data_P9J # _chem_comp.id P9J _chem_comp.name "4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 317.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P9J _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 3P9J _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 P9J C1 C1 C 0 1 N N N -4.172 32.641 -2.639 -1.980 -1.001 -0.069 C1 P9J 1 P9J N2 N2 N 0 1 N N N -4.768 31.840 -3.637 -0.634 -1.029 0.012 N2 P9J 2 P9J C3 C3 C 0 1 Y N N -3.255 33.743 -3.039 -2.663 0.299 -0.082 C3 P9J 3 P9J C4 C4 C 0 1 Y N N -2.674 34.549 -2.077 -4.050 0.402 -0.169 C4 P9J 4 P9J C5 C5 C 0 1 Y N N -1.810 35.559 -2.461 -4.640 1.647 -0.176 C5 P9J 5 P9J C6 C6 C 0 1 Y N N -1.497 35.752 -3.796 -3.867 2.798 -0.098 C6 P9J 6 P9J C7 C7 C 0 1 Y N N -2.086 34.928 -4.769 -2.494 2.719 -0.011 C7 P9J 7 P9J C8 C8 C 0 1 Y N N -2.972 33.910 -4.402 -1.875 1.469 -0.001 C8 P9J 8 P9J C9 C9 C 0 1 N N N -3.598 32.980 -5.405 -0.417 1.329 0.090 C9 P9J 9 P9J N10 N10 N 0 1 N N N -4.425 32.011 -4.977 0.123 0.140 0.091 N10 P9J 10 P9J C11 C11 C 0 1 Y N N -5.559 30.773 -3.271 0.021 -2.265 0.018 C11 P9J 11 P9J C12 C12 C 0 1 Y N N -6.389 30.772 -2.140 1.101 -2.485 -0.828 C12 P9J 12 P9J C13 C13 C 0 1 Y N N -7.066 29.583 -1.798 1.746 -3.706 -0.819 C13 P9J 13 P9J C14 C14 C 0 1 Y N N -6.896 28.397 -2.535 1.317 -4.709 0.031 C14 P9J 14 P9J C15 C15 C 0 1 Y N N -6.029 28.383 -3.629 0.242 -4.494 0.874 C15 P9J 15 P9J C16 C16 C 0 1 Y N N -5.354 29.571 -3.993 -0.403 -3.273 0.874 C16 P9J 16 P9J N17 N17 N 0 1 N N N -3.431 33.091 -6.738 0.388 2.461 0.170 N17 P9J 17 P9J C18 C18 C 0 1 Y N N -4.025 32.268 -7.671 1.782 2.332 0.135 C18 P9J 18 P9J C19 C19 C 0 1 Y N N -4.797 31.080 -7.646 2.495 1.146 -0.104 C19 P9J 19 P9J C20 C20 C 0 1 Y N N -5.097 30.785 -8.975 3.815 1.439 -0.056 C20 P9J 20 P9J N21 N21 N 0 1 Y N N -4.475 31.678 -9.767 3.937 2.758 0.203 N21 P9J 21 P9J N22 N22 N 0 1 Y N N -3.786 32.637 -8.966 2.650 3.300 0.314 N22 P9J 22 P9J C23 C23 C 0 1 N N N -5.912 29.557 -9.277 4.947 0.465 -0.256 C23 P9J 23 P9J O24 O24 O 0 1 N N N -4.461 32.467 -1.433 -2.618 -2.036 -0.137 O24 P9J 24 P9J H4 H4 H 0 1 N N N -2.894 34.391 -1.031 -4.659 -0.488 -0.232 H4 P9J 25 P9J H5 H5 H 0 1 N N N -1.375 36.204 -1.712 -5.715 1.729 -0.244 H5 P9J 26 P9J H6 H6 H 0 1 N N N -0.806 36.529 -4.087 -4.347 3.765 -0.106 H6 P9J 27 P9J H7 H7 H 0 1 N N N -1.852 35.082 -5.812 -1.901 3.620 0.050 H7 P9J 28 P9J H12 H12 H 0 1 N N N -6.507 31.664 -1.543 1.436 -1.702 -1.492 H12 P9J 29 P9J H13 H13 H 0 1 N N N -7.732 29.583 -0.948 2.585 -3.878 -1.476 H13 P9J 30 P9J H14 H14 H 0 1 N N N -7.433 27.502 -2.256 1.823 -5.664 0.035 H14 P9J 31 P9J H15 H15 H 0 1 N N