data_3PB # _chem_comp.id 3PB _chem_comp.name "(3R)-3-(phosphonooxy)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H9 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-11 _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 184.084 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PB _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 3FG8 _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 3PB O2 O2 O 0 1 N N N 28.667 13.691 29.552 1.521 1.166 -0.618 O2 3PB 1 3PB C1 C1 C 0 1 N N N 29.896 13.501 29.526 2.317 0.474 -0.029 C1 3PB 2 3PB O1 O1 O 0 1 N N N 30.569 13.314 30.575 3.473 1.000 0.405 O1 3PB 3 3PB C2 C2 C 0 1 N N N 30.604 13.537 28.146 2.009 -0.980 0.223 C2 3PB 4 3PB C3 C3 C 0 1 N N R 30.944 14.954 27.670 0.576 -1.282 -0.218 C3 3PB 5 3PB C4 C4 C 0 1 N N N 31.791 15.734 28.668 0.310 -2.784 -0.098 C4 3PB 6 3PB O1P O1P O 0 1 N N N 31.701 14.830 26.413 -0.340 -0.568 0.616 O1P 3PB 7 3PB P P P 0 1 N N N 31.480 15.882 25.194 -1.576 0.283 0.034 P 3PB 8 3PB O4P O4P O 0 1 N N N 31.841 17.230 25.796 -1.015 1.533 -0.812 O4P 3PB 9 3PB O2P O2P O 0 1 N N N 32.407 15.325 24.129 -2.398 -0.579 -0.844 O2P 3PB 10 3PB O3P O3P O 0 1 N N N 30.029 15.767 24.797 -2.477 0.822 1.254 O3P 3PB 11 3PB HO1 HO1 H 0 1 N N N 29.994 13.345 31.330 3.624 1.938 0.223 HO1 3PB 12 3PB H2 H2 H 0 1 N N N 31.542 12.969 28.227 2.702 -1.602 -0.343 H2 3PB 13 3PB H2A H2A H 0 1 N N N 29.908 13.105 27.412 2.115 -1.194 1.287 H2A 3PB 14 3PB H3 H3 H 0 1 N N N 30.001 15.506 27.546 0.441 -0.970 -1.254 H3 3PB 15 3PB H4 H4 H 0 1 N N N 32.786 15.922 28.238 0.445 -3.095 0.938 H4 3PB 16 3PB H4A H4A H 0 1 N N N 31.302 16.693 28.893 -0.711 -2.999 -0.412 H4A 3PB 17 3PB H4B H4B H 0 1 N N N 31.897 15.150 29.594 1.008 -3.328 -0.734 H4B 3PB 18 3PB HO4P HO4P H 0 0 N N N 31.916 17.146 26.739 -0.436 2.120 -0.309 HO4P 3PB 19 3PB HO3P HO3P H 0 0 N N N 29.488 15.743 25.577 -3.242 1.345 0.977 HO3P 3PB 20 # 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 3PB C1 O2 DOUB N N 1 3PB C2 C1 SING N N 2 3PB C1 O1 SING N N 3 3PB O1 HO1 SING N N 4 3PB C3 C2 SING N N 5 3PB C2 H2 SING N N 6 3PB C2 H2A SING N N 7 3PB O1P C3 SING N N 8 3PB C3 C4 SING N N 9 3PB C3 H3 SING N N 10 3PB C4 H4 SING N N 11 3PB C4 H4A SING N N 12 3PB C4 H4B SING N N 13 3PB P O1P SING N N 14 3PB O2P P DOUB N N 15 3PB O3P P SING N N 16 3PB P O4P SING N N 17 3PB O4P HO4P SING N N 18 3PB O3P HO3P SING N N 19 # 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 3PB SMILES ACDLabs 10.04 "O=P(O)(O)OC(CC(=O)O)C" 3PB SMILES_CANONICAL CACTVS 3.341 "C[C@H](CC(O)=O)O[P](O)(O)=O" 3PB SMILES CACTVS 3.341 "C[CH](CC(O)=O)O[P](O)(O)=O" 3PB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CC(=O)O)OP(=O)(O)O" 3PB SMILES "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)O)OP(=O)(O)O" 3PB InChI InChI 1.03 "InChI=1S/C4H9O6P/c1-3(2-4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1" 3PB InChIKey InChI 1.03 CEWUUYVGYVJSGW-GSVOUGTGSA-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 3PB "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-3-(phosphonooxy)butanoic acid" 3PB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-phosphonooxybutanoic 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 3PB "Create component" 2008-12-11 RCSB 3PB "Modify descriptor" 2011-06-04 RCSB #