data_772
# 
_chem_comp.id                                    772 
_chem_comp.name                                  "2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 N2 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU79072 
_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                        250.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     772 
_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        1O4H 
_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 
772 C1  C1  C 0 1 Y N N 16.711 31.961 19.477 -3.034 -0.145 0.555  C1  772 1  
772 C2  C2  C 0 1 Y N N 17.979 31.847 20.081 -2.951 0.203  -0.759 C2  772 2  
772 C3  C3  C 0 1 Y N N 18.893 30.894 19.610 -1.715 0.135  -1.421 C3  772 3  
772 C4  C4  C 0 1 Y N N 18.502 30.063 18.452 -0.563 -0.291 -0.712 C4  772 4  
772 C5  C5  C 0 1 Y N N 17.202 30.180 17.884 -0.689 -0.651 0.647  C5  772 5  
772 C6  C6  C 0 1 Y N N 16.298 31.135 18.400 -1.910 -0.571 1.256  C6  772 6  
772 C7  C7  C 0 1 Y N N 20.173 30.764 20.187 -1.593 0.490  -2.779 C7  772 7  
772 C8  C8  C 0 1 Y N N 21.067 29.865 19.574 -0.364 0.401  -3.361 C8  772 8  
772 C9  C9  C 0 1 Y N N 20.687 29.104 18.430 0.737  -0.034 -2.606 C9  772 9  
772 N10 N10 N 0 1 Y N N 19.415 29.174 17.886 0.612  -0.364 -1.334 N10 772 10 
772 O11 O11 O 0 1 N N N 16.833 29.238 16.945 0.396  -1.068 1.347  O11 772 11 
772 P12 P12 P 0 1 N N N 15.783 28.158 17.359 0.847  0.160  2.284  P12 772 12 
772 O13 O13 O 0 1 N N N 16.315 26.908 16.721 1.053  1.366  1.450  O13 772 13 
772 O14 O14 O 0 1 N N N 14.461 28.610 16.798 2.220  -0.213 3.036  O14 772 14 
772 C15 C15 C 0 1 N N N 21.679 28.205 17.909 2.023  -0.122 -3.230 C15 772 15 
772 N16 N16 N 0 1 N N N 22.430 27.547 17.545 3.043  -0.193 -3.724 N16 772 16 
772 O17 O17 O 0 1 N N N 15.659 27.996 18.841 -0.299 0.452  3.375  O17 772 17 
772 H1  H1  H 0 1 N N N 16.015 32.725 19.861 -3.987 -0.092 1.060  H1  772 18 
772 H2  H2  H 0 1 N N N 18.256 32.503 20.922 -3.832 0.531  -1.289 H2  772 19 
772 H6  H6  H 0 1 N N N 15.287 31.234 17.969 -2.003 -0.843 2.297  H6  772 20 
772 H7  H7  H 0 1 N N N 20.462 31.341 21.080 -2.452 0.823  -3.344 H7  772 21 
772 H8  H8  H 0 1 N N N 22.080 29.755 19.996 -0.237 0.665  -4.401 H8  772 22 
772 H14 H14 H 0 1 N N N 13.822 27.953 17.049 2.455  0.547  3.585  H14 772 23 
772 H17 H17 H 0 1 N N N 15.020 27.339 19.092 -0.402 -0.356 3.896  H17 772 24 
# 
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 
772 C1  C2  DOUB Y N 1  
772 C1  C6  SING Y N 2  
772 C1  H1  SING N N 3  
772 C2  C3  SING Y N 4  
772 C2  H2  SING N N 5  
772 C3  C4  SING Y N 6  
772 C3  C7  DOUB Y N 7  
772 C4  C5  SING Y N 8  
772 C4  N10 DOUB Y N 9  
772 C5  C6  DOUB Y N 10 
772 C5  O11 SING N N 11 
772 C6  H6  SING N N 12 
772 C7  C8  SING Y N 13 
772 C7  H7  SING N N 14 
772 C8  C9  DOUB Y N 15 
772 C8  H8  SING N N 16 
772 C9  N10 SING Y N 17 
772 C9  C15 SING N N 18 
772 O11 P12 SING N N 19 
772 P12 O13 DOUB N N 20 
772 P12 O14 SING N N 21 
772 P12 O17 SING N N 22 
772 O14 H14 SING N N 23 
772 C15 N16 TRIP N N 24 
772 O17 H17 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 
772 SMILES           ACDLabs              10.04 O=P(O)(O)Oc1cccc2ccc(C#N)nc12                                                                   
772 InChI            InChI                1.02b InChI=1/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)/f/h13-14H 
772 InChIKey         InChI                1.02b NQLPTOOPFMPCHQ-KGCNKATMCX                                                                       
772 SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N                                                                 
772 SMILES           CACTVS               3.341 O[P](O)(=O)Oc1cccc2ccc(nc12)C#N                                                                 
772 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N                                                                 
772 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#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 
772 "SYSTEMATIC NAME" ACDLabs              10.04 "2-cyanoquinolin-8-yl dihydrogen phosphate"   
772 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-cyanoquinolin-8-yl) dihydrogen phosphate" 
# 
