data_4TP # _chem_comp.id 4TP _chem_comp.name 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H10 N O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-06-27 _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 215.098 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TP _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 1PS6 _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 4TP N N N 0 1 N N N 8.410 -1.225 -3.822 1.229 1.292 2.052 N 4TP 1 4TP CA CA C 0 1 N N S 9.381 -2.104 -4.490 -0.106 0.688 2.148 CA 4TP 2 4TP CB CB C 0 1 N N S 8.663 -3.074 -5.448 -0.262 -0.379 1.064 CB 4TP 3 4TP OG1 OG1 O 0 1 N N N 7.265 -3.132 -5.151 0.731 -1.390 1.246 OG1 4TP 4 4TP CG2 CG2 C 0 1 N N N 9.281 -4.499 -5.368 -0.091 0.262 -0.313 CG2 4TP 5 4TP C C C 0 1 N N N 10.406 -1.309 -5.302 -0.275 0.056 3.506 C 4TP 6 4TP O O O 0 1 N N N 10.932 -1.786 -6.326 0.684 -0.387 4.089 O 4TP 7 4TP OXT OXT O 0 1 N N N 10.706 -0.170 -4.925 -1.493 -0.014 4.066 OXT 4TP 8 4TP OP4 OP4 O 0 1 N N N 8.587 -5.487 -6.314 -0.236 -0.735 -1.325 OP4 4TP 9 4TP P P P 0 1 N N N 9.053 -6.978 -6.423 -0.045 0.006 -2.741 P 4TP 10 4TP OP1 OP1 O 0 1 N N N 8.430 -7.501 -7.680 1.300 0.620 -2.798 OP1 4TP 11 4TP OP2 OP2 O 0 1 N N N 10.595 -7.087 -6.592 -0.197 -1.065 -3.933 OP2 4TP 12 4TP OP3 OP3 O 0 1 N N N 8.515 -7.844 -5.256 -1.165 1.151 -2.902 OP3 4TP 13 4TP H H H 0 1 N N N 8.885 -0.582 -3.187 1.894 0.546 2.186 H 4TP 14 4TP HN2 2HN H 0 1 N N N 7.681 -1.757 -3.346 1.336 1.609 1.100 HN2 4TP 15 4TP HA HA H 0 1 N N N 9.907 -2.666 -3.684 -0.864 1.459 2.010 HA 4TP 16 4TP HB HB H 0 1 N N N 8.797 -2.688 -6.485 -1.253 -0.827 1.136 HB 4TP 17 4TP HG1 HG1 H 0 1 N N N 6.822 -3.730 -5.741 1.590 -0.953 1.176 HG1 4TP 18 4TP HG21 1HG2 H 0 0 N N N 10.380 -4.472 -5.549 -0.849 1.033 -0.451 HG21 4TP 19 4TP HG22 2HG2 H 0 0 N N N 9.283 -4.878 -4.319 0.900 0.710 -0.384 HG22 4TP 20 4TP HXT HXT H 0 1 N N N 11.342 0.323 -5.429 -1.601 -0.420 4.937 HXT 4TP 21 4TP HOP2 2HOP H 0 0 N N N 10.877 -7.991 -6.658 -0.076 -0.580 -4.761 HOP2 4TP 22 4TP HOP3 3HOP H 0 0 N N N 8.797 -8.748 -5.322 -2.024 0.710 -2.860 HOP3 4TP 23 # 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 4TP N CA SING N N 1 4TP N H SING N N 2 4TP N HN2 SING N N 3 4TP CA CB SING N N 4 4TP CA C SING N N 5 4TP CA HA SING N N 6 4TP CB OG1 SING N N 7 4TP CB CG2 SING N N 8 4TP CB HB SING N N 9 4TP OG1 HG1 SING N N 10 4TP CG2 OP4 SING N N 11 4TP CG2 HG21 SING N N 12 4TP CG2 HG22 SING N N 13 4TP C O DOUB N N 14 4TP C OXT SING N N 15 4TP OXT HXT SING N N 16 4TP OP4 P SING N N 17 4TP P OP1 DOUB N N 18 4TP P OP2 SING N N 19 4TP P OP3 SING N N 20 4TP OP2 HOP2 SING N N 21 4TP OP3 HOP3 SING N N 22 # 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 4TP SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)C(C(=O)O)N" 4TP SMILES_CANONICAL CACTVS 3.341 "N[C@@H]([C@H](O)CO[P](O)(O)=O)C(O)=O" 4TP SMILES CACTVS 3.341 "N[CH]([CH](O)CO[P](O)(O)=O)C(O)=O" 4TP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H](C(=O)O)N)O)OP(=O)(O)O" 4TP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(=O)O)N)O)OP(=O)(O)O" 4TP InChI InChI 1.03 "InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1" 4TP InChIKey InChI 1.03 FKHAKIJOKDGEII-GBXIJSLDSA-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 4TP "SYSTEMATIC NAME" ACDLabs 10.04 "4-(phosphonooxy)-L-threonine" 4TP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-hydroxy-4-phosphonooxy-butanoic 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 4TP "Create component" 2003-06-27 RCSB 4TP "Modify descriptor" 2011-06-04 RCSB #