data_Z3P # _chem_comp.id Z3P _chem_comp.name "3,3',3''-phosphoryltripropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2019-03-22 _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 266.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z3P _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 5JV9 _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 Z3P O01 O1 O 0 1 N N N -10.235 -35.492 7.195 3.894 1.576 1.469 O01 Z3P 1 Z3P C02 C1 C 0 1 N N N -10.645 -34.379 6.767 3.998 1.155 0.341 C02 Z3P 2 Z3P O03 O2 O 0 1 N N N -11.145 -33.538 7.560 5.213 0.989 -0.205 O03 Z3P 3 Z3P C04 C2 C 0 1 N N N -10.562 -34.049 5.281 2.763 0.811 -0.451 C04 Z3P 4 Z3P C05 C3 C 0 1 N N N -11.310 -32.757 4.992 1.520 1.084 0.398 C05 Z3P 5 Z3P P06 P1 P 0 1 N N N -11.258 -32.349 3.181 0.026 0.668 -0.560 P06 Z3P 6 Z3P O07 O3 O 0 1 N N N -9.840 -32.305 2.633 0.039 1.407 -1.842 O07 Z3P 7 Z3P C08 C4 C 0 1 N N N -12.123 -30.720 2.983 -0.002 -1.125 -0.893 C08 Z3P 8 Z3P C09 C5 C 0 1 N N N -11.566 -29.671 3.928 -0.054 -1.889 0.431 C09 Z3P 9 Z3P C10 C6 C 0 1 N N N -12.266 -28.321 3.758 -0.102 -3.369 0.156 C10 Z3P 10 Z3P O11 O4 O 0 1 N N N -11.865 -27.341 4.433 -0.096 -3.772 -0.984 O11 Z3P 11 Z3P O12 O5 O 0 1 N N N -13.228 -28.182 2.951 -0.152 -4.241 1.175 O12 Z3P 12 Z3P C13 C7 C 0 1 N N N -12.276 -33.605 2.245 -1.457 1.132 0.394 C13 Z3P 13 Z3P C14 C8 C 0 1 N N N -13.696 -33.688 2.806 -2.706 0.899 -0.459 C14 Z3P 14 Z3P C15 C9 C 0 1 N N N -14.575 -34.787 2.200 -3.932 1.268 0.335 C15 Z3P 15 Z3P O16 O6 O 0 1 N N N -14.054 -35.787 1.635 -3.819 1.676 1.467 O16 Z3P 16 Z3P O17 O7 O 0 1 N N N -15.838 -34.701 2.284 -5.150 1.144 -0.215 O17 Z3P 17 Z3P H1 H1 H 0 1 N N N -11.141 -33.892 8.441 5.975 1.220 0.343 H1 Z3P 18 Z3P H041 H2 H 0 0 N N N -9.507 -33.931 4.992 2.728 1.421 -1.353 H041 Z3P 19 Z3P H042 H3 H 0 0 N N N -11.012 -34.868 4.700 2.790 -0.243 -0.726 H042 Z3P 20 Z3P H051 H4 H 0 0 N N N -12.358 -32.870 5.305 1.555 0.474 1.301 H051 Z3P 21 Z3P H052 H5 H 0 0 N N N -10.845 -31.937 5.559 1.492 2.138 0.673 H052 Z3P 22 Z3P H081 H7 H 0 0 N N N -11.994 -30.372 1.948 -0.882 -1.370 -1.488 H081 Z3P 23 Z3P H082 H8 H 0 0 N N N -13.194 -30.857 3.194 0.897 -1.406 -1.440 H082 Z3P 24 Z3P H091 H9 H 0 0 N N N -11.705 -30.016 4.963 0.835 -1.658 1.019 H091 Z3P 25 Z3P H092 H10 H 0 0 N N N -10.493 -29.543 3.725 -0.944 -1.593 0.987 H092 Z3P 26 Z3P H3 H11 H 0 1 N N N -13.534 -27.283 2.974 -0.182 -5.181 0.949 H3 Z3P 27 Z3P H131 H12 H 0 0 N N N -12.324 -33.312 1.186 -1.514 0.522 1.296 H131 Z3P 28 Z3P H132 H13 H 0 0 N N N -11.797 -34.592 2.331 -1.397 2.184 0.670 H132 Z3P 29 Z3P H141 H14 H 0 0 N N N -13.624 -33.869 3.889 -2.654 1.516 -1.356 H141 Z3P 30 Z3P H142 H15 H 0 0 N N N -14.189 -32.721 2.628 -2.760 -0.152 -0.744 H142 Z3P 31 Z3P H4 H16 H 0 1 N N N -16.235 -35.462 1.877 -5.907 1.393 0.333 H4 Z3P 32 # # 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 Z3P O01 C02 DOUB N N 1 Z3P C02 O03 SING N N 2 Z3P C02 C04 SING N N 3 Z3P C04 C05 SING N N 4 Z3P C05 P06 SING N N 5 Z3P P06 O07 DOUB N N 6 Z3P P06 C08 SING N N 7 Z3P P06 C13 SING N N 8 Z3P C08 C09 SING N N 9 Z3P C09 C10 SING N N 10 Z3P C10 O11 DOUB N N 11 Z3P C10 O12 SING N N 12 Z3P C13 C14 SING N N 13 Z3P C14 C15 SING N N 14 Z3P C15 O16 DOUB N N 15 Z3P C15 O17 SING N N 16 Z3P O03 H1 SING N N 17 Z3P C04 H041 SING N N 18 Z3P C04 H042 SING N N 19 Z3P C05 H051 SING N N 20 Z3P C05 H052 SING N N 21 Z3P C08 H081 SING N N 22 Z3P C08 H082 SING N N 23 Z3P C09 H091 SING N N 24 Z3P C09 H092 SING N N 25 Z3P O12 H3 SING N N 26 Z3P C13 H131 SING N N 27 Z3P C13 H132 SING N N 28 Z3P C14 H141 SING N N 29 Z3P C14 H142 SING N N 30 Z3P O17 H4 SING N N 31 # # 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 Z3P SMILES ACDLabs 12.01 "O=C(O)CCP(=O)(CCC(=O)O)CCC(=O)O" Z3P InChI InChI 1.03 "InChI=1S/C9H15O7P/c10-7(11)1-4-17(16,5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)" Z3P InChIKey InChI 1.03 XJGZCDJZBUBTKW-UHFFFAOYSA-N Z3P SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O" Z3P SMILES CACTVS 3.385 "OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O" Z3P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C(CP(=O)(CCC(=O)O)CCC(=O)O)C(=O)O" Z3P SMILES "OpenEye OEToolkits" 2.0.4 "C(CP(=O)(CCC(=O)O)CCC(=O)O)C(=O)O" # # 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 Z3P "SYSTEMATIC NAME" ACDLabs 12.01 "3,3',3''-phosphoryltripropanoic acid" Z3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[bis(3-hydroxy-3-oxopropyl)phosphoryl]propanoic 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 Z3P "Create component" 2016-05-11 RCSB Z3P "Initial release" 2019-03-27 RCSB ##