data_5BP # _chem_comp.id 5BP _chem_comp.name "N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-22 _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 252.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BP _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 3EJ1 _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 5BP N1 N1 N 0 1 Y N N -16.245 204.128 113.059 -3.677 1.423 0.033 N1 5BP 1 5BP C4 C4 C 0 1 Y N N -14.358 205.301 113.497 -2.188 -0.246 0.001 C4 5BP 2 5BP C5 C5 C 0 1 Y N N -13.445 205.870 114.404 -1.757 -1.579 -0.017 C5 5BP 3 5BP C6 C6 C 0 1 Y N N -13.634 205.748 115.720 -2.688 -2.577 -0.017 C6 5BP 4 5BP C7 C7 C 0 1 Y N N -14.839 204.986 116.098 -4.050 -2.263 -0.000 C7 5BP 5 5BP C10 C10 C 0 1 Y N N -13.546 205.791 111.178 -0.052 1.187 -0.006 C10 5BP 6 5BP C15 C15 C 0 1 Y N N -13.990 206.141 109.927 0.489 2.479 -0.004 C15 5BP 7 5BP C17 C17 C 0 1 N N N -9.857 207.410 112.230 4.372 -0.609 -0.071 C17 5BP 8 5BP C2 C2 C 0 1 Y N N -15.665 204.495 111.913 -2.491 1.987 0.026 C2 5BP 9 5BP C3 C3 C 0 1 Y N N -14.476 205.233 112.126 -1.515 0.986 0.006 C3 5BP 10 5BP N8 N8 N 0 1 Y N N -15.711 204.442 115.308 -4.455 -1.019 0.016 N8 5BP 11 5BP N9 N9 N 0 1 Y N N -15.435 204.629 114.008 -3.531 0.032 0.017 N9 5BP 12 5BP N11 N11 N 0 1 Y N N -12.273 205.931 111.563 0.775 0.141 -0.026 N11 5BP 13 5BP C12 C12 C 0 1 Y N N -11.420 206.445 110.669 2.087 0.320 -0.038 C12 5BP 14 5BP N13 N13 N 0 1 Y N N -11.747 206.821 109.430 2.624 1.532 -0.030 N13 5BP 15 5BP C14 C14 C 0 1 Y N N -13.029 206.659 109.093 1.863 2.617 -0.022 C14 5BP 16 5BP N16 N16 N 0 1 N N N -10.085 206.609 111.034 2.918 -0.786 -0.058 N16 5BP 17 5BP C18 C18 C 0 1 N N N -9.216 206.808 113.442 5.202 -1.508 0.847 C18 5BP 18 5BP C19 C19 C 0 1 N N N -8.476 207.823 112.628 5.216 -1.738 -0.665 C19 5BP 19 5BP H5 H5 H 0 1 N N N -12.586 206.409 114.033 -0.703 -1.813 -0.030 H5 5BP 20 5BP H6 H6 H 0 1 N N N -12.959 206.173 116.449 -2.372 -3.610 -0.031 H6 5BP 21 5BP H7 H7 H 0 1 N N N -15.015 204.867 117.157 -4.780 -3.059 -0.001 H7 5BP 22 5BP H15 H15 H 0 1 N N N -15.018 206.018 109.621 -0.154 3.347 0.011 H15 5BP 23 5BP H17 H17 H 0 1 N N N -10.799 207.942 112.029 4.720 0.413 -0.223 H17 5BP 24 5BP H2 H2 H 0 1 N N N -16.058 204.256 110.936 -2.301 3.050 0.035 H2 5BP 25 5BP H14 H14 H 0 1 N N N -13.330 206.955 108.099 2.313 3.599 -0.021 H14 5BP 26 5BP HN16 HN16 H 0 0 N N N -9.619 207.062 110.274 2.538 -1.678 -0.063 HN16 5BP 27 5BP H18 H18 H 0 1 N N N -9.522 206.816 114.498 6.096 -1.079 1.299 H18 5BP 28 5BP H18A H18A H 0 0 N N N -9.017 205.790 113.810 4.666 -2.231 1.462 H18A 5BP 29 5BP H19 H19 H 0 1 N N N -7.520 207.754 112.088 4.689 -2.613 -1.046 H19 5BP 30 5BP H19A H19A H 0 0 N N N -7.962 208.775 112.828 6.119 -1.460 -1.208 H19A 5BP 31 # 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 5BP C2 N1 DOUB Y N 1 5BP N1 N9 SING Y N 2 5BP C3 C4 DOUB Y N 3 5BP C4 N9 SING Y N 4 5BP C4 C5 SING Y N 5 5BP C5 C6 DOUB Y N 6 5BP C5 H5 SING N N 7 5BP C6 C7 SING Y N 8 5BP C6 H6 SING N N 9 5BP N8 C7 DOUB Y N 10 5BP C7 H7 SING N N 11 5BP C15 C10 DOUB Y N 12 5BP C10 N11 SING Y N 13 5BP C10 C3 SING Y N 14 5BP C14 C15 SING Y N 15 5BP C15 H15 SING N N 16 5BP N16 C17 SING N N 17 5BP C17 C19 SING N N 18 5BP C17 C18 SING N N 19 5BP C17 H17 SING N N 20 5BP C2 C3 SING Y N 21 5BP C2 H2 SING N N 22 5BP N9 N8 SING Y N 23 5BP C12 N11 DOUB Y N 24 5BP N13 C12 SING Y N 25 5BP C12 N16 SING N N 26 5BP C14 N13 DOUB Y N 27 5BP C14 H14 SING N N 28 5BP N16 HN16 SING N N 29 5BP C19 C18 SING N N 30 5BP C18 H18 SING N N 31 5BP C18 H18A SING N N 32 5BP C19 H19 SING N N 33 5BP C19 H19A SING N N 34 # 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 5BP SMILES ACDLabs 10.04 "n1cc(c2cccnn12)c3nc(ncc3)NC4CC4" 5BP SMILES_CANONICAL CACTVS 3.341 "C1CC1Nc2nccc(n2)c3cnn4ncccc34" 5BP SMILES CACTVS 3.341 "C1CC1Nc2nccc(n2)c3cnn4ncccc34" 5BP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cnn2nc1)c3ccnc(n3)NC4CC4" 5BP SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cnn2nc1)c3ccnc(n3)NC4CC4" 5BP InChI InChI 1.03 "InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)" 5BP InChIKey InChI 1.03 CAGHIASAHLPQMS-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 5BP "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine" 5BP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclopropyl-4-pyrazolo[5,1-f]pyridazin-3-yl-pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BP "Create component" 2008-09-22 RCSB 5BP "Modify aromatic_flag" 2011-06-04 RCSB 5BP "Modify descriptor" 2011-06-04 RCSB #