data_3QX # _chem_comp.id 3QX _chem_comp.name "4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-09 _chem_comp.pdbx_modified_date 2014-12-19 _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 276.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QX _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 4RIO _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 3QX C1 C1 C 0 1 Y N N -0.475 -13.263 -3.887 -1.585 -1.278 0.088 C1 3QX 1 3QX C2 C2 C 0 1 Y N N -1.777 -13.058 -3.405 -2.963 -1.165 -0.216 C2 3QX 2 3QX N3 N3 N 0 1 Y N N -2.690 -14.025 -3.157 -3.530 -0.001 -0.335 N3 3QX 3 3QX N4 N4 N 0 1 Y N N -2.221 -15.321 -3.371 -2.806 1.186 -0.169 N4 3QX 4 3QX C5 C5 C 0 1 Y N N -0.946 -15.644 -3.788 -1.460 1.136 0.128 C5 3QX 5 3QX C6 C6 C 0 1 Y N N -0.031 -14.590 -4.094 -0.822 -0.116 0.262 C6 3QX 6 3QX C7 C7 C 0 1 Y N N -2.958 -16.471 -3.126 -3.176 2.483 -0.244 C7 3QX 7 3QX C8 C8 C 0 1 Y N N -2.141 -17.534 -3.364 -2.096 3.271 -0.002 C8 3QX 8 3QX C9 C9 C 0 1 Y N N -0.870 -17.027 -3.782 -1.003 2.439 0.235 C9 3QX 9 3QX C10 C10 C 0 1 N N N 0.419 -12.093 -4.191 -0.964 -2.600 0.225 C10 3QX 10 3QX N11 N11 N 0 1 N N N -0.024 -10.860 -3.880 -1.723 -3.712 0.162 N11 3QX 11 3QX O12 O12 O 0 1 N N N 1.531 -12.281 -4.690 0.238 -2.693 0.394 O12 3QX 12 3QX N13 N13 N 0 1 N N N 1.248 -14.837 -4.587 0.522 -0.194 0.558 N13 3QX 13 3QX C14 C14 C 0 1 N N R 1.715 -15.964 -5.387 1.504 0.452 -0.316 C14 3QX 14 3QX C15 C15 C 0 1 N N N 2.895 -16.634 -4.687 1.821 -0.448 -1.529 C15 3QX 15 3QX C16 C16 C 0 1 N N N 3.640 -17.386 -5.768 3.325 -0.289 -1.812 C16 3QX 16 3QX C17 C17 C 0 1 N N N 3.384 -16.631 -7.070 3.869 0.701 -0.762 C17 3QX 17 3QX C18 C18 C 0 1 N N S 2.397 -15.521 -6.730 2.863 0.601 0.411 C18 3QX 18 3QX C19 C19 C 0 1 N N N 1.380 -15.275 -7.851 2.891 1.875 1.259 C19 3QX 19 3QX F20 F20 F 0 1 N N N 3.116 -14.337 -6.486 3.129 -0.523 1.200 F20 3QX 20 3QX H1 H1 H 0 1 N N N -2.077 -12.038 -3.215 -3.552 -2.059 -0.351 H1 3QX 21 3QX H2 H2 H 0 1 N N N -3.989 -16.515 -2.806 -4.173 2.838 -0.463 H2 3QX 22 3QX H3 H3 H 0 1 N N N -2.406 -18.576 -3.256 -2.087 4.351 0.006 H3 3QX 23 3QX H4 H4 H 0 1 N N N -0.005 -17.618 -4.046 0.007 2.751 0.460 H4 3QX 24 3QX H5 H5 H 0 1 N N N 0.554 -10.063 -4.053 -2.681 -3.638 0.027 H5 3QX 25 3QX H6 H6 H 0 1 N N N -0.931 -10.742 -3.476 -1.312 -4.586 0.252 H6 3QX 26 3QX H7 H7 H 0 1 N N N 1.831 -14.848 -3.775 0.818 -0.677 1.346 H7 3QX 27 3QX H8 H8 H 0 1 N N N 0.912 -16.689 -5.586 1.137 1.423 -0.648 H8 3QX 28 3QX H9 H9 H 0 1 N N N 2.537 -17.329 -3.913 1.593 -1.487 -1.293 H9 3QX 29 3QX H10 H10 H 0 1 N N N 3.548 -15.878 -4.227 1.241 -0.126 -2.394 H10 3QX 30 3QX H11 H11 H 0 1 N N N 3.262 -18.416 -5.845 3.827 -1.252 -1.713 H11 3QX 31 3QX H12 H12 H 0 1 N N N 4.717 -17.406 -5.545 3.476 0.109 -2.815 H12 3QX 32 3QX H13 H13 H 0 1 N N N 2.954 -17.306 -7.824 4.865 0.401 -0.436 H13 3QX 33 3QX H14 H14 H 0 1 N N N 4.322 -16.203 -7.454 3.887 1.713 -1.165 H14 3QX 34 3QX H15 H15 H 0 1 N N N 0.695 -14.467 -7.554 2.650 2.734 0.633 H15 3QX 35 3QX H16 H16 H 0 1 N N N 1.911 -14.986 -8.770 2.158 1.793 2.062 H16 3QX 36 3QX H17 H17 H 0 1 N N N 0.805 -16.195 -8.033 3.885 2.004 1.687 H17 3QX 37 # 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 3QX C19 C18 SING N N 1 3QX C17 C18 SING N N 2 3QX C17 C16 SING N N 3 3QX C18 F20 SING N N 4 3QX C18 C14 SING N N 5 3QX C16 C15 SING N N 6 3QX C14 C15 SING N N 7 3QX C14 N13 SING N N 8 3QX O12 C10 DOUB N N 9 3QX N13 C6 SING N N 10 3QX C10 C1 SING N N 11 3QX C10 N11 SING N N 12 3QX C6 C1 DOUB Y N 13 3QX C6 C5 SING Y N 14 3QX C1 C2 SING Y N 15 3QX C5 C9 DOUB Y N 16 3QX C5 N4 SING Y N 17 3QX C9 C8 SING Y N 18 3QX C2 N3 DOUB Y N 19 3QX N4 N3 SING Y N 20 3QX N4 C7 SING Y N 21 3QX C8 C7 DOUB Y N 22 3QX C2 H1 SING N N 23 3QX C7 H2 SING N N 24 3QX C8 H3 SING N N 25 3QX C9 H4 SING N N 26 3QX N11 H5 SING N N 27 3QX N11 H6 SING N N 28 3QX N13 H7 SING N N 29 3QX C14 H8 SING N N 30 3QX C15 H9 SING N N 31 3QX C15 H10 SING N N 32 3QX C16 H11 SING N N 33 3QX C16 H12 SING N N 34 3QX C17 H13 SING N N 35 3QX C17 H14 SING N N 36 3QX C19 H15 SING N N 37 3QX C19 H16 SING N N 38 3QX C19 H17 SING N N 39 # 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 3QX SMILES ACDLabs 12.01 "FC3(C)CCCC3Nc1c2cccn2ncc1C(=O)N" 3QX InChI InChI 1.03 "InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1" 3QX InChIKey InChI 1.03 UPBRYBJZTWHUQK-RISCZKNCSA-N 3QX SMILES_CANONICAL CACTVS 3.385 "C[C@]1(F)CCC[C@H]1Nc2c3cccn3ncc2C(N)=O" 3QX SMILES CACTVS 3.385 "C[C]1(F)CCC[CH]1Nc2c3cccn3ncc2C(N)=O" 3QX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@]1(CCC[C@H]1Nc2c3cccn3ncc2C(=O)N)F" 3QX SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCCC1Nc2c3cccn3ncc2C(=O)N)F" # 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 3QX "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide" 3QX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(1R,2S)-2-fluoranyl-2-methyl-cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3QX "Create component" 2014-10-09 RCSB 3QX "Initial release" 2014-12-24 RCSB #