N -5.875 27.474 -4.192 -0.090 -5.280 1.535 H15 P9J 32 P9J H16 H16 H 0 1 N N N -4.674 29.562 -4.832 -1.240 -3.104 1.536 H16 P9J 33 P9J HN17 HN17 H 0 0 N N N -2.835 33.821 -7.073 -0.016 3.339 0.250 HN17 P9J 34 P9J H19 H19 H 0 1 N N N -5.093 30.517 -6.773 2.066 0.173 -0.293 H19 P9J 35 P9J H23 H23 H 0 1 N N N -6.978 29.824 -9.315 5.213 0.429 -1.313 H23 P9J 36 P9J H23A H23A H 0 0 N N N -5.603 29.142 -10.248 5.811 0.788 0.325 H23A P9J 37 P9J H23B H23B H 0 0 N N N -5.750 28.807 -8.489 4.637 -0.526 0.075 H23B P9J 38 P9J HN21 HN21 H 0 0 N N N -4.493 31.670 -10.767 4.770 3.246 0.293 HN21 P9J 39 # 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 P9J N2 C1 SING N N 1 P9J C3 C1 SING N N 2 P9J C1 O24 DOUB N N 3 P9J N10 N2 SING N N 4 P9J N2 C11 SING N N 5 P9J C8 C3 DOUB Y N 6 P9J C3 C4 SING Y N 7 P9J C5 C4 DOUB Y N 8 P9J C4 H4 SING N N 9 P9J C6 C5 SING Y N 10 P9J C5 H5 SING N N 11 P9J C7 C6 DOUB Y N 12 P9J C6 H6 SING N N 13 P9J C7 C8 SING Y N 14 P9J C7 H7 SING N N 15 P9J C9 C8 SING N N 16 P9J N17 C9 SING N N 17 P9J C9 N10 DOUB N N 18 P9J C16 C11 DOUB Y N 19 P9J C11 C12 SING Y N 20 P9J C12 C13 DOUB Y N 21 P9J C12 H12 SING N N 22 P9J C14 C13 SING Y N 23 P9J C13 H13 SING N N 24 P9J C15 C14 DOUB Y N 25 P9J C14 H14 SING N N 26 P9J C16 C15 SING Y N 27 P9J C15 H15 SING N N 28 P9J C16 H16 SING N N 29 P9J C18 N17 SING N N 30 P9J N17 HN17 SING N N 31 P9J N22 C18 DOUB Y N 32 P9J C18 C19 SING Y N 33 P9J C20 C19 DOUB Y N 34 P9J C19 H19 SING N N 35 P9J N21 C20 SING Y N 36 P9J C23 C20 SING N N 37 P9J N21 N22 SING Y N 38 P9J C23 H23 SING N N 39 P9J C23 H23A SING N N 40 P9J C23 H23B SING N N 41 P9J N21 HN21 SING N N 42 # 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 P9J SMILES ACDLabs 12.01 "O=C3N(N=C(Nc1nnc(c1)C)c2ccccc23)c4ccccc4" P9J SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1" P9J SMILES CACTVS 3.370 "Cc1[nH]nc(NC2=NN(c3ccccc3)C(=O)c4ccccc24)c1" P9J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2cccc3)c4ccccc4" P9J SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2cccc3)c4ccccc4" P9J InChI InChI 1.03 "InChI=1S/C18H15N5O/c1-12-11-16(21-20-12)19-17-14-9-5-6-10-15(14)18(24)23(22-17)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22)" P9J InChIKey InChI 1.03 DSDIWWSXOOXFSI-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 P9J "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-1(2H)-one" P9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenyl-phthalazin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P9J "Create component" 2010-12-15 RCSB P9J "Modify aromatic_flag" 2011-06-04 RCSB P9J "Modify descriptor" 2011-06-04 RCSB #