data_QMV # _chem_comp.id QMV _chem_comp.name "6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H12 Cl F N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-22 _chem_comp.pdbx_modified_date 2020-01-31 _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 382.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QMV _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 5QU0 _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 QMV C13 C1 C 0 1 Y N N 7.742 12.429 4.043 -4.171 -0.381 -0.385 C13 QMV 1 QMV C18 C2 C 0 1 Y N N 4.031 9.839 8.380 1.230 -3.650 -0.937 C18 QMV 2 QMV C16 C3 C 0 1 Y N N 7.326 11.159 6.022 -1.952 -0.638 0.488 C16 QMV 3 QMV C15 C4 C 0 1 Y N N 8.206 11.816 5.183 -3.202 -0.056 0.553 C15 QMV 4 QMV C20 C5 C 0 1 N N N 2.441 8.032 7.736 3.292 -2.365 -0.295 C20 QMV 5 QMV C21 C6 C 0 1 N N N 2.931 6.625 7.502 3.638 -2.642 1.169 C21 QMV 6 QMV C23 C7 C 0 1 Y N N 4.803 8.496 3.991 1.062 0.063 1.593 C23 QMV 7 QMV C24 C8 C 0 1 Y N N 4.514 7.886 2.806 1.254 1.331 2.043 C24 QMV 8 QMV C11 C9 C 0 1 Y N N 5.532 11.675 4.506 -2.643 -1.879 -1.464 C11 QMV 9 QMV C12 C10 C 0 1 Y N N 6.412 12.379 3.695 -3.889 -1.291 -1.390 C12 QMV 10 QMV C27 C11 C 0 1 Y N N 1.296 6.668 1.945 1.834 4.245 0.086 C27 QMV 11 QMV CL1 CL1 CL 0 0 N N N 9.897 11.848 5.553 -3.562 1.087 1.809 CL1 QMV 12 QMV N2 N1 N 0 1 N N N -0.982 7.213 4.738 1.889 3.587 -3.427 N2 QMV 13 QMV C3 C12 C 0 1 N N N -0.082 7.183 4.033 1.812 3.444 -2.303 C3 QMV 14 QMV C4 C13 C 0 1 Y N N 1.079 7.173 3.202 1.715 3.263 -0.886 C4 QMV 15 QMV N5 N2 N 0 1 Y N N 2.280 7.693 3.598 1.486 2.080 -0.220 N5 QMV 16 QMV N6 N3 N 0 1 Y N N 2.523 8.352 4.794 1.282 0.769 -0.660 N6 QMV 17 QMV C7 C14 C 0 1 Y N N 3.781 8.728 4.978 1.082 -0.205 0.206 C7 QMV 18 QMV C8 C15 C 0 1 Y N N 4.107 9.342 6.244 0.879 -1.584 -0.276 C8 QMV 19 QMV C9 C16 C 0 1 Y N N 5.036 10.329 6.548 -0.325 -2.183 -0.598 C9 QMV 20 QMV C10 C17 C 0 1 Y N N 5.977 11.074 5.683 -1.665 -1.555 -0.523 C10 QMV 21 QMV F14 F1 F 0 1 N N N 8.618 13.082 3.258 -5.394 0.187 -0.315 F14 QMV 22 QMV N17 N4 N 0 1 Y N N 4.972 10.615 7.906 -0.056 -3.441 -0.993 N17 QMV 23 QMV N19 N5 N 0 1 Y N N 3.477 9.037 7.438 1.851 -2.534 -0.496 N19 QMV 24 QMV O22 O1 O 0 1 N N N 3.819 6.188 8.516 5.044 -2.477 1.366 O22 QMV 25 QMV C25 C18 C 0 1 Y N N 3.193 7.449 2.588 1.472 2.369 1.116 C25 QMV 26 QMV N26 N6 N 0 1 Y N N 2.609 6.815 1.568 1.683 3.674 1.271 N26 QMV 27 QMV H35 H1 H 0 1 N N N 3.727 9.838 9.416 1.723 -4.575 -1.198 H35 QMV 28 QMV H34 H2 H 0 1 N N N 7.683 10.712 6.938 -1.198 -0.384 1.218 H34 QMV 29 QMV H31 H3 H 0 1 N N N 2.142 8.133 8.790 3.577 -1.344 -0.549 H31 QMV 30 QMV H30 H4 H 