data_FEV # _chem_comp.id FEV _chem_comp.name "(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-27 _chem_comp.pdbx_modified_date 2018-09-21 _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 344.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FEV _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 6CUZ _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 FEV OAL O1 O 0 1 N N N -0.115 -42.761 69.143 -5.661 -1.040 -0.233 OAL FEV 1 FEV PAK P1 P 0 1 N N N 0.082 -41.524 68.125 -4.123 -1.490 -0.069 PAK FEV 2 FEV OAN O2 O 0 1 N N N 0.359 -40.217 69.018 -3.944 -2.295 1.314 OAN FEV 3 FEV OAM O3 O 0 1 N N N -1.124 -41.317 67.290 -3.742 -2.364 -1.201 OAM FEV 4 FEV OAJ O4 O 0 1 N N N 1.433 -41.804 67.293 -3.180 -0.185 -0.058 OAJ FEV 5 FEV CAI C1 C 0 1 N N N 1.642 -43.024 66.625 -1.753 -0.256 -0.031 CAI FEV 6 FEV CAA C2 C 0 1 Y N N 1.567 -42.774 65.226 -1.181 1.138 -0.026 CAA FEV 7 FEV CAB C3 C 0 1 Y N N 0.490 -43.284 64.498 -2.014 2.236 -0.047 CAB FEV 8 FEV NAC N1 N 0 1 Y N N 0.382 -43.083 63.106 -1.526 3.462 -0.043 NAC FEV 9 FEV CAD C4 C 0 1 Y N N 1.312 -42.397 62.431 -0.231 3.701 -0.020 CAD FEV 10 FEV CAH C5 C 0 1 N N N 1.151 -42.225 61.046 0.263 5.125 -0.016 CAH FEV 11 FEV CAE C6 C 0 1 Y N N 2.399 -41.884 63.136 0.684 2.659 0.002 CAE FEV 12 FEV OAG O5 O 0 1 N N N 3.341 -41.179 62.442 2.018 2.911 0.027 OAG FEV 13 FEV CAF C7 C 0 1 Y N N 2.554 -42.059 64.526 0.206 1.337 0.005 CAF FEV 14 FEV CAO C8 C 0 1 N N N 3.654 -41.536 65.205 1.135 0.195 0.028 CAO FEV 15 FEV NAP N2 N 0 1 N N N 4.428 -40.606 64.645 2.421 0.402 0.048 NAP FEV 16 FEV CAQ C9 C 0 1 N N N 5.496 -40.087 65.286 3.282 -0.654 0.176 CAQ FEV 17 FEV CAR C10 C 0 1 N N N 6.294 -39.028 64.525 2.761 -2.036 0.172 CAR FEV 18 FEV OAU O6 O 0 1 N N N 7.292 -38.495 65.044 2.700 -2.730 -0.982 OAU FEV 19 FEV OAT O7 O 0 1 N N N 5.950 -38.701 63.363 2.388 -2.548 1.208 OAT FEV 20 FEV CAS C11 C 0 1 N N N 5.915 -40.498 66.724 4.604 -0.433 0.306 CAS FEV 21 FEV CAV C12 C 0 1 N N N 7.131 -39.876 67.390 5.564 -1.594 0.321 CAV FEV 22 FEV CAW C13 C 0 1 N N N 7.173 -40.473 68.801 6.571 -1.436 -0.820 CAW FEV 23 FEV H1 H1 H 0 1 N N N -0.979 -43.137 69.021 -6.286 -1.777 -0.248 H1 FEV 24 FEV H2 H2 H 0 1 N N N -0.306 -39.563 68.837 -4.176 -1.782 2.100 H2 FEV 25 FEV H3 H3 H 0 1 N N N 0.867 -43.748 66.918 -1.433 -0.783 0.868 H3 FEV 26 FEV H4 H4 H 0 1 N N N 2.634 -43.425 66.881 -1.400 -0.792 -0.911 H4 FEV 27 FEV H5 H5 H 0 1 N N N -0.277 -43.844 65.012 -3.084 2.090 -0.068 H5 FEV 28 FEV H6 H6 H 0 1 N N N 0.222 -42.717 60.720 0.362 5.472 1.012 H6 FEV 29 FEV H7 H7 H 0 1 N N N 1.098 -41.151 60.814 1.232 5.175 -0.512 H7 FEV 30 FEV H8 H8 H 0 1 N