data_GXK # _chem_comp.id GXK _chem_comp.name "6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-16 _chem_comp.pdbx_modified_date 2019-02-22 _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 338.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXK _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 6HX1 _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 GXK C2 C1 C 0 1 Y N N -5.887 -7.677 28.167 1.399 1.923 0.004 C2 GXK 1 GXK C3 C2 C 0 1 Y N N -5.068 -7.422 27.051 2.565 1.153 -0.043 C3 GXK 2 GXK C4 C3 C 0 1 Y N N -4.500 -8.476 26.337 2.479 -0.223 -0.100 C4 GXK 3 GXK C6 C4 C 0 1 N N N -3.168 -7.030 24.742 4.948 -0.361 -0.138 C6 GXK 4 GXK C7 C5 C 0 1 N N N -4.254 -6.261 23.987 6.037 -1.434 -0.198 C7 GXK 5 GXK C8 C6 C 0 1 N N N -3.963 -5.801 22.555 7.488 -0.963 -0.313 C8 GXK 6 GXK C12 C7 C 0 1 Y N N -4.941 -11.929 27.078 -0.516 -2.153 -0.141 C12 GXK 7 GXK C15 C8 C 0 1 Y N N -6.776 -11.374 30.321 -3.402 -1.427 0.032 C15 GXK 8 GXK C16 C9 C 0 1 Y N N -7.529 -12.046 31.308 -4.757 -1.038 0.066 C16 GXK 9 GXK C17 C10 C 0 1 Y N N -7.972 -11.718 32.573 -5.961 -1.715 0.144 C17 GXK 10 GXK C21 C11 C 0 1 Y N N -7.687 -14.016 29.801 -4.036 1.335 -0.071 C21 GXK 11 GXK CL1 CL1 CL 0 0 N N N -6.613 -6.401 29.089 1.518 3.653 0.068 CL1 GXK 12 GXK N5 N1 N 0 1 N N N -3.682 -8.324 25.213 3.631 -1.001 -0.148 N5 GXK 13 GXK C9 C12 C 0 1 N N N -4.944 -6.953 22.811 6.978 -1.554 1.003 C9 GXK 14 GXK C10 C13 C 0 1 Y N N -4.784 -9.796 26.771 1.201 -0.829 -0.108 C10 GXK 15 GXK N11 N2 N 0 1 Y N N -4.409 -10.978 26.319 0.812 -2.096 -0.156 N11 GXK 16 GXK C13 C14 C 0 1 Y N N -5.700 -11.334 28.064 -1.002 -0.864 -0.081 C13 GXK 17 GXK C14 C15 C 0 1 Y N N -6.485 -12.015 29.123 -2.422 -0.458 -0.045 C14 GXK 18 GXK N18 N3 N 0 1 Y N N -8.647 -12.770 33.049 -6.945 -0.805 0.140 N18 GXK 19 GXK N19 N4 N 0 1 Y N N -8.660 -13.806 32.113 -6.404 0.483 0.060 N19 GXK 20 GXK C20 C16 C 0 1 Y N N -8.000 -13.417 31.042 -5.087 0.394 0.014 C20 GXK 21 GXK C22 C17 C 0 1 Y N N -6.957 -13.329 28.885 -2.751 0.911 -0.090 C22 GXK 22 GXK N23 N5 N 0 1 Y N N -5.592 -9.986 27.862 0.087 -0.033 -0.060 N23 GXK 23 GXK N24 N6 N 0 1 Y N N -6.134 -8.897 28.543 0.219 1.357 -0.004 N24 GXK 24 GXK H1 H1 H 0 1 N N N -4.878 -6.403 26.746 3.532 1.635 -0.036 H1 GXK 25 GXK H2 H2 H 0 1 N N N -2.314 -7.203 24.070 5.062 0.222 0.775 H2 GXK 26 GXK H3 H3 H 0 1 N N N -2.839 -6.435 25.607 5.039 0.296 -1.003 H3 GXK 27 GXK H4 H4 H 0 1 N N N -4.883 -5.591 24.592 5.764 -2.354 -0.716 H4 GXK 28 GXK H5 H5 H 0 1 N N N -2.982 -6.004 22.100 8.169 -1.572 -0.907 H5 GXK 29 GXK H6 H6 H 0 1 N N N -4.336 -4.828 22.203 