data_6PT # _chem_comp.id 6PT _chem_comp.name "4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-18 _chem_comp.pdbx_modified_date 2016-12-16 _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 377.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PT _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 5K1I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6PT C18 C1 C 0 1 Y N N 15.197 2.895 64.128 3.533 -0.006 1.051 C18 6PT 1 6PT C9 C2 C 0 1 Y N N 7.317 4.626 69.382 -6.008 -1.690 1.109 C9 6PT 2 6PT C10 C3 C 0 1 Y N N 7.685 3.340 68.983 -6.054 -0.369 0.702 C10 6PT 3 6PT C11 C4 C 0 1 Y N N 9.015 2.935 69.042 -4.888 0.300 0.388 C11 6PT 4 6PT C16 C5 C 0 1 Y N N 14.036 4.909 64.732 4.477 -0.911 -0.986 C16 6PT 5 6PT C12 C6 C 0 1 N N N 11.649 3.650 67.167 -1.465 -1.781 -0.887 C12 6PT 6 6PT C6 C7 C 0 1 Y N N 9.970 3.811 69.508 -3.663 -0.359 0.481 C6 6PT 7 6PT C5 C8 C 0 1 N N N 14.232 4.074 73.103 -1.550 4.611 -0.603 C5 6PT 8 6PT C20 C9 C 0 1 N N N 14.587 4.557 62.334 5.959 -0.560 0.983 C20 6PT 9 6PT C3 C10 C 0 1 N N N 13.637 3.175 68.759 -0.152 0.333 -0.838 C3 6PT 10 6PT O2 O1 O 0 1 N N N 15.197 3.852 61.501 6.094 -0.194 2.134 O2 6PT 11 6PT C13 C11 C 0 1 N N N 10.922 4.909 66.800 -2.474 -2.201 -1.925 C13 6PT 12 6PT N2 N1 N 0 1 N N N 14.622 3.051 67.811 0.897 -0.292 -1.482 N2 6PT 13 6PT C14 C12 C 0 1 Y N N 14.616 3.288 66.434 2.146 -0.357 -0.874 C14 6PT 14 6PT C15 C13 C 0 1 Y N N 14.076 4.518 66.059 3.240 -0.846 -1.584 C15 6PT 15 6PT O3 O2 O 0 1 N N N 14.013 5.631 62.005 7.019 -1.028 0.296 O3 6PT 16 6PT C17 C14 C 0 1 Y N N 14.602 4.101 63.766 4.634 -0.491 0.339 C17 6PT 17 6PT C19 C15 C 0 1 Y N N 15.226 2.492 65.465 2.299 0.058 0.447 C19 6PT 18 6PT C21 C16 C 0 1 N N N 14.067 2.960 70.073 -0.068 1.750 -0.460 C21 6PT 19 6PT O4 O3 O 0 1 N N N 15.264 2.725 70.347 0.935 2.395 -0.712 O4 6PT 20 6PT C2 C17 C 0 1 N N N 12.276 3.462 68.537 -1.322 -0.363 -0.534 C2 6PT 21 6PT O1 O4 O 0 1 N N N 11.675 2.687 66.378 -0.771 -2.614 -0.343 O1 6PT 22 6PT C1 C18 C 0 1 N N N 11.420 3.492 69.641 -2.407 0.353 0.146 C1 6PT 23 6PT N1 N2 N 0 1 N N N 11.892 3.291 70.898 -2.273 1.619 0.458 N1 6PT 24 6PT N3 N3 N 0 1 N N N 13.246 3.012 71.101 -1.109 2.332 0.167 N3 6PT 25 6PT C4 C19 C 0 1 N N N 13.815 2.780 72.433 -1.020 3.746 0.542 C4 6PT 26 6PT C8 C20 C 0 1 Y N N 8.277 5.517 69.855 -4.796 -2.349 1.204 C8 6PT 27 6PT C7 C21 C 0 1 Y N N 9.599 5.097 69.907 -3.623 -1.691 0.892 C7 6PT 28 6PT H1 H1 H 0 1 N N N 15.639 2.267 63.369 3.651 0.315 2.076 H1 6PT 29 6PT H2 H2 H 0 1 N N N 6.283 4.931 69.324 -6.923 -2.208 1.358 H2 6PT 30 6PT H3 H3 H 0 1 N N N 6.931 2.654 68.626 -7.003 0.141 0.630 H3 6PT 31 6PT H4 H4 H 0 1 N N N 9.296 1.942 68.725 -4.924 1.331 0.070 H4 6PT 32 6PT H5 H5 H 0 1 N N N 13.565 5.840 64.454 5.324 -1.291 -1.537 H5 6PT 33 6PT H6 H6 H 0 1 N N N 14.652 3.855 74.096 -2.590 4.352 -0.803 H6 6PT 34 6PT H7 H7 H 0 1 N N N 14.992 4.578 72.487 -1.485 5.663 -0.324 H7 6PT 35 6PT H8 H8 H 0 1 N N N 13.355 4.729 73.212 -0.953 4.435 -1.498 H8 6PT 36 