 0 1 N N N N N N 0.680 1.566 1.209 -1.691 0.634 -0.062 O1 ZYK 6 ZYK C2 C2 C 0 1 Y N N N N N -1.939 1.378 3.573 2.043 0.271 -0.044 C2 ZYK 7 ZYK O2 O2 O 0 1 N N N N N N -1.692 0.500 1.510 0.557 2.065 0.098 O2 ZYK 8 ZYK C3 C3 C 0 1 Y N N N N N -3.307 1.716 3.497 3.170 1.093 0.046 C3 ZYK 9 ZYK O3 O3 O 0 1 N N N N N N -4.251 1.893 6.965 5.824 -1.393 -0.140 O3 ZYK 10 ZYK C4 C4 C 0 1 Y N N N N N -1.347 1.262 4.851 2.200 -1.113 -0.162 C4 ZYK 11 ZYK O4 O4 O 0 1 N N N N N N -5.334 2.244 4.613 5.531 1.332 0.101 O4 ZYK 12 ZYK C5 C5 C 0 1 Y N N N N N -2.114 1.450 6.013 3.463 -1.663 -0.193 C5 ZYK 13 ZYK C6 C6 C 0 1 Y N N N N N -3.494 1.762 5.936 4.582 -0.846 -0.109 C6 ZYK 14 ZYK C7 C7 C 0 1 N N N N N N -4.014 1.701 8.270 5.904 -2.815 -0.261 C7 ZYK 15 ZYK C8 C8 C 0 1 Y N N N N N -4.092 1.922 4.660 4.433 0.535 0.013 C8 ZYK 16 ZYK C9 C9 C 0 1 N N N N N N -6.124 2.554 3.575 5.304 2.737 0.225 C9 ZYK 17 ZYK CA CA C 0 1 N N S Y N N 2.813 -0.936 -0.084 -5.084 0.181 0.371 CA ZYK 18 ZYK CB CB C 0 1 N N N N N N 2.664 0.585 0.163 -4.018 0.339 -0.735 CB ZYK 19 ZYK CD CD C 0 1 N N N N N N 1.483 -0.756 1.820 -3.152 -0.825 1.239 CD ZYK 20 ZYK CG CG C 0 1 N N R N N N 1.811 0.706 1.447 -2.747 -0.323 -0.164 CG ZYK 21 ZYK OXT O6 O 0 1 N Y N Y N Y 5.147 -1.137 -0.033 -7.192 0.924 -0.678 O6 ZYK 22 ZYK H HN H 0 1 N Y N Y Y N 2.270 -2.516 1.115 -5.037 -0.978 2.089 HN ZYK 23 ZYK HN1 HN1 H 0 1 N N N N N N 0.266 2.372 2.951 -0.287 -0.893 -0.182 HN1 ZYK 24 ZYK H3 H3 H 0 1 N N N N N N -3.769 1.821 2.526 3.053 2.162 0.141 H3 ZYK 25 ZYK H4 H4 H 0 1 N N N N N N -0.296 1.027 4.935 1.331 -1.751 -0.227 H4 ZYK 26 ZYK H5 H5 H 0 1 N N N N N N -1.644 1.355 6.981 3.582 -2.733 -0.284 H5 ZYK 27 ZYK H7 H7 H 0 1 N N N N N N -4.926 1.920 8.845 6.950 -3.120 -0.274 H7 ZYK 28 ZYK H7A H7A H 0 1 N N N N N N -3.717 0.655 8.439 5.400 -3.281 0.586 H7A ZYK 29 ZYK H7B H7B H 0 1 N N N N N N -3.204 2.370 8.598 5.423 -3.128 -1.188 H7B ZYK 30 ZYK H9 H9 H 0 1 N N N N N N -7.138 2.775 3.939 6.261 3.256 0.286 H9 ZYK 31 ZYK H9A H9A H 0 1 N N N N N N -5.720 3.437 3.058 4.752 3.095 -0.644 H9A ZYK 32 ZYK H9B H9B H 0 1 N N N N N N -6.162 1.705 2.877 4.727 2.934 1.129 H9B ZYK 33 ZYK HA HA H 0 1 N N N Y N N 2.104 -1.256 -0.862 -5.122 1.075 0.994 HA ZYK 34 ZYK HB HB H 0 1 N N N N N N 3.647 1.059 0.299 -4.335 -0.173 -1.643 HB ZYK 35 ZYK HBA HBA H 0 1 N N N N N N 2.166 1.074 -0.687 -3.836 1.394 -0.938 HBA ZYK 36 ZYK HD HD H 0 1 N N N N N N 0.502 -1.051 1.419 -2.886 -0.089 1.998 HD ZYK 37 ZYK HDA HDA H 0 1 