7.667 0.111 -0.347 H6 GXK 30 GXK H7 H7 H 0 1 N N N -4.802 -12.992 26.945 -1.112 -3.054 -0.171 H7 GXK 31 GXK H8 H8 H 0 1 N N N -6.428 -10.367 30.496 -3.134 -2.473 0.070 H8 GXK 32 GXK H9 H9 H 0 1 N N N -7.804 -10.782 33.085 -6.086 -2.786 0.197 H9 GXK 33 GXK H10 H10 H 0 1 N N N -8.027 -15.017 29.582 -4.257 2.391 -0.111 H10 GXK 34 GXK H11 H11 H 0 1 N N N -4.199 -8.706 24.447 3.561 -1.968 -0.187 H11 GXK 35 GXK H12 H12 H 0 1 N N N -6.021 -6.806 22.641 6.821 -0.867 1.836 H12 GXK 36 GXK H13 H13 H 0 1 N N N -4.667 -7.982 22.539 7.323 -2.551 1.275 H13 GXK 37 GXK H14 H14 H 0 1 N N N -9.081 -12.809 33.949 -7.892 -1.009 0.185 H14 GXK 38 GXK H15 H15 H 0 1 N N N -6.728 -13.801 27.941 -1.957 1.641 -0.150 H15 GXK 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 GXK C8 C9 SING N N 1 GXK C8 C7 SING N N 2 GXK C9 C7 SING N N 3 GXK C7 C6 SING N N 4 GXK C6 N5 SING N N 5 GXK N5 C4 SING N N 6 GXK N11 C10 DOUB Y N 7 GXK N11 C12 SING Y N 8 GXK C4 C10 SING Y N 9 GXK C4 C3 DOUB Y N 10 GXK C10 N23 SING Y N 11 GXK C3 C2 SING Y N 12 GXK C12 C13 DOUB Y N 13 GXK N23 C13 SING Y N 14 GXK N23 N24 SING Y N 15 GXK C13 C14 SING N N 16 GXK C2 N24 DOUB Y N 17 GXK C2 CL1 SING N N 18 GXK C22 C14 SING Y N 19 GXK C22 C21 DOUB Y N 20 GXK C14 C15 DOUB Y N 21 GXK C21 C20 SING Y N 22 GXK C15 C16 SING Y N 23 GXK C20 C16 SING Y N 24 GXK C20 N19 DOUB Y N 25 GXK C16 C17 DOUB Y N 26 GXK N19 N18 SING Y N 27 GXK C17 N18 SING Y N 28 GXK C3 H1 SING N N 29 GXK C6 H2 SING N N 30 GXK C6 H3 SING N N 31 GXK C7 H4 SING N N 32 GXK C8 H5 SING N N 33 GXK C8 H6 SING N N 34 GXK C12 H7 SING N N 35 GXK C15 H8 SING N N 36 GXK C17 H9 SING N N 37 GXK C21 H10 SING N N 38 GXK N5 H11 SING N N 39 GXK C9 H12 SING N N 40 GXK C9 H13 SING N N 41 GXK N18 H14 SING N N 42 GXK C22 H15 SING N N 43 # # 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 GXK InChI InChI 1.03 "InChI=1S/C17H15ClN6/c18-16-6-14(19-7-10-1-2-10)17-20-9-15(24(17)23-16)11-3-4-13-12(5-11)8-21-22-13/h3-6,8-10,19H,1-2,7H2,(H,21,22)" GXK InChIKey InChI 1.03 FLFMYUGDCXTOQI-UHFFFAOYSA-N GXK SMILES_CANONICAL CACTVS 3.385 "Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4" GXK SMILES CACTVS 3.385 "Clc1cc(NCC2CC2)c3ncc(n3n1)c4ccc5n[nH]cc5c4" GXK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3cnc4n3nc(cc4NCC5CC5)Cl)c[nH]n2" GXK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3cnc4n3nc(cc4NCC5CC5)Cl)c[nH]n2" # _pdbx_chem_comp_identifier.comp_id GXK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-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 GXK "Create component" 2018-10-16 RCSB GXK "Initial release" 2019-02-27 RCSB ##