data_CYX # _chem_comp.id CYX _chem_comp.name "(3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-09-19 _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 164.096 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CYX _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 1ML3 _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 CYX C1 C1 C 0 1 N N N -4.307 -4.862 21.352 0.577 -0.162 -3.197 C1 CYX 1 CYX C2 C2 C 0 1 N N N -5.152 -5.738 22.316 -0.572 0.040 -2.317 C2 CYX 2 CYX O3 O3 O 0 1 N N N -3.182 -4.446 21.652 1.697 0.078 -2.798 O3 CYX 3 CYX C4 C4 C 0 1 N N N -5.418 -7.039 22.067 -1.804 -0.225 -2.756 C4 CYX 4 CYX C5 C5 C 0 1 N N N -5.712 -5.096 23.601 -0.366 0.549 -0.913 C5 CYX 5 CYX C6 C6 C 0 1 N N N -4.640 -4.294 24.402 -0.173 -0.634 0.035 C6 CYX 6 CYX P7 P7 P 0 1 N N N -4.958 -4.084 26.108 0.076 -0.018 1.732 P7 CYX 7 CYX O8 O8 O 0 1 N N N -4.451 -2.630 26.559 0.279 -1.265 2.731 O8 CYX 8 CYX O9 O9 O 0 1 N N N -4.168 -5.215 26.931 -1.213 0.830 2.190 O9 CYX 9 CYX O10 O10 O 0 1 N N N -6.535 -4.222 26.391 1.276 0.846 1.772 O10 CYX 10 CYX H11 1H1 H 0 1 N N N -4.531 -4.492 20.337 0.429 -0.527 -4.203 H11 CYX 11 CYX H41 1H4 H 0 1 N N N -5.017 -7.498 21.147 -1.952 -0.590 -3.762 H41 CYX 12 CYX H42 2H4 H 0 1 N N N -6.018 -7.661 22.751 -2.654 -0.075 -2.106 H42 CYX 13 CYX H51 1H5 H 0 1 N N N -6.597 -4.457 23.373 -1.239 1.124 -0.604 H51 CYX 14 CYX H52 2H5 H 0 1 N N N -6.200 -5.862 24.247 0.517 1.186 -0.884 H52 CYX 15 CYX H61 1H6 H 0 1 N N N -3.635 -4.756 24.258 0.699 -1.210 -0.274 H61 CYX 16 CYX H62 2H6 H 0 1 N N N -4.473 -3.301 23.922 -1.057 -1.272 0.006 H62 CYX 17 CYX H81 1H8 H 0 1 N N N -4.623 -2.515 27.486 0.407 -0.896 3.616 H81 CYX 18 CYX H91 1H9 H 0 1 N N N -4.340 -5.100 27.858 -1.971 0.231 2.150 H91 CYX 19 # 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 CYX C1 C2 SING N N 1 CYX C1 O3 DOUB N N 2 CYX C1 H11 SING N N 3 CYX C2 C4 DOUB N N 4 CYX C2 C5 SING N N 5 CYX C4 H41 SING N N 6 CYX C4 H42 SING N N 7 CYX C5 C6 SING N N 8 CYX C5 H51 SING N N 9 CYX C5 H52 SING N N 10 CYX C6 P7 SING N N 11 CYX C6 H61 SING N N 12 CYX C6 H62 SING N N 13 CYX P7 O8 SING N N 14 CYX P7 O9 SING N N 15 CYX P7 O10 DOUB N N 16 CYX O8 H81 SING N N 17 CYX O9 H91 SING N N 18 # 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 CYX SMILES ACDLabs 10.04 "O=C\C(=C)CCP(=O)(O)O" CYX SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)CCC(=C)C=O" CYX SMILES CACTVS 3.341 "O[P](O)(=O)CCC(=C)C=O" CYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=C(CCP(=O)(O)O)C=O" CYX SMILES "OpenEye OEToolkits" 1.5.0 "C=C(CCP(=O)(O)O)C=O" CYX InChI InChI 1.03 "InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)" CYX InChIKey InChI 1.03 UBLMBCUBDKMVMQ-UHFFFAOYSA-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 CYX "SYSTEMATIC NAME" ACDLabs 10.04 "(3-formylbut-3-en-1-yl)phosphonic acid" CYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-methanoylbut-3-enylphosphonic 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 CYX "Create component" 2002-09-19 RCSB CYX "Modify descriptor" 2011-06-04 RCSB #