data_790
# 
_chem_comp.id                                    790 
_chem_comp.name                                  "1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU79073 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                        229.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     790 
_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        1O4F 
_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 
790 C1   C1  C 0 1 N N N 18.809 26.086 20.103 -1.455 -0.611 -3.332 C1   790 1  
790 C2   C2  C 0 1 N N N 19.041 25.933 18.614 0.064  -0.495 -3.474 C2   790 2  
790 C3   C3  C 0 1 Y N N 18.652 27.138 17.755 0.663  -0.132 -2.137 C3   790 3  
790 C4   C4  C 0 1 Y N N 17.988 28.258 18.287 -0.109 0.293  -1.075 C4   790 4  
790 N5   N5  N 0 1 N N N 17.886 28.376 19.658 -1.497 0.423  -1.126 N5   790 5  
790 C6   C6  C 0 1 N N N 18.760 27.564 20.518 -1.933 0.592  -2.510 C6   790 6  
790 C13  C13 C 0 1 Y N N 19.041 27.171 16.412 2.040  -0.237 -1.996 C13  790 7  
790 C14  C14 C 0 1 Y N N 18.815 28.314 15.625 2.652  0.088  -0.803 C14  790 8  
790 C15  C15 C 0 1 Y N N 18.125 29.410 16.123 1.889  0.526  0.263  C15  790 9  
790 C16  C16 C 0 1 Y N N 17.627 29.322 17.422 0.518  0.632  0.131  C16  790 10 
790 O17  O17 O 0 1 N N N 16.750 30.289 17.871 -0.229 1.064  1.182  O17  790 11 
790 P18  P18 P 0 1 N N N 15.292 29.701 18.051 -0.330 -0.164 2.217  P18  790 12 
790 O19  O19 O 0 1 N N N 14.774 31.029 18.606 -1.326 0.227  3.420  O19  790 13 
790 O20  O20 O 0 1 N N N 15.054 28.625 19.113 -0.851 -1.358 1.515  O20  790 14 
790 O21  O21 O 0 1 N N N 14.602 29.302 16.793 1.129  -0.486 2.813  O21  790 15 
790 H11  1H1 H 0 1 N N N 17.893 25.540 20.431 -1.922 -0.595 -4.317 H11  790 16 
790 H12  2H1 H 0 1 N N N 19.568 25.521 20.693 -1.709 -1.536 -2.815 H12  790 17 
790 H21A 1H2 H 0 0 N N N 20.103 25.655 18.421 0.303  0.280  -4.203 H21A 790 18 
790 H22  2H2 H 0 1 N N N 18.525 25.017 18.240 0.472  -1.448 -3.809 H22  790 19 
790 HN5  HN5 H 0 1 N N N 16.916 28.210 19.928 -1.729 1.277  -0.642 HN5  790 20 
790 H61  1H6 H 0 1 N N N 18.469 27.666 21.589 -1.503 1.507  -2.918 H61  790 21 
790 H62  2H6 H 0 1 N N N 19.786 27.997 20.564 -3.021 0.650  -2.545 H62  790 22 
790 H13  H13 H 0 1 N N N 19.530 26.287 15.969 2.638  -0.578 -2.829 H13  790 23 
790 H14  H14 H 0 1 N N N 19.189 28.351 14.588 3.724  0.001  -0.703 H14  790 24 
790 H15  H15 H 0 1 N N N 17.978 30.315 15.510 2.364  0.786  1.197  H15  790 25 
790 H19  H19 H 0 1 N N N 13.898 30.676 18.714 -1.358 -0.533 4.016  H19  790 26 
790 H21  H21 H 0 1 N N N 13.726 28.949 16.901 1.432  0.314  3.261  H21  790 27 
# 
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 
790 C1  C2   SING N N 1  
790 C1  C6   SING N N 2  
790 C1  H11  SING N N 3  
790 C1  H12  SING N N 4  
790 C2  C3   SING N N 5  
790 C2  H21A SING N N 6  
790 C2  H22  SING N N 7  
790 C3  C4   SING Y N 8  
790 C3  C13  DOUB Y N 9  
790 C4  N5   SING N N 10 
790 C4  C16  DOUB Y N 11 
790 N5  C6   SING N N 12 
790 N5  HN5  SING N N 13 
790 C6  H61  SING N N 14 
790 C6  H62  SING N N 15 
790 C13 C14  SING Y N 16 
790 C13 H13  SING N N 17 
790 C14 C15  DOUB Y N 18 
790 C14 H14  SING N N 19 
790 C15 C16  SING Y N 20 
790 C15 H15  SING N N 21 
790 C16 O17  SING N N 22 
790 O17 P18  SING N N 23 
790 P18 O19  SING N N 24 
790 P18 O20  DOUB N N 25 
790 P18 O21  SING N N 26 
790 O19 H19  SING N N 27 
790 O21 H21  SING N N 28 
# 
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 
790 SMILES           ACDLabs              10.04 O=P(O)(O)Oc1cccc2c1NCCC2                                                                              
790 InChI            InChI                1.02b InChI=1/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)/f/h11-12H 
790 InChIKey         InChI                1.02b NSJSAHCLJYVEDM-WYCIUFAECL                                                                             
790 SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)Oc1cccc2CCCNc12                                                                            
790 SMILES           CACTVS               3.341 O[P](O)(=O)Oc1cccc2CCCNc12                                                                            
790 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)OP(=O)(O)O)NCCC2                                                                          
790 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(c(c1)OP(=O)(O)O)NCCC2                                                                          
# 
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 
790 "SYSTEMATIC NAME" ACDLabs              10.04 "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate" 
790 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate" 
# 
