data_CL3 # _chem_comp.id CL3 _chem_comp.name "N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-06 _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 343.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CL3 _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 1Y2G _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 CL3 O32 O32 O 0 1 N N N 22.931 11.420 -0.110 -1.712 -1.683 4.134 O32 CL3 1 CL3 N1 N1 N 0 1 Y N N 26.164 14.363 4.383 0.363 0.069 -1.831 N1 CL3 2 CL3 N2 N2 N 0 1 Y N N 25.544 14.326 5.509 1.452 0.034 -0.958 N2 CL3 3 CL3 C3 C3 C 0 1 Y N N 26.011 14.835 6.678 2.699 -0.307 -1.423 C3 CL3 4 CL3 C4 C4 C 0 1 Y N N 27.343 15.506 6.692 2.863 -0.632 -2.783 C4 CL3 5 CL3 C5 C5 C 0 1 Y N N 28.029 15.567 5.504 1.783 -0.595 -3.608 C5 CL3 6 CL3 C6 C6 C 0 1 Y N N 27.415 14.961 4.239 0.517 -0.234 -3.102 C6 CL3 7 CL3 C7 C7 C 0 1 Y N N 24.336 13.796 5.843 1.607 0.296 0.371 C7 CL3 8 CL3 N8 N8 N 0 1 Y N N 24.146 14.025 7.170 2.880 0.105 0.662 N8 CL3 9 CL3 N9 N9 N 0 1 Y N N 25.127 14.631 7.651 3.527 -0.249 -0.391 N9 CL3 10 CL3 C10 C10 C 0 1 Y N N 28.096 14.993 2.911 -0.653 -0.196 -4.012 C10 CL3 11 CL3 C11 C11 C 0 1 Y N N 23.335 13.094 4.994 0.545 0.709 1.312 C11 CL3 12 CL3 C12 C12 C 0 1 Y N N 23.795 12.287 3.926 0.519 0.195 2.609 C12 CL3 13 CL3 C13 C13 C 0 1 Y N N 22.887 11.598 3.074 -0.481 0.583 3.484 C13 CL3 14 CL3 C14 C14 C 0 1 Y N N 21.494 11.721 3.307 -1.450 1.491 3.072 C14 CL3 15 CL3 C15 C15 C 0 1 Y N N 21.017 12.513 4.367 -1.422 2.005 1.789 C15 CL3 16 CL3 C16 C16 C 0 1 Y N N 21.929 13.199 5.207 -0.432 1.621 0.908 C16 CL3 17 CL3 C17 C17 C 0 1 Y N N 27.824 13.980 1.940 -0.517 0.306 -5.305 C17 CL3 18 CL3 C18 C18 C 0 1 Y N N 28.477 13.996 0.677 -1.608 0.333 -6.150 C18 CL3 19 CL3 C19 C19 C 0 1 Y N N 29.406 15.018 0.376 -2.837 -0.126 -5.711 C19 CL3 20 CL3 C20 C20 C 0 1 Y N N 29.680 16.031 1.324 -2.979 -0.620 -4.427 C20 CL3 21 CL3 C21 C21 C 0 1 Y N N 29.031 16.021 2.578 -1.893 -0.658 -3.576 C21 CL3 22 CL3 N22 N22 N 0 1 N N N 23.380 10.834 2.050 -0.514 0.066 4.784 N22 CL3 23 CL3 C23 C23 C 0 1 N N N 23.523 9.380 2.258 0.105 0.809 5.883 C23 CL3 24 CL3 C27 C27 C 0 1 N N N 23.745 11.277 0.804 -1.117 -1.114 5.024 C27 CL3 25 CL3 C28 C28 C 0 1 N N N 25.221 11.606 0.532 -1.050 -1.728 6.398 C28 CL3 26 CL3 H4 H4 H 0 1 N N N 27.820 15.956 7.579 3.835 -0.907 -3.165 H4 CL3 27 CL3 H5 H5 H 0 1 N N N 29.009 16.070 5.562 1.895 -0.842 -4.653 H5 CL3 28 CL3 H12 H12 H 0 1 N N N 24.881 12.193 3.755 1.273 -0.510 2.927 H12 CL3 29 CL3 H14 H14 H 0 1 N N N 20.774 11.195 2.657 -2.228 1.796 3.757 H14 CL3 30 CL3 H15 H15 H 0 1 N N N 19.931 12.596 4.539 -2.178 2.710 1.475 H15 CL3 31 CL3 H16 H16 H 0 1 N N N 21.542 13.819 6.033 -0.413 2.024 -0.092 H16 CL3 32 CL3 H17 H17 H 0 1 N N N 27.103 13.177 2.168 0.441 0.665 -5.648 H17 CL3 33 CL3 H18 H18 H 0 1 N N N 28.263 13.214 -0.071 -1.503 0.717 -7.154 H18 CL3 34 CL3 H19 H19 H 0 1 N N N 29.918 15.025 -0.601 -3.689 -0.098 -6.374 H19 CL3 35 CL3 H20 H20 H 0 1 N N N 30.401 16.831 1.085 -3.940 -0.978 -4.090 H20 CL3 36 CL3 H21 H21 H 0 1 N N N 29.256 16.822 3.302 -2.004 -1.044 -2.574 H21 CL3 37 CL3 H231 1H23 H 0 0 N N N 22.540 8.963 2.580 -0.019 0.254 6.813 H231 CL3 38 CL3 H232 2H23 H 0 0 N N N 23.924 8.758 1.424 1.168 0.941 5.679 H232 CL3 39 CL3 H233 3H23 H 0 0 N N N 24.141 9.204 3.170 -0.370 1.785 5.976 H233 CL3 40 CL3 H281 1H28 H 0 0 N N N 25.294 12.648 0.143 -1.591 -2.675 6.400 H281 CL3 41 CL3 H282 2H28 H 0 0 N N N 25.958 11.477 1.359 -0.009 -1.904 6.668 H282 CL3 42 CL3 H283 3H28 H 0 0 N N N 25.565 11.022 -0.353 -1.503 -1.050 7.122 H283 CL3 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 CL3 O32 C27 DOUB N N 1 CL3 N1 N2 SING Y N 2 CL3 N1 C6 DOUB Y N 3 CL3 N2 C3 SING Y N 4 CL3 N2 C7 SING Y N 5 CL3 C3 C4 SING Y N 6 CL3 C3 N9 DOUB Y N 7 CL3 C4 C5 DOUB Y N 8 CL3 C4 H4 SING N N 9 CL3 C5 C6 SING Y N 10 CL3 C5 H5 SING N N 11 CL3 C6 C10 SING Y N 12 CL3 C7 N8 DOUB Y N 13 CL3 C7 C11 SING Y N 14 CL3 N8 N9 SING Y N 15 CL3 C10 C17 DOUB Y N 16 CL3 C10 C21 SING Y N 17 CL3 C11 C12 DOUB Y N 18 CL3 C11 C16 SING Y N 19 CL3 C12 C13 SING Y N 20 CL3 C12 H12 SING N N 21 CL3 C13 C14 DOUB Y N 22 CL3 C13 N22 SING N N 23 CL3 C14 C15 SING Y N 24 CL3 C14 H14 SING N N 25 CL3 C15 C16 DOUB Y N 26 CL3 C15 H15 SING N N 27 CL3 C16 H16 SING N N 28 CL3 C17 C18 SING Y N 29 CL3 C17 H17 SING N N 30 CL3 C18 C19 DOUB Y N 31 CL3 C18 H18 SING N N 32 CL3 C19 C20 SING Y N 33 CL3 C19 H19 SING N N 34 CL3 C20 C21 DOUB Y N 35 CL3 C20 H20 SING N N 36 CL3 C21 H21 SING N N 37 CL3 N22 C23 SING N N 38 CL3 N22 C27 SING N N 39 CL3 C23 H231 SING N N 40 CL3 C23 H232 SING N N 41 CL3 C23 H233 SING N N 42 CL3 C27 C28 SING N N 43 CL3 C28 H281 SING N N 44 CL3 C28 H282 SING N N 45 CL3 C28 H283 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 CL3 SMILES ACDLabs 10.04 "O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc3)c4)C)C" CL3 SMILES_CANONICAL CACTVS 3.341 "CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4" CL3 SMILES CACTVS 3.341 "CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccccc4" CL3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4" CL3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N(C)c1cccc(c1)c2nnc3n2nc(cc3)c4ccccc4" CL3 InChI InChI 1.03 "InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3" CL3 InChIKey InChI 1.03 ALBWBHNFOJJMCV-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 CL3 "SYSTEMATIC NAME" ACDLabs 10.04 "N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide" CL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-methyl-N-[3-(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CL3 "Create component" 2004-12-06 RCSB CL3 "Modify aromatic_flag" 2011-06-04 RCSB CL3 "Modify descriptor" 2011-06-04 RCSB #