6PT H9 H9 H 0 1 N N N 10.475 4.797 65.801 -1.998 -2.226 -2.905 H9 6PT 37 6PT H10 H10 H 0 1 N N N 10.128 5.102 67.537 -2.855 -3.193 -1.680 H10 6PT 38 6PT H11 H11 H 0 1 N N N 11.629 5.752 66.793 -3.299 -1.489 -1.939 H11 6PT 39 6PT H12 H12 H 0 1 N N N 15.500 2.735 68.170 0.763 -0.685 -2.358 H12 6PT 40 6PT H13 H13 H 0 1 N N N 13.682 5.177 66.818 3.116 -1.173 -2.606 H13 6PT 41 6PT H14 H14 H 0 1 N N N 14.130 5.781 61.074 7.867 -1.054 0.760 H14 6PT 42 6PT H15 H15 H 0 1 N N N 15.717 1.572 65.746 1.447 0.429 0.998 H15 6PT 43 6PT H16 H16 H 0 1 N N N 13.061 2.282 73.060 0.019 4.004 0.742 H16 6PT 44 6PT H17 H17 H 0 1 N N N 14.697 2.130 72.335 -1.618 3.922 1.437 H17 6PT 45 6PT H18 H18 H 0 1 N N N 8.000 6.511 70.174 -4.766 -3.380 1.526 H18 6PT 46 6PT H19 H19 H 0 1 N N N 10.357 5.779 70.264 -2.677 -2.207 0.966 H19 6PT 47 # 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 6PT O2 C20 DOUB N N 1 6PT O3 C20 SING N N 2 6PT C20 C17 SING N N 3 6PT C17 C18 DOUB Y N 4 6PT C17 C16 SING Y N 5 6PT C18 C19 SING Y N 6 6PT C16 C15 DOUB Y N 7 6PT C19 C14 DOUB Y N 8 6PT C15 C14 SING Y N 9 6PT O1 C12 DOUB N N 10 6PT C14 N2 SING N N 11 6PT C13 C12 SING N N 12 6PT C12 C2 SING N N 13 6PT N2 C3 SING N N 14 6PT C2 C3 DOUB N N 15 6PT C2 C1 SING N N 16 6PT C3 C21 SING N N 17 6PT C10 C11 DOUB Y N 18 6PT C10 C9 SING Y N 19 6PT C11 C6 SING Y N 20 6PT C9 C8 DOUB Y N 21 6PT C6 C1 SING N N 22 6PT C6 C7 DOUB Y N 23 6PT C1 N1 DOUB N N 24 6PT C8 C7 SING Y N 25 6PT C21 O4 DOUB N N 26 6PT C21 N3 SING N N 27 6PT N1 N3 SING N N 28 6PT N3 C4 SING N N 29 6PT C4 C5 SING N N 30 6PT C18 H1 SING N N 31 6PT C9 H2 SING N N 32 6PT C10 H3 SING N N 33 6PT C11 H4 SING N N 34 6PT C16 H5 SING N N 35 6PT C5 H6 SING N N 36 6PT C5 H7 SING N N 37 6PT C5 H8 SING N N 38 6PT C13 H9 SING N N 39 6PT C13 H10 SING N N 40 6PT C13 H11 SING N N 41 6PT N2 H12 SING N N 42 6PT C15 H13 SING N N 43 6PT O3 H14 SING N N 44 6PT C19 H15 SING N N 45 6PT C4 H16 SING N N 46 6PT C4 H17 SING N N 47 6PT C8 H18 SING N N 48 6PT C7 H19 SING N N 49 # 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 6PT SMILES ACDLabs 12.01 "c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O" 6PT InChI InChI 1.03 "InChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)" 6PT InChIKey InChI 1.03 HAISKEJFQSPYKC-UHFFFAOYSA-N 6PT SMILES_CANONICAL CACTVS 3.385 "CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O" 6PT SMILES CACTVS 3.385 "CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O" 6PT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O" 6PT SMILES "OpenEye OEToolkits" 2.0.4 "CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=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 6PT "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid" 6PT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[(5-ethanoyl-2-ethyl-3-oxidanylidene-6-phenyl-pyridazin-4-yl)amino]benzoic 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 6PT "Create component" 2016-05-18 EBI 6PT "Initial release" 2016-12-21 RCSB #