data_9ZV # _chem_comp.id 9ZV _chem_comp.name "3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-30 _chem_comp.pdbx_modified_date 2017-07-28 _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 360.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZV _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 5WBN _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 9ZV C13 C1 C 0 1 N N N -2.924 1.100 9.717 2.823 0.991 -1.375 C13 9ZV 1 9ZV N2 N1 N 0 1 N N N -1.240 1.997 8.293 0.491 0.642 -0.738 N2 9ZV 2 9ZV C17 C2 C 0 1 Y N N -3.341 3.560 13.225 5.826 0.773 1.655 C17 9ZV 3 9ZV C11 C3 C 0 1 N N N -3.515 2.714 7.786 1.820 -1.339 -0.895 C11 9ZV 4 9ZV C9 C4 C 0 1 Y N N 0.680 4.861 4.055 -3.899 -2.460 0.690 C9 9ZV 5 9ZV C8 C5 C 0 1 Y N N -0.155 5.495 3.156 -3.795 -3.829 0.792 C8 9ZV 6 9ZV N1 N2 N 0 1 N N N -3.089 3.410 6.717 0.772 -2.095 -0.553 N1 9ZV 7 9ZV O1 O1 O 0 1 N N N 4.477 3.979 7.076 -2.626 4.415 -0.287 O1 9ZV 8 9ZV O2 O2 O 0 1 N N N -4.720 2.687 8.110 2.903 -1.855 -1.127 O2 9ZV 9 9ZV C1 C6 C 0 1 N N N 2.934 2.216 7.653 -3.410 2.230 0.120 C1 9ZV 10 9ZV C2 C7 C 0 1 N N N 1.429 2.105 7.929 -1.967 1.848 -0.217 C2 9ZV 11 9ZV C3 C8 C 0 1 N N N 0.545 2.904 7.027 -1.807 0.353 -0.118 C3 9ZV 12 9ZV C4 C9 C 0 1 Y N N 0.148 4.179 5.149 -2.780 -1.706 0.329 C4 9ZV 13 9ZV C5 C10 C 0 1 Y N N -1.247 4.133 5.315 -1.556 -2.365 0.074 C5 9ZV 14 9ZV C6 C11 C 0 1 Y N N -2.082 4.746 4.374 -1.472 -3.751 0.184 C6 9ZV 15 9ZV C7 C12 C 0 1 Y N N -1.528 5.431 3.303 -2.590 -4.472 0.541 C7 9ZV 16 9ZV C10 C13 C 0 1 N N N -1.768 3.422 6.474 -0.399 -1.542 -0.303 C10 9ZV 17 9ZV C12 C14 C 0 1 N N N -2.507 1.954 8.556 1.658 0.116 -0.990 C12 9ZV 18 9ZV C14 C15 C 0 1 Y N N -3.065 1.962 10.952 3.883 0.914 -0.306 C14 9ZV 19 9ZV C19 C16 C 0 1 Y N N -4.313 2.149 11.549 3.866 1.806 0.749 C19 9ZV 20 9ZV C18 C17 C 0 1 Y N N -4.444 2.943 12.684 4.838 1.736 1.730 C18 9ZV 21 9ZV C16 C18 C 0 1 Y N N -2.099 3.381 12.649 5.847 -0.116 0.596 C16 9ZV 22 9ZV C15 C19 C 0 1 Y N N -1.960 2.590 11.516 4.875 -0.045 -0.384 C15 9ZV 23 9ZV N3 N3 N 0 1 N N N -0.819 2.812 7.287 -0.581 -0.188 -0.383 N3 9ZV 24 9ZV C C20 C 0 1 N N N 3.548 3.583 7.798 -3.570 3.725 0.021 C 9ZV 25 9ZV O O3 O 0 1 N N N 3.021 4.327 8.743 -4.760 4.291 0.275 O 9ZV 26 9ZV N N4 N 0 1 N N N 1.045 3.563 6.039 -2.840 -0.357 0.216 N 9ZV 27 9ZV H1 H1 H 0 1 N N N -3.888 0.621 9.492 3.238 0.648 -2.323 H1 9ZV 28 9ZV H2 H2 H 0 1 N N N -2.163 0.326 9.895 2.485 2.022 -1.478 H2 9ZV 29 9ZV H3 H3 H 0 1 N N N -3.446 4.184 14.100 6.586 0.718 2.421 H3 9ZV 30 9ZV H4 H4 H 0 1 N N N 1.750 4.894 3.910 -4.842 -1.972 0.888 H4 9ZV 31 9ZV H5 H5 H 0 1 N N N 0.269 6.046 2.330 -4.662 -4.410 1.072 H5 9ZV 32 9ZV H7 H7 H 0 1 N N N 3.109 1.879 6.621 -4.087 1.745 -0.583 H7 9ZV 33 9ZV H8 H8 H 0 1 N N N 3.452 1.542 8.351 -3.645 