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 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 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 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" 790 InChI InChI 1.03 "InChI=1S/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)" 790 InChIKey InChI 1.03 NSJSAHCLJYVEDM-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 790 "Create component" 2003-06-20 RCSB 790 "Modify descriptor" 2011-06-04 RCSB 790 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 790 _pdbx_chem_comp_synonyms.name RU79073 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##