data_FOQ
# 
_chem_comp.id                                    FOQ 
_chem_comp.name                                  "[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N2 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-26 
_chem_comp.pdbx_modified_date                    2013-02-01 
_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                        274.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FOQ 
_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        4GAE 
_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 
FOQ CH3 CH3 C 0 1 N N N 10.126 -15.734 17.517 4.910  -0.075 0.937  CH3 FOQ 1  
FOQ O2  O2  O 0 1 N N N 9.136  -14.897 13.999 3.843  0.866  -1.487 O2  FOQ 2  
FOQ N1  N1  N 0 1 N N N 9.773  -15.533 15.074 3.003  0.116  -0.628 N1  FOQ 3  
FOQ C1  C1  C 0 1 N N N 9.517  -15.120 16.282 3.481  -0.350 0.543  C1  FOQ 4  
FOQ O1  O1  O 0 1 N N N 8.735  -14.190 16.401 2.762  -0.992 1.279  O1  FOQ 5  
FOQ C2  C2  C 0 1 N N N 10.690 -16.658 14.798 1.615  -0.152 -1.011 C2  FOQ 6  
FOQ C3  C3  C 0 1 N N N 11.687 -16.124 13.712 0.679  0.741  -0.194 C3  FOQ 7  
FOQ C4  C4  C 0 1 N N S 12.604 -15.014 14.218 -0.759 0.555  -0.682 C4  FOQ 8  
FOQ PA1 PA1 P 0 1 N N N 13.712 -14.467 12.996 -1.851 1.733  0.179  PA1 FOQ 9  
FOQ OP1 OP1 O 0 1 N N N 14.415 -13.279 13.554 -1.403 3.238  -0.176 OP1 FOQ 10 
FOQ OP2 OP2 O 0 1 N N N 12.843 -14.120 11.814 -3.249 1.519  -0.257 OP2 FOQ 11 
FOQ OP3 OP3 O 0 1 N N N 14.623 -15.634 12.738 -1.743 1.502  1.769  OP3 FOQ 12 
FOQ CG  CG  C 0 1 Y N N 13.389 -15.461 15.496 -1.210 -0.853 -0.391 CG  FOQ 13 
FOQ CD1 CD1 C 0 1 Y N N 14.111 -16.687 15.549 -1.885 -1.595 -1.348 CD1 FOQ 14 
FOQ CD2 CD2 C 0 1 Y N N 13.379 -14.626 16.645 -0.954 -1.440 0.839  CD2 FOQ 15 
FOQ CE1 CE1 C 0 1 Y N N 14.781 -17.026 16.731 -2.283 -2.883 -1.045 CE1 FOQ 16 
FOQ CE2 CE2 C 0 1 Y N N 14.073 -15.033 17.792 -1.383 -2.733 1.070  CE2 FOQ 17 
FOQ NZ  NZ  N 0 1 Y N N 14.741 -16.202 17.800 -2.028 -3.407 0.138  NZ  FOQ 18 
FOQ H1  H1  H 0 1 N N N 9.748  -15.215 18.410 4.958  0.859  1.499  H1  FOQ 19 
FOQ H2  H2  H 0 1 N N N 9.854  -16.799 17.569 5.280  -0.891 1.557  H2  FOQ 20 
FOQ H3  H3  H 0 1 N N N 11.221 -15.637 17.473 5.524  0.009  0.041  H3  FOQ 21 
FOQ H4  H4  H 0 1 N N N 8.572  -14.207 14.328 3.412  1.157  -2.302 H4  FOQ 22 
FOQ H5  H5  H 0 1 N N N 10.132 -17.525 14.415 1.484  0.060  -2.072 H5  FOQ 23 
FOQ H6  H6  H 0 1 N N N 11.233 -16.945 15.711 1.380  -1.198 -0.817 H6  FOQ 24 
FOQ H7  H7  H 0 1 N N N 11.103 -15.734 12.865 0.743  0.468  0.859  H7  FOQ 25 
FOQ H8  H8  H 0 1 N N N 12.312 -16.963 13.371 0.972  1.784  -0.317 H8  FOQ 26 
FOQ H9  H9  H 0 1 N N N 11.986 -14.144 14.484 -0.804 0.736  -1.756 H9  FOQ 27 
FOQ H10 H10 H 0 1 N N N 14.181 -12.507 13.052 -0.523 3.474  0.150  H10 FOQ 28 
