data_HEY # _chem_comp.id HEY _chem_comp.name "(2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O10 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 426.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HEY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code 1V7C _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 HEY N1 N1 N 0 1 Y N N 27.843 23.591 41.805 ? ? ? N1 HEY 1 HEY C2 C2 C 0 1 Y N N 28.922 23.054 42.548 ? ? ? C2 HEY 2 HEY C2A C2A C 0 1 N N N 29.939 24.056 43.101 ? ? ? C2A HEY 3 HEY C3 C3 C 0 1 Y N N 29.023 21.626 42.750 ? ? ? C3 HEY 4 HEY O3 O3 O 0 1 N N N 30.037 21.092 43.454 ? ? ? O3 HEY 5 HEY C4 C4 C 0 1 Y N N 28.026 20.790 42.189 ? ? ? C4 HEY 6 HEY C4A C4A C 0 1 N N N 28.090 19.268 42.372 ? ? ? C4A HEY 7 HEY C5 C5 C 0 1 Y N N 26.926 21.399 41.430 ? ? ? C5 HEY 8 HEY C6 C6 C 0 1 Y N N 26.869 22.781 41.262 ? ? ? C6 HEY 9 HEY C5A C5A C 0 1 N N N 25.777 20.629 40.776 ? ? ? C5A HEY 10 HEY OP4 OP4 O 0 1 N N N 24.890 20.277 41.841 ? ? ? OP4 HEY 11 HEY P P P 0 1 N N N 23.955 19.008 41.810 ? ? ? P HEY 12 HEY OP1 OP1 O 0 1 N N N 24.797 17.791 41.826 ? ? ? OP1 HEY 13 HEY OP2 OP2 O 0 1 N N N 23.070 19.062 40.417 ? ? ? OP2 HEY 14 HEY OP3 OP3 O 0 1 N N N 22.949 19.134 42.875 ? ? ? OP3 HEY 15 HEY N4A N4A N 0 1 N N N 28.432 18.490 43.492 ? ? ? N4A HEY 16 HEY CAI CAI C 0 1 N N N 28.756 17.300 43.810 ? ? ? CAI HEY 17 HEY CBC CBC C 0 1 N N N 29.996 17.172 44.733 ? ? ? CBC HEY 18 HEY O2B O2B O 0 1 N N N 30.399 16.028 44.965 ? ? ? O2B HEY 19 HEY O3B O3B O 0 1 N N N 30.585 18.168 45.133 ? ? ? O3B HEY 20 HEY CBI CBI C 0 1 N N N 27.963 16.261 43.293 ? ? ? CBI HEY 21 HEY CGI CGI C 0 1 N N N 27.993 14.723 43.423 ? ? ? CGI HEY 22 HEY CEI CEI C 0 1 N N N 27.781 14.276 44.878 ? ? ? CEI HEY 23 HEY PG PG P 0 1 N N N 26.122 14.592 45.555 ? ? ? PG HEY 24 HEY OG1 OG1 O 0 1 N N N 25.818 13.593 46.648 ? ? ? OG1 HEY 25 HEY OG2 OG2 O 0 1 N N N 26.159 15.993 46.101 ? ? ? OG2 HEY 26 HEY OG3 OG3 O 0 1 N N N 25.123 14.389 44.475 ? ? ? OG3 HEY 27 HEY H2A1 1H2A H 0 0 N N N 30.788 23.633 43.686 ? ? ? H2A1 HEY 28 HEY H2A2 2H2A H 0 0 N N N 30.333 24.686 42.270 ? ? ? H2A2 HEY 29 HEY H2A3 3H2A H 0 0 N N N 29.412 24.827 43.709 ? ? ? H2A3 HEY 30 HEY HO3 HO3 H 0 1 N N N 30.103 20.153 43.586 ? ? ? HO3 HEY 31 HEY H4A1 1H4A H 0 0 N N N 27.081 18.902 42.068 ? ? ? H4A1 HEY 32 HEY H4A2 2H4A H 0 0 N N N 28.767 18.912 41.560 ? ? ? H4A2 HEY 33 HEY H6 H6 H 0 1 N N N 26.043 23.239 40.692 ? ? ? H6 HEY 34 HEY H5A1 1H5A H 0 0 N N N 25.280 21.186 39.947 ? ? ? H5A1 HEY 35 HEY H5A2 2H5A H 0 0 N N N 26.112 19.756 40.167 ? ? ? H5A2 HEY 36 HEY HP2 HP2 H 0 1 N N N 22.506 18.297 40.398 ? ? ? HP2 HEY 37 HEY HP3 HP3 H 0 1 N N N 22.385 18.369 42.856 ? ? ? HP3 HEY 38 HEY H4A H4A