data_PFM # _chem_comp.id PFM _chem_comp.name "1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-PYRIDOXAL-5-OXO-6-HEPTENATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 374.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2OAT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 PFM N N N 0 1 N N N 17.300 6.885 -5.244 -1.305 1.192 -4.312 N PFM 1 PFM CA CA C 0 1 N N S 17.291 7.972 -4.250 -0.237 0.764 -5.226 CA PFM 2 PFM C C C 0 1 N N N 17.420 9.397 -4.767 -0.842 0.311 -6.530 C PFM 3 PFM OA OA O 0 1 N N N 16.813 10.264 -4.077 -1.949 -0.173 -6.546 OA PFM 4 PFM OB OB O 0 1 N N N 18.098 9.768 -5.758 -0.152 0.448 -7.673 OB PFM 5 PFM CB CB C 0 1 N N N 18.415 7.727 -3.229 0.539 -0.393 -4.595 CB PFM 6 PFM CG CG C 0 1 N N N 18.125 8.428 -1.903 1.144 0.059 -3.291 CG PFM 7 PFM CD CD C 0 1 N N N 18.690 7.614 -0.721 0.899 -0.623 -2.168 CD PFM 8 PFM OE OE O 0 1 N N N 19.038 6.318 -1.089 0.195 -1.784 -2.218 OE PFM 9 PFM C4B C4B C 0 1 N N N 18.925 8.153 0.474 1.391 -0.117 -0.879 C4B PFM 10 PFM C4A C4A C 0 1 N N N 18.039 8.872 1.190 1.144 -0.804 0.250 C4A PFM 11 PFM C4 C4 C 0 1 Y N N 18.220 9.457 2.377 1.637 -0.298 1.541 C4 PFM 12 PFM C3 C3 C 0 1 Y N N 19.253 9.160 3.258 3.012 -0.101 1.765 C3 PFM 13 PFM O3 O3 O 0 1 N N N 20.256 8.299 2.855 3.917 -0.380 0.791 O3 PFM 14 PFM C2 C2 C 0 1 Y N N 19.319 9.749 4.490 3.427 0.372 2.998 C2 PFM 15 PFM C2A C2A C 0 1 N N N 20.462 9.470 5.488 4.897 0.583 3.257 C2A PFM 16 PFM N1 N1 N 0 1 Y N N 18.357 10.654 4.892 2.552 0.645 3.947 N1 PFM 17 PFM C6 C6 C 0 1 Y N N 17.330 10.972 4.018 1.255 0.479 3.775 C6 PFM 18 PFM C5 C5 C 0 1 Y N N 17.262 10.399 2.779 0.750 0.007 2.582 C5 PFM 19 PFM C5A C5A C 0 1 N N N 16.173 10.843 1.783 -0.734 -0.177 2.400 C5A PFM 20 PFM P P P 0 1 N N N 13.998 9.975 0.555 -2.985 -0.018 3.335 P PFM 21 PFM OP1 OP1 O 0 1 N N N 13.609 11.433 0.445 -3.236 -1.441 3.018 OP1 PFM 22 PFM OP2 OP2 O 0 1 N N N 14.690 9.483 -0.711 -3.813 0.392 4.653 OP2 PFM 23 PFM OP3 OP3 O 0 1 N N N 12.904 9.044 1.023 -3.455 0.898 2.098 OP3 PFM 24 PFM OP4 OP4 O 0 1 N N N 15.105 9.891 1.752 -1.412 0.203 3.599 OP4 PFM 25 PFM HN1 1HN H 0 1 N N N 17.213 5.929 -4.897 -0.867 1.385 -3.424 HN1 PFM 26 PFM HN2 2HN H 0 1 N N N 18.139 6.960 -5.819 -1.904 0.392 -4.172 HN2 PFM 27 PFM HA HA H 0 1 N N N 16.266 7.922 -3.812 0.439 1.599 -5.409 HA PFM 28 PFM HOB HOB H 0 1 N N N 18.178 10.657 -6.080 -0.541 0.157 -8.509 HOB PFM 29 PFM HB1 1HB H 0 1 N N N 18.604 6.637 -3.082 1.332 -0.710 -5.273 HB1 PFM 30 PFM HB2 2HB H 0 1 N N N 19.409 8.021 -3.637 -0.137 -1.227 -4.411 HB2 PFM 31 PFM HG HG H 0 1 N N N 17.584 9.385 -1.812 1.776 0.935 -3.264 HG PFM 32 PFM HOE HOE H 0 1 N N N 19.386 5.816 -0.361 0.828 -2.486 -2.422 HOE PFM 33 PFM H4B H4B H 0 1 N N N 19.928 7.991 0.902 1.950 0.805 -0.839 H4B PFM 34 PFM H4A H4A H 0 1 N N N 17.036 8.997 0.747 0.585 -1.727 0.210 H4A PFM 35 PFM HO3 HO3 H 0 1 N N N 20.962 8.096 3.457 4.030 0.429 0.274 HO3 PFM 36 PFM H2A1 1H2A H 0 0 N N N 20.515 9.950 6.492 5.328 -0.329 3.668 H2A1 PFM 37 PFM H2A2 2H2A H 0 0 N N N 20.511 8.366 5.640 5.398 0.833 2.322 H2A2 PFM 38 PFM H2A3 3H2A H 0 0 N N N 21.423 9.680 4.963 5.026 1.398 3.968 H2A3 PFM 39 PFM H6 H6 H 0 1 N N N 16.551 11.695 4.314 0.577 0.717 4.582 H6 PFM 40 PFM H5A1 1H5A H 0 0 N N N 15.804 11.872 2.002 -1.079 0.445 1.575 H5A1 PFM 41 PFM H5A2 2H5A H 0 0 N N N 16.591 11.029 0.766 -0.946 -1.223 2.179 H5A2 PFM 42 PFM HOP2 2HOP H 0 0 N N N 14.934 8.567 -0.641 -4.748 0.245 4.452 HOP2 PFM 43 PFM HOP3 3HOP H 0 0 N N N 13.148 8.128 1.092 -3.274 1.815 2.344 HOP3 PFM 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 PFM N CA SING N N 1 PFM N HN1 SING N N 2 PFM N HN2 SING N N 3 PFM CA C SING N N 4 PFM CA CB SING N N 5 PFM CA HA SING N N 6 PFM C OA DOUB N N 7 PFM C OB SING N N 8 PFM OB HOB SING N N 9 PFM CB CG SING N N 10 PFM CB HB1 SING N N 11 PFM CB HB2 SING N N 12 PFM CG CD DOUB N Z 13 PFM CG HG SING N N 14 PFM CD OE SING N N 15 PFM CD C4B SING N N 16 PFM OE HOE SING N N 17 PFM C4B C4A DOUB N E 18 PFM C4B H4B SING N N 19 PFM C4A C4 SING N N 20 PFM C4A H4A SING N N 21 PFM C4 C3 DOUB Y N 22 PFM C4 C5 SING Y N 23 PFM C3 O3 SING N N 24 PFM C3 C2 SING Y N 25 PFM O3 HO3 SING N N 26 PFM C2 C2A SING N N 27 PFM C2 N1 DOUB Y N 28 PFM C2A H2A1 SING N N 29 PFM C2A H2A2 SING N N 30 PFM C2A H2A3 SING N N 31 PFM N1 C6 SING Y N 32 PFM C6 C5 DOUB Y N 33 PFM C6 H6 SING N N 34 PFM C5 C5A SING N N 35 PFM C5A OP4 SING N N 36 PFM C5A H5A1 SING N N 37 PFM C5A H5A2 SING N N 38 PFM P OP1 DOUB N N 39 PFM P OP2 SING N N 40 PFM P OP3 SING N N 41 PFM P OP4 SING N N 42 PFM OP2 HOP2 SING N N 43 PFM OP3 HOP3 SING N N 44 # # 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 PFM SMILES ACDLabs 10.04 "O=C(O)C(N)C/C=C(\O)/C=C/c1c(cnc(c1O)C)COP(=O)(O)O" PFM SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(O)=C/C[C@H](N)C(O)=O)c1O" PFM SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(C=CC(O)=CC[CH](N)C(O)=O)c1O" PFM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)\C=C\C(=C\C[C@@H](C(=O)O)N)\O)O" PFM SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=CCC(C(=O)O)N)O)O" PFM InChI InChI 1.03 "InChI=1S/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2-4,6,12,17-18H,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,10-3-/t12-/m0/s1" PFM InChIKey InChI 1.03 FKVMVCAAQIJMAO-UGEYCXAUSA-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 PFM "SYSTEMATIC NAME" ACDLabs 10.04 "(2S,4Z,6E)-2-amino-5-hydroxy-7-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hepta-4,6-dienoic acid" PFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]hepta-4,6-dienoic 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 PFM "Create component" 1999-07-08 EBI PFM "Modify descriptor" 2011-06-04 RCSB PFM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PFM _pdbx_chem_comp_synonyms.name PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##