data_TX4
# 
_chem_comp.id                                    TX4 
_chem_comp.name                                  "L-THREONOHYDROXAMATE 4-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H12 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        233.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TX4 
_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        1Q6L 
_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 
TX4 O7  O7  O 0 1 N N N 63.953 23.527 24.915 -3.189 1.569  -0.481 O7  TX4 1  
TX4 P   P   P 0 1 N N N 65.228 23.280 24.121 -3.172 0.140  -0.096 P   TX4 2  
TX4 O5  O5  O 0 1 N N N 65.355 24.282 23.008 -4.420 -0.614 -0.777 O5  TX4 3  
TX4 O6  O6  O 0 1 N N N 66.445 23.051 25.010 -3.277 0.015  1.506  O6  TX4 4  
TX4 O4  O4  O 0 1 N N N 64.927 21.919 23.279 -1.798 -0.534 -0.597 O4  TX4 5  
TX4 C4  C4  C 0 1 N N N 64.824 20.685 23.964 -0.732 0.249  -0.056 C4  TX4 6  
TX4 C3  C3  C 0 1 N N S 63.345 20.318 24.024 0.609  -0.342 -0.498 C3  TX4 7  
TX4 O3  O3  O 0 1 N N N 63.244 19.033 24.692 0.767  -1.643 0.073  O3  TX4 8  
TX4 C2  C2  C 0 1 N N R 62.707 20.345 22.618 1.746  0.565  -0.024 C2  TX4 9  
TX4 O2  O2  O 0 1 N N N 63.311 19.427 21.692 1.645  0.757  1.389  O2  TX4 10 
TX4 C1  C1  C 0 1 N N S 61.268 19.964 22.717 3.090  -0.087 -0.355 C1  TX4 11 
TX4 O1  O1  O 0 1 N N N 60.945 18.693 22.529 3.182  -1.351 0.305  O1  TX4 12 
TX4 N   N   N 0 1 N N N 60.398 20.832 22.918 4.182  0.784  0.100  N   TX4 13 
TX4 ON  ON  O 0 1 N N N 59.086 20.307 22.985 5.309  0.552  -0.804 ON  TX4 14 
TX4 HO5 HO5 H 0 1 N N N 66.150 24.127 22.512 -5.220 -0.181 -0.451 HO5 TX4 15 
TX4 HO6 HO6 H 0 1 N N N 67.240 22.896 24.514 -3.263 -0.929 1.714  HO6 TX4 16 
TX4 H41 1H4 H 0 1 N N N 65.453 19.882 23.512 -0.792 0.241  1.032  H41 TX4 17 
TX4 H42 2H4 H 0 1 N N N 65.309 20.702 24.967 -0.814 1.274  -0.418 H42 TX4 18 
TX4 H3  H3  H 0 1 N N N 62.762 21.067 24.609 0.633  -0.417 -1.585 H3  TX4 19 
TX4 HO3 HO3 H 0 1 N N N 62.322 18.804 24.729 0.740  -1.532 1.033  HO3 TX4 20 
TX4 H2  H2  H 0 1 N N N 62.856 21.383 22.239 1.676  1.529  -0.527 H2  TX4 21 
TX4 HO2 HO2 H 0 1 N N N 62.918 19.443 20.827 1.712  -0.118 1.795  HO2 TX4 22 
TX4 H1  H1  H 0 1 N N N 60.796 20.112 23.716 3.167  -0.233 -1.432 H1  TX4 23 
TX4 HO1 HO1 H 0 1 N N N 60.028 18.450 22.592 3.109  -1.177 1.254  HO1 TX4 24 
TX4 HN  HN  H 0 1 N N N 60.456 21.571 22.218 4.464  0.445  1.008  HN  TX4 25 
TX4 HON HON H 0 1 N N N 58.422 20.969 23.138 6.029  1.125  -0.505 HON TX4 26 
# 
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 
TX4 O7 P   DOUB N N 1  
TX4 P  O5  SING N N 2  
TX4 P  O6  SING N N 3  
TX4 P  O4  SING N N 4  
TX4 O5 HO5 SING N N 5  
TX4 O6 HO6 SING N N 6  
TX4 O4 C4  SING N N 7  
TX4 C4 C3  SING N N 8  
TX4 C4 H41 SING N N 9  
TX4 C4 H42 SING N N 10 
TX4 C3 O3  SING N N 11 
TX4 C3 C2  SING N N 12 
TX4 C3 H3  SING N N 13 
TX4 O3 HO3 SING N N 14 
TX4 C2 O2  SING N N 15 
TX4 C2 C1  SING N N 16 
TX4 C2 H2  SING N N 17 
TX4 O2 HO2 SING N N 18 
TX4 C1 O1  SING N N 19 
TX4 C1 N   SING N N 20 
TX4 C1 H1  SING N N 21 
TX4 O1 HO1 SING N N 22 
TX4 N  ON  SING N N 23 
TX4 N  HN  SING N N 24 
TX4 ON HON SING N N 25 
# 
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 
TX4 SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)NO                                                                             
TX4 InChI            InChI                1.02b InChI=1/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m0/s1/f/h10-11H 
TX4 InChIKey         InChI                1.02b CSVKNYIFCYRDJM-AAOIIKRHDO                                                                             
TX4 SMILES_CANONICAL CACTVS               3.341 ON[C@@H](O)[C@H](O)[C@@H](O)CO[P](O)(O)=O                                                             
TX4 SMILES           CACTVS               3.341 ON[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O                                                                  
TX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]([C@H](C(NO)O)O)O)OP(=O)(O)O                                                                  
TX4 SMILES           "OpenEye OEToolkits" 1.5.0 C(C(C(C(NO)O)O)O)OP(=O)(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 
TX4 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3R,4S)-2,3,4-trihydroxy-4-(hydroxyamino)butyl dihydrogen phosphate" 
TX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3R)-2,3,4-trihydroxy-4-(hydroxyamino)butyl] dihydrogen phosphate"  
# 