H 0 1 N N N 27.634 18.655 44.106 ? ? ? H4A HEY 39 HEY H2B H2B H 0 1 N N N 31.158 15.949 45.530 ? ? ? H2B HEY 40 HEY HBI HBI H 0 1 N N N 27.180 16.735 42.677 ? ? ? HBI HEY 41 HEY HGI1 1HGI H 0 0 N N N 27.257 14.241 42.737 ? ? ? HGI1 HEY 42 HEY HGI2 2HGI H 0 0 N N N 28.931 14.296 42.997 ? ? ? HGI2 HEY 43 HEY HEI1 1HEI H 0 0 N N N 28.040 13.197 44.988 ? ? ? HEI1 HEY 44 HEY HEI2 2HEI H 0 0 N N N 28.556 14.733 45.535 ? ? ? HEI2 HEY 45 HEY HG2 HG2 H 0 1 N N N 25.292 16.158 46.454 ? ? ? HG2 HEY 46 HEY HG3 HG3 H 0 1 N N N 24.256 14.554 44.828 ? ? ? HG3 HEY 47 # # 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 HEY N1 C2 DOUB Y N 1 HEY N1 C6 SING Y N 2 HEY C2 C2A SING N N 3 HEY C2 C3 SING Y N 4 HEY C2A H2A1 SING N N 5 HEY C2A H2A2 SING N N 6 HEY C2A H2A3 SING N N 7 HEY C3 O3 SING N N 8 HEY C3 C4 DOUB Y N 9 HEY O3 HO3 SING N N 10 HEY C4 C4A SING N N 11 HEY C4 C5 SING Y N 12 HEY C4A N4A SING N N 13 HEY C4A H4A1 SING N N 14 HEY C4A H4A2 SING N N 15 HEY C5 C6 DOUB Y N 16 HEY C5 C5A SING N N 17 HEY C6 H6 SING N N 18 HEY C5A OP4 SING N N 19 HEY C5A H5A1 SING N N 20 HEY C5A H5A2 SING N N 21 HEY OP4 P SING N N 22 HEY P OP1 DOUB N N 23 HEY P OP2 SING N N 24 HEY P OP3 SING N N 25 HEY OP2 HP2 SING N N 26 HEY OP3 HP3 SING N N 27 HEY N4A CAI SING N N 28 HEY N4A H4A SING N N 29 HEY CAI CBC SING N N 30 HEY CAI CBI DOUB N E 31 HEY CBC O2B SING N N 32 HEY CBC O3B DOUB N N 33 HEY O2B H2B SING N N 34 HEY CBI CGI SING N N 35 HEY CBI HBI SING N N 36 HEY CGI CEI SING N N 37 HEY CGI HGI1 SING N N 38 HEY CGI HGI2 SING N N 39 HEY CEI PG SING N N 40 HEY CEI HEI1 SING N N 41 HEY CEI HEI2 SING N N 42 HEY PG OG1 DOUB N N 43 HEY PG OG2 SING N N 44 HEY PG OG3 SING N N 45 HEY OG2 HG2 SING N N 46 HEY OG3 HG3 SING N N 47 # # 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 HEY SMILES ACDLabs 10.04 "O=P(O)(O)CC/C=C(\C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O" HEY SMILES_CANONICAL CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CN\C(=C\CC[P](O)(O)=O)C(O)=O)c1O" HEY SMILES CACTVS 3.341 "Cc1ncc(CO[P](O)(O)=O)c(CNC(=CCC[P](O)(O)=O)C(O)=O)c1O" HEY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CN/C(=C/CCP(=O)(O)O)/C(=O)O)O" HEY SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCCP(=O)(O)O)C(=O)O)O" HEY InChI InChI 1.03 "InChI=1S/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+" HEY InChIKey InChI 1.03 TVSPSLFYIKMGSC-QDEBKDIKSA-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 HEY "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid" HEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5-phosphono-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 HEY "Create component" 2003-12-10 RCSB HEY "Modify descriptor" 2011-06-04 RCSB ##