N N N N N N 1.459 -0.885 2.912 -2.675 -1.781 1.453 HDA ZYK 38 ZYK HG HG H 0 1 N N N N N N 2.314 1.189 2.298 -2.440 -1.159 -0.792 HG ZYK 39 ZYK HXT H18 H 0 1 N Y N Y N Y 5.873 -1.478 -0.542 -8.049 0.698 -1.064 H18 ZYK 40 # 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 ZYK C O DOUB N N 1 ZYK C CA SING N N 2 ZYK C OXT SING N N 3 ZYK N CA SING N N 4 ZYK N CD SING N N 5 ZYK N H SING N N 6 ZYK C1 N1 SING N N 7 ZYK C1 C2 SING N N 8 ZYK C1 O2 DOUB N N 9 ZYK N1 O1 SING N N 10 ZYK N1 HN1 SING N N 11 ZYK O1 CG SING N N 12 ZYK C2 C3 DOUB Y N 13 ZYK C2 C4 SING Y N 14 ZYK C3 C8 SING Y N 15 ZYK C3 H3 SING N N 16 ZYK O3 C6 SING N N 17 ZYK O3 C7 SING N N 18 ZYK C4 C5 DOUB Y N 19 ZYK C4 H4 SING N N 20 ZYK O4 C8 SING N N 21 ZYK O4 C9 SING N N 22 ZYK C5 C6 SING Y N 23 ZYK C5 H5 SING N N 24 ZYK C6 C8 DOUB Y N 25 ZYK C7 H7 SING N N 26 ZYK C7 H7A SING N N 27 ZYK C7 H7B SING N N 28 ZYK C9 H9 SING N N 29 ZYK C9 H9A SING N N 30 ZYK C9 H9B SING N N 31 ZYK CA CB SING N N 32 ZYK CA HA SING N N 33 ZYK CB CG SING N N 34 ZYK CB HB SING N N 35 ZYK CB HBA SING N N 36 ZYK CD CG SING N N 37 ZYK CD HD SING N N 38 ZYK CD HDA SING N N 39 ZYK CG HG SING N N 40 ZYK OXT HXT SING N N 41 # 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 ZYK SMILES ACDLabs 12.01 "O=C(NOC1CC(C(=O)O)NC1)c2ccc(OC)c(OC)c2" ZYK SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1OC)C(=O)NO[C@H]2CN[C@@H](C2)C(O)=O" ZYK SMILES CACTVS 3.370 "COc1ccc(cc1OC)C(=O)NO[CH]2CN[CH](C2)C(O)=O" ZYK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1OC)C(=O)NO[C@@H]2C[C@H](NC2)C(=O)O" ZYK SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1OC)C(=O)NOC2CC(NC2)C(=O)O" ZYK InChI InChI 1.03 "InChI=1S/C14H18N2O6/c1-20-11-4-3-8(5-12(11)21-2)13(17)16-22-9-6-10(14(18)19)15-7-9/h3-5,9-10,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1" ZYK InChIKey InChI 1.03 WPKMWFSKVVSYBX-ZJUUUORDSA-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 ZYK "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-{[(3,4-dimethoxybenzoyl)amino]oxy}-L-proline" ZYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,4R)-4-[(3,4-dimethoxyphenyl)carbonylamino]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 ZYK "Create component" 2010-10-22 RCSB ZYK "Modify descriptor" 2011-06-04 RCSB ZYK "Modify synonyms" 2021-03-13 RCSB ZYK "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZYK _pdbx_chem_comp_synonyms.name "3,4-dimethoxybenzamidoxy proline" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #