data_129 # _chem_comp.id 129 _chem_comp.name "[2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-24 _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 169.073 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 129 _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 1IF2 _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 129 P P P 0 1 N N N 7.698 -1.830 18.501 -0.094 0.025 -1.938 P 129 1 129 O1P O1P O 0 1 N N N 6.284 -1.303 18.801 -1.162 -0.985 -2.107 O1P 129 2 129 O2P O2P O 0 1 N N N 7.941 -3.109 19.316 -0.389 1.282 -2.901 O2P 129 3 129 O3P O3P O 0 1 N N N 8.732 -0.724 18.771 1.326 -0.624 -2.325 O3P 129 4 129 C4 C4 C 0 1 N N N 7.827 -2.265 16.759 -0.055 0.585 -0.204 C4 129 5 129 C3 C3 C 0 1 N N N 9.288 -2.181 16.266 0.224 -0.609 0.710 C3 129 6 129 N2 N2 N 0 1 N N N 9.191 -2.253 14.800 0.256 -0.159 2.104 N2 129 7 129 C1 C1 C 0 1 N N N 9.601 -1.361 13.937 -0.875 -0.152 2.836 C1 129 8 129 O1 O1 O 0 1 N N N 9.168 -1.351 12.808 -0.849 0.219 3.990 O1 129 9 129 O2 O2 O 0 1 N N N 8.236 -3.144 14.293 1.475 0.267 2.683 O2 129 10 129 HOP2 2HOP H 0 0 N N N 8.814 -3.434 19.130 -0.402 0.943 -3.807 HOP2 129 11 129 HOP3 3HOP H 0 0 N N N 9.605 -1.049 18.585 1.992 0.066 -2.202 HOP3 129 12 129 H41 1H4 H 0 1 N N N 7.382 -3.266 16.553 -1.017 1.025 0.057 H41 129 13 129 H42 2H4 H 0 1 N N N 7.146 -1.643 16.130 0.730 1.330 -0.080 H42 129 14 129 H31 1H3 H 0 1 N N N 9.843 -1.289 16.641 1.187 -1.049 0.448 H31 129 15 129 H32 2H3 H 0 1 N N N 9.963 -2.946 16.714 -0.561 -1.353 0.586 H32 129 16 129 H1 H1 H 0 1 N N N 10.345 -0.581 14.172 -1.805 -0.478 2.394 H1 129 17 129 HO2 HO2 H 0 1 N N N 8.173 -3.190 13.346 1.279 0.518 3.596 HO2 129 18 # 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 129 P O1P DOUB N N 1 129 P O2P SING N N 2 129 P O3P SING N N 3 129 P C4 SING N N 4 129 O2P HOP2 SING N N 5 129 O3P HOP3 SING N N 6 129 C4 C3 SING N N 7 129 C4 H41 SING N N 8 129 C4 H42 SING N N 9 129 C3 N2 SING N N 10 129 C3 H31 SING N N 11 129 C3 H32 SING N N 12 129 N2 C1 SING N N 13 129 N2 O2 SING N N 14 129 C1 O1 DOUB N N 15 129 C1 H1 SING N N 16 129 O2 HO2 SING N N 17 # 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 129 SMILES ACDLabs 10.04 "O=P(O)(O)CCN(O)C=O" 129 SMILES_CANONICAL CACTVS 3.341 "ON(CC[P](O)(O)=O)C=O" 129 SMILES CACTVS 3.341 "ON(CC[P](O)(O)=O)C=O" 129 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CP(=O)(O)O)N(C=O)O" 129 SMILES "OpenEye OEToolkits" 1.5.0 "C(CP(=O)(O)O)N(C=O)O" 129 InChI InChI 1.03 "InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)" 129 InChIKey InChI 1.03 NBAIGNUEKZLOMI-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 129 "SYSTEMATIC NAME" ACDLabs 10.04 "{2-[formyl(hydroxy)amino]ethyl}phosphonic acid" 129 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(hydroxy-methanoyl-amino)ethylphosphonic 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 129 "Create component" 2001-04-24 RCSB 129 "Modify descriptor" 2011-06-04 RCSB #