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 2020-06-17 _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 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" 772 InChI InChI 1.03 "InChI=1S/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)" 772 InChIKey InChI 1.03 NQLPTOOPFMPCHQ-UHFFFAOYSA-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 772 "Create component" 2003-06-20 RCSB 772 "Modify descriptor" 2011-06-04 RCSB 772 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 772 _pdbx_chem_comp_synonyms.name RU79072 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##