data_PMX # _chem_comp.id PMX _chem_comp.name "3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Cl N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(+)-Xylariamide A" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 327.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PMX _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 3P4V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PMX C C C 0 1 N N N 17.203 5.891 10.741 0.410 -3.692 0.352 C PMX 1 PMX N N N 0 1 N N N 17.760 5.899 13.153 -0.213 -1.348 0.444 N PMX 2 PMX O O O 0 1 N N N 17.186 4.667 10.739 -0.613 -3.885 0.965 O PMX 3 PMX CL CL CL 0 0 N N N 18.844 12.513 12.297 2.209 3.217 1.246 CL PMX 4 PMX CA CA C 0 1 N N S 17.715 6.669 11.920 0.803 -2.289 -0.034 CA PMX 5 PMX CB CB C 0 1 N N N 19.016 7.416 11.643 2.154 -1.946 0.596 CB PMX 6 PMX CG CG C 0 1 Y N N 19.327 8.631 12.503 2.605 -0.592 0.112 CG PMX 7 PMX OAA OAA O 0 1 N N N 15.514 6.121 13.647 -1.459 -1.670 -1.365 OAA PMX 8 PMX CAC CAC C 0 1 Y N N 20.314 9.695 14.637 3.794 0.750 -1.476 CAC PMX 9 PMX CAD CAD C 0 1 N N N 15.587 4.320 15.506 -3.430 0.082 -0.556 CAD PMX 10 PMX CAE CAE C 0 1 N N N 16.653 4.674 14.956 -2.335 -0.158 0.184 CAE PMX 11 PMX CAF CAF C 0 1 N N N 16.579 5.595 13.922 -1.311 -1.107 -0.299 CAF PMX 12 PMX CAK CAK C 0 1 Y N N 19.920 11.034 14.114 3.434 1.894 -0.779 CAK PMX 13 PMX OAL OAL O 0 1 N N N 20.198 12.178 14.846 3.841 3.114 -1.217 OAL PMX 14 PMX OAM OAM O 0 1 N N N 16.766 2.991 17.103 -4.305 1.592 0.992 OAM PMX 15 PMX CAN CAN C 0 1 N N N 15.649 3.356 16.656 -4.452 1.029 -0.074 CAN PMX 16 PMX CAS CAS C 0 1 Y N N 19.247 11.161 12.813 2.661 1.789 0.370 CAS PMX 17 PMX OAU OAU O 0 1 N N N 14.567 2.862 17.105 -5.551 1.271 -0.816 OAU PMX 18 PMX CAV CAV C 0 1 N N N 14.549 2.157 18.305 -6.515 2.214 -0.280 CAV PMX 19 PMX CD1 CD1 C 0 1 Y N N 18.955 9.927 12.008 2.249 0.546 0.812 CD1 PMX 20 PMX CD2 CD2 C 0 1 Y N N 20.026 8.497 13.849 3.378 -0.490 -1.030 CD2 PMX 21 PMX OXT OXT O 0 1 N N N 16.677 6.558 9.660 1.200 -4.725 0.021 OXT PMX 22 PMX HN HN H 0 1 N N N 18.645 5.567 13.480 -0.095 -0.899 1.296 HN PMX 23 PMX HA HA H 0 1 N N N 16.956 7.448 12.086 0.880 -2.219 -1.120 HA PMX 24 PMX HB HB H 0 1 N N N 19.835 6.698 11.797 2.054 -1.929 1.681 HB PMX 25 PMX HBA HBA H 0 1 N N N 18.967 7.767 10.602 2.890 -2.697 0.311 HBA PMX 26 PMX HAC HAC H 0 1 N N N 20.810 9.610 15.593 4.394 0.829 -2.371 HAC PMX 27 PMX HAD HAD H 0 1 N N N 14.638 4.701 15.160 -3.561 -0.419 -1.504 HAD PMX 28 PMX HAE HAE H 0 1 N N N 17.603 4.274 15.277 -2.204 0.342 1.132 HAE PMX 29 PMX HOAL HOAL H 0 0 N N N 19.883 12.940 14.375 3.227 3.536 -1.833 HOAL PMX 30 PMX HAV HAV H 0 1 N N N 13.525 1.815 18.515 -7.348 2.317 -0.975 HAV PMX 31 PMX HAVA HAVA H 0 0 N N N 15.217 1.287 18.229 -6.884 1.851 0.679 HAVA PMX 32 PMX HAVB HAVB H 0 0 N N N 14.891 2.812 19.120 -6.036 3.184 -0.142 HAVB PMX 33 PMX HD1 HD1 H 0 1 N N N 18.462 10.015 11.051 1.648 0.463 1.706 HD1 PMX 34 PMX HD2 HD2 H 0 1 N N N 20.308 7.523 14.220 3.659 -1.380 -1.573 HD2 PMX 35 PMX HOXT HOXT H 0 0 N N N 16.355 5.929 9.025 0.909 -5.606 0.294 HOXT PMX 36 # # 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 PMX C O DOUB N N 1 PMX C CA SING N N 2 PMX C OXT SING N N 3 PMX N CA SING N N 4 PMX N CAF SING N N 5 PMX CL CAS SING N N 6 PMX CA CB SING N N 7 PMX CB CG SING N N 8 PMX CG CD1 DOUB Y N 9 PMX CG CD2 SING Y N 10 PMX OAA CAF DOUB N N 11 PMX CAC CAK SING Y N 12 PMX CAC CD2 DOUB Y N 13 PMX CAD CAE DOUB N N 14 PMX CAD CAN SING N N 15 PMX CAE CAF SING N N 16 PMX CAK OAL SING N N 17 PMX CAK CAS DOUB Y N 18 PMX OAM CAN DOUB N E 19 PMX CAN OAU SING N N 20 PMX CAS CD1 SING Y N 21 PMX OAU CAV SING N N 22 PMX N HN SING N N 23 PMX CA HA SING N N 24 PMX CB HB SING N N 25 PMX CB HBA SING N N 26 PMX CAC HAC SING N N 27 PMX CAD HAD SING N N 28 PMX CAE HAE SING N N 29 PMX OAL HOAL SING N N 30 PMX CAV HAV SING N N 31 PMX CAV HAVA SING N N 32 PMX CAV HAVB SING N N 33 PMX CD1 HD1 SING N N 34 PMX CD2 HD2 SING N N 35 PMX OXT HOXT SING N N 36 # # 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 PMX SMILES ACDLabs 12.01 "Clc1cc(ccc1O)CC(C(=O)O)NC(=O)\C=C\C(=O)OC" PMX SMILES_CANONICAL CACTVS 3.370 "COC(=O)\C=C\C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O" PMX SMILES CACTVS 3.370 "COC(=O)C=CC(=O)N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O" PMX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O" PMX SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)C=CC(=O)NC(Cc1ccc(c(c1)Cl)O)C(=O)O" PMX InChI InChI 1.03 "InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m0/s1" PMX InChIKey InChI 1.03 KCOKHEIACSQLBQ-YEZKRMTDSA-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 PMX "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine" PMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic 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 PMX "Create component" 2010-11-02 PDBJ PMX "Modify aromatic_flag" 2011-06-04 RCSB PMX "Modify descriptor" 2011-06-04 RCSB PMX "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PMX _pdbx_chem_comp_synonyms.name "(+)-Xylariamide A" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##