1.906 1.134 H8 9ZV 34 9ZV H9 H9 H 0 1 N N N 1.249 2.439 8.961 -1.732 2.172 -1.230 H9 9ZV 35 9ZV H10 H10 H 0 1 N N N 1.144 1.047 7.831 -1.289 2.333 0.486 H10 9ZV 36 9ZV H11 H11 H 0 1 N N N -3.155 4.686 4.482 -0.538 -4.257 -0.011 H11 9ZV 37 9ZV H12 H12 H 0 1 N N N -2.170 5.915 2.582 -2.529 -5.547 0.627 H12 9ZV 38 9ZV H13 H13 H 0 1 N N N -5.185 1.673 11.126 3.093 2.559 0.808 H13 9ZV 39 9ZV H14 H14 H 0 1 N N N -5.414 3.075 13.141 4.824 2.433 2.555 H14 9ZV 40 9ZV H15 H15 H 0 1 N N N -1.232 3.858 13.081 6.622 -0.865 0.535 H15 9ZV 41 9ZV H16 H16 H 0 1 N N N -0.985 2.462 11.069 4.888 -0.743 -1.209 H16 9ZV 42 9ZV H17 H17 H 0 1 N N N 3.459 5.170 8.765 -4.814 5.254 0.198 H17 9ZV 43 # 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 9ZV C8 C7 DOUB Y N 1 9ZV C8 C9 SING Y N 2 9ZV C7 C6 SING Y N 3 9ZV C9 C4 DOUB Y N 4 9ZV C6 C5 DOUB Y N 5 9ZV C4 C5 SING Y N 6 9ZV C4 N SING N N 7 9ZV C5 C10 SING N N 8 9ZV N C3 DOUB N N 9 9ZV C10 N1 DOUB N N 10 9ZV C10 N3 SING N N 11 9ZV N1 C11 SING N N 12 9ZV C3 N3 SING N N 13 9ZV C3 C2 SING N N 14 9ZV O1 C DOUB N N 15 9ZV N3 N2 SING N N 16 9ZV C1 C SING N N 17 9ZV C1 C2 SING N N 18 9ZV C11 O2 DOUB N N 19 9ZV C11 C12 SING N N 20 9ZV C O SING N N 21 9ZV N2 C12 DOUB N N 22 9ZV C12 C13 SING N N 23 9ZV C13 C14 SING N N 24 9ZV C14 C15 DOUB Y N 25 9ZV C14 C19 SING Y N 26 9ZV C15 C16 SING Y N 27 9ZV C19 C18 DOUB Y N 28 9ZV C16 C17 DOUB Y N 29 9ZV C18 C17 SING Y N 30 9ZV C13 H1 SING N N 31 9ZV C13 H2 SING N N 32 9ZV C17 H3 SING N N 33 9ZV C9 H4 SING N N 34 9ZV C8 H5 SING N N 35 9ZV C1 H7 SING N N 36 9ZV C1 H8 SING N N 37 9ZV C2 H9 SING N N 38 9ZV C2 H10 SING N N 39 9ZV C6 H11 SING N N 40 9ZV C7 H12 SING N N 41 9ZV C19 H13 SING N N 42 9ZV C18 H14 SING N N 43 9ZV C16 H15 SING N N 44 9ZV C15 H16 SING N N 45 9ZV O H17 SING N N 46 # 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 9ZV SMILES ACDLabs 12.01 "C(c1ccccc1)C3=NN4C(CCC(=O)O)=Nc2ccccc2C4=NC3=O" 9ZV InChI InChI 1.03 "InChI=1S/C20H16N4O3/c25-18(26)11-10-17-21-15-9-5-4-8-14(15)19-22-20(27)16(23-24(17)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,26)" 9ZV InChIKey InChI 1.03 RRZGYLKTEQRDCA-UHFFFAOYSA-N 9ZV SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4" 9ZV SMILES CACTVS 3.385 "OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4" 9ZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=O)O" 9ZV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=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 9ZV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid" 9ZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-oxidanylidene-3-(phenylmethyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic 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 9ZV "Create component" 2017-06-30 RCSB 9ZV "Initial release" 2017-08-02 RCSB #