FOQ H11 H11 H 0 1 N N N 14.486 -15.954 11.854 -2.299 2.095  2.291  H11 FOQ 29 
FOQ H12 H12 H 0 1 N N N 14.141 -17.344 14.692 -2.097 -1.171 -2.319 H12 FOQ 30 
FOQ H13 H13 H 0 1 N N N 12.843 -13.689 16.635 -0.426 -0.893 1.607  H13 FOQ 31 
FOQ H14 H14 H 0 1 N N N 15.333 -17.952 16.788 -2.809 -3.467 -1.785 H14 FOQ 32 
FOQ H15 H15 H 0 1 N N N 14.072 -14.407 18.672 -1.187 -3.198 2.026  H15 FOQ 33 
# 
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 
FOQ OP2 PA1 DOUB N N 1  
FOQ OP3 PA1 SING N N 2  
FOQ PA1 OP1 SING N N 3  
FOQ PA1 C4  SING N N 4  
FOQ C3  C4  SING N N 5  
FOQ C3  C2  SING N N 6  
FOQ O2  N1  SING N N 7  
FOQ C4  CG  SING N N 8  
FOQ C2  N1  SING N N 9  
FOQ N1  C1  SING N N 10 
FOQ CG  CD1 DOUB Y N 11 
FOQ CG  CD2 SING Y N 12 
FOQ CD1 CE1 SING Y N 13 
FOQ C1  O1  DOUB N N 14 
FOQ C1  CH3 SING N N 15 
FOQ CD2 CE2 DOUB Y N 16 
FOQ CE1 NZ  DOUB Y N 17 
FOQ CE2 NZ  SING Y N 18 
FOQ CH3 H1  SING N N 19 
FOQ CH3 H2  SING N N 20 
FOQ CH3 H3  SING N N 21 
FOQ O2  H4  SING N N 22 
FOQ C2  H5  SING N N 23 
FOQ C2  H6  SING N N 24 
FOQ C3  H7  SING N N 25 
FOQ C3  H8  SING N N 26 
FOQ C4  H9  SING N N 27 
FOQ OP1 H10 SING N N 28 
FOQ OP3 H11 SING N N 29 
FOQ CD1 H12 SING N N 30 
FOQ CD2 H13 SING N N 31 
FOQ CE1 H14 SING N N 32 
FOQ CE2 H15 SING N N 33 
# 
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 
FOQ SMILES           ACDLabs              12.01 "O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C"                                                                                        
FOQ InChI            InChI                1.03  "InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m0/s1" 
FOQ InChIKey         InChI                1.03  AMWIPWYKSYZXGB-JTQLQIEISA-N                                                                                               
FOQ SMILES_CANONICAL CACTVS               3.370 "CC(=O)N(O)CC[C@@H](c1ccncc1)[P](O)(O)=O"                                                                                 
FOQ SMILES           CACTVS               3.370 "CC(=O)N(O)CC[CH](c1ccncc1)[P](O)(O)=O"                                                                                   
FOQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N(CC[C@@H](c1ccncc1)P(=O)(O)O)O"                                                                                   
FOQ SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)N(CCC(c1ccncc1)P(=O)(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 
FOQ "SYSTEMATIC NAME" ACDLabs              12.01 "[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid"   
FOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-3-[ethanoyl(oxidanyl)amino]-1-pyridin-4-yl-propyl]phosphonic 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 
FOQ "Create component" 2012-07-26 RCSB 
FOQ "Initial release"  2013-02-01 RCSB 
# 