N N 2.007 -42.672 60.519 -0.449 5.758 -0.546 H8 FEV 31 FEV H9 H9 H 0 1 N N N 4.022 -40.888 63.037 2.388 2.988 0.917 H9 FEV 32 FEV H10 H10 H 0 1 N N N 3.882 -41.890 66.200 0.750 -0.814 0.030 H10 FEV 33 FEV H11 H11 H 0 1 N N N 7.672 -37.873 64.435 2.352 -3.631 -0.935 H11 FEV 34 FEV H12 H12 H 0 1 N N N 5.334 -41.236 67.258 4.975 0.577 0.401 H12 FEV 35 FEV H13 H13 H 0 1 N N N 8.046 -40.132 66.836 6.094 -1.615 1.273 H13 FEV 36 FEV H14 H14 H 0 1 N N N 7.026 -38.782 67.438 5.011 -2.524 0.191 H14 FEV 37 FEV H15 H15 H 0 1 N N N 8.036 -40.064 69.347 7.266 -2.276 -0.810 H15 FEV 38 FEV H16 H16 H 0 1 N N N 6.246 -40.217 69.335 6.042 -1.415 -1.773 H16 FEV 39 FEV H17 H17 H 0 1 N N N 7.267 -41.567 68.734 7.124 -0.506 -0.691 H17 FEV 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 FEV CAH CAD SING N N 1 FEV CAD NAC DOUB Y N 2 FEV CAD CAE SING Y N 3 FEV OAG CAE SING N N 4 FEV NAC CAB SING Y N 5 FEV CAE CAF DOUB Y N 6 FEV OAT CAR DOUB N N 7 FEV CAB CAA DOUB Y N 8 FEV CAR OAU SING N N 9 FEV CAR CAQ SING N N 10 FEV CAF CAO SING N N 11 FEV CAF CAA SING Y N 12 FEV NAP CAO DOUB N N 13 FEV NAP CAQ SING N N 14 FEV CAA CAI SING N N 15 FEV CAQ CAS DOUB N E 16 FEV CAI OAJ SING N N 17 FEV CAS CAV SING N N 18 FEV OAM PAK DOUB N N 19 FEV OAJ PAK SING N N 20 FEV CAV CAW SING N N 21 FEV PAK OAN SING N N 22 FEV PAK OAL SING N N 23 FEV OAL H1 SING N N 24 FEV OAN H2 SING N N 25 FEV CAI H3 SING N N 26 FEV CAI H4 SING N N 27 FEV CAB H5 SING N N 28 FEV CAH H6 SING N N 29 FEV CAH H7 SING N N 30 FEV CAH H8 SING N N 31 FEV OAG H9 SING N N 32 FEV CAO H10 SING N N 33 FEV OAU H11 SING N N 34 FEV CAS H12 SING N N 35 FEV CAV H13 SING N N 36 FEV CAV H14 SING N N 37 FEV CAW H15 SING N N 38 FEV CAW H16 SING N N 39 FEV CAW H17 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 FEV SMILES ACDLabs 12.01 "OP(O)(=O)OCc1cnc(c(c1[C@H]=N\C(=C\CC)C(O)=O)O)C" FEV InChI InChI 1.03 "InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+" FEV InChIKey InChI 1.03 GKBVRDDWDGNBFQ-VVUJNEFVSA-N FEV SMILES_CANONICAL CACTVS 3.385 "CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" FEV SMILES CACTVS 3.385 "CCC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" FEV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O" FEV SMILES "OpenEye OEToolkits" 2.0.6 "CCC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(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 FEV "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid" FEV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pent-2-enoic 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 FEV "Create component" 2018-03-27 RCSB FEV "Initial release" 2018-09-26 RCSB #