0 1 N N N 1.571 8.217 7.089 3.833 -3.063 -0.934 H30 QMV 31 QMV H28 H5 H 0 1 N N N 2.064 5.949 7.476 3.098 -1.945 1.809 H28 QMV 32 QMV H29 H6 H 0 1 N N N 3.454 6.589 6.535 3.353 -3.664 1.423 H29 QMV 33 QMV H37 H7 H 0 1 N N N 5.816 8.811 4.193 0.899 -0.740 2.295 H37 QMV 34 QMV H38 H8 H 0 1 N N N 5.277 7.742 2.055 1.239 1.541 3.103 H38 QMV 35 QMV H32 H9 H 0 1 N N N 4.493 11.592 4.223 -2.424 -2.589 -2.248 H32 QMV 36 QMV H33 H10 H 0 1 N N N 6.058 12.879 2.806 -4.647 -1.542 -2.118 H33 QMV 37 QMV H39 H11 H 0 1 N N N 0.533 6.213 1.331 2.019 5.294 -0.092 H39 QMV 38 QMV H36 H12 H 0 1 N N N 4.102 5.300 8.329 5.336 -2.638 2.274 H36 QMV 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 QMV N26 C27 SING Y N 1 QMV N26 C25 DOUB Y N 2 QMV C27 C4 DOUB Y N 3 QMV C25 C24 SING Y N 4 QMV C25 N5 SING Y N 5 QMV C24 C23 DOUB Y N 6 QMV C4 N5 SING Y N 7 QMV C4 C3 SING N N 8 QMV F14 C13 SING N N 9 QMV N5 N6 SING Y N 10 QMV C12 C13 DOUB Y N 11 QMV C12 C11 SING Y N 12 QMV C23 C7 SING Y N 13 QMV C3 N2 TRIP N N 14 QMV C13 C15 SING Y N 15 QMV C11 C10 DOUB Y N 16 QMV N6 C7 DOUB Y N 17 QMV C7 C8 SING N N 18 QMV C15 CL1 SING N N 19 QMV C15 C16 DOUB Y N 20 QMV C10 C16 SING Y N 21 QMV C10 C9 SING N N 22 QMV C8 C9 DOUB Y N 23 QMV C8 N19 SING Y N 24 QMV C9 N17 SING Y N 25 QMV N19 C20 SING N N 26 QMV N19 C18 SING Y N 27 QMV C21 C20 SING N N 28 QMV C21 O22 SING N N 29 QMV N17 C18 DOUB Y N 30 QMV C18 H35 SING N N 31 QMV C16 H34 SING N N 32 QMV C20 H31 SING N N 33 QMV C20 H30 SING N N 34 QMV C21 H28 SING N N 35 QMV C21 H29 SING N N 36 QMV C23 H37 SING N N 37 QMV C24 H38 SING N N 38 QMV C11 H32 SING N N 39 QMV C12 H33 SING N N 40 QMV C27 H39 SING N N 41 QMV O22 H36 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 QMV SMILES ACDLabs 12.01 "c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F" QMV InChI InChI 1.03 "InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2" QMV InChIKey InChI 1.03 VZZBCNXVZFAIQX-UHFFFAOYSA-N QMV SMILES_CANONICAL CACTVS 3.385 "OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3" QMV SMILES CACTVS 3.385 "OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3" QMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F" QMV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)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 QMV "SYSTEMATIC NAME" ACDLabs 12.01 "6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile" QMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[5-(3-chloranyl-4-fluoranyl-phenyl)-3-(2-hydroxyethyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QMV "Create component" 2019-11-22 RCSB QMV "Initial release" 2020-02-05 RCSB ##