data_GUK # _chem_comp.id GUK _chem_comp.name "6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2018-10-10 _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 326.784 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUK _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 6HV0 _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 GUK CAM C1 C 0 1 N N N -4.175 35.844 23.386 5.692 0.534 -1.347 CAM GUK 1 GUK CAL C2 C 0 1 N N N -3.503 35.758 24.771 5.260 0.827 0.091 CAL GUK 2 GUK CAN C3 C 0 1 N N N -2.021 36.127 24.538 6.220 1.842 0.715 CAN GUK 3 GUK NAK N1 N 0 1 N N N -3.552 34.368 25.308 3.902 1.376 0.090 NAK GUK 4 GUK CAD C4 C 0 1 Y N N -4.424 33.992 26.381 2.806 0.521 0.076 CAD GUK 5 GUK CAC C5 C 0 1 Y N N -5.068 34.987 27.116 2.985 -0.848 0.069 CAC GUK 6 GUK CAB C6 C 0 1 Y N N -5.937 34.632 28.187 1.873 -1.696 0.056 CAB GUK 7 GUK CL CL1 CL 0 0 N N N -6.806 35.886 29.178 2.109 -3.415 0.047 CL GUK 8 GUK NAA N2 N 0 1 Y N N -6.206 33.366 28.581 0.657 -1.212 0.050 NAA GUK 9 GUK NAF N3 N 0 1 Y N N -5.583 32.369 27.872 0.432 0.168 0.057 NAF GUK 10 GUK CAE C7 C 0 1 Y N N -4.683 32.603 26.768 1.489 1.039 0.075 CAE GUK 11 GUK NAG N4 N 0 1 Y N N -4.293 31.336 26.360 1.015 2.278 0.086 NAG GUK 12 GUK CAH C8 C 0 1 Y N N -4.930 30.343 27.182 -0.314 2.244 0.079 CAH GUK 13 GUK CAI C9 C 0 1 Y N N -5.777 30.999 28.169 -0.711 0.924 0.053 CAI GUK 14 GUK CAO C10 C 0 1 Y N N -6.607 30.360 29.217 -2.101 0.421 0.039 CAO GUK 15 GUK CAT C11 C 0 1 Y N N -6.919 30.954 30.419 -3.144 1.318 -0.068 CAT GUK 16 GUK CAS C12 C 0 1 Y N N -7.716 30.314 31.418 -4.469 0.837 -0.082 CAS GUK 17 GUK CAW C13 C 0 1 Y N N -8.194 30.668 32.728 -5.717 1.428 -0.173 CAW GUK 18 GUK NAV N5 N 0 1 Y N N -8.918 29.702 33.256 -6.637 0.454 -0.134 NAV GUK 19 GUK NAU N6 N 0 1 Y N N -8.972 28.650 32.367 -6.009 -0.791 -0.017 NAU GUK 20 GUK CAR C14 C 0 1 Y N N -8.231 29.012 31.211 -4.701 -0.612 0.018 CAR GUK 21 GUK CAQ C15 C 0 1 Y N N -7.931 28.371 29.982 -3.588 -1.476 0.125 CAQ GUK 22 GUK CAP C16 C 0 1 Y N N -7.145 29.012 29.009 -2.335 -0.965 0.129 CAP GUK 23 GUK H1 H1 H 0 1 N N N -5.241 35.591 23.479 6.703 0.125 -1.347 H1 GUK 24 GUK H2 H2 H 0 1 N N N -4.074 36.866 22.992 5.008 -0.189 -1.792 H2 GUK 25 GUK H3 H3 H 0 1 N N N -3.689 35.136 22.698 5.674 1.457 -1.927 H3 GUK 26 GUK H4 H4 H 0 1 N N N -3.969 36.469 25.468 5.279 -0.095 0.671 H4 GUK 27 GUK H5 H5 H 0 1 N N N -1.478 36.085 25.494 6.202 2.764 0.135 H5 GUK 28 GUK H6 H6 H 0 1 N N N -1.573 35.414 23.830 5.912 2.050 1.740 H6 GUK 29 GUK H7 H7 H 0 1 N N N -1.957 37.144 24.124 7.231 1.433 0.716 H7 GUK 30 GUK H8 H8 H 0 1 N N N -3.791 33.779 24.536 3.767 2.337 0.099 H8 GUK 31 GUK H9 H9 H 0 1 N N N -4.908 36.027 26.873 3.981 -1.263 0.073 H9 GUK 32 GUK H10 H10 H 0 1 N N N -4.800 29.275 27.083 -0.969 3.102 0.085 H10 GUK 33 GUK H11 H11 H 0 1 N N N -6.545 31.948 30.616 -2.947 2.378 -0.141 H11 GUK 34 GUK H12 H12 H 0 1 N N N -7.985 31.608 33.217 -5.914 2.487 -0.260 H12 GUK 35 GUK H13 H13 H 0 1 N N N -9.356 29.728 34.154 -7.596 0.592 -0.180 H13 GUK 36 GUK H14 H14 H 0 1 N N N -8.311 27.378 29.791 -3.737 -2.543 0.199 H14 GUK 37 GUK H15 H15 H 0 1 N N N -6.932 28.498 28.083 -1.493 -1.638 0.207 H15 GUK 38 # # 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 GUK CAM CAL SING N N 1 GUK CAN CAL SING N N 2 GUK CAL NAK SING N N 3 GUK NAK CAD SING N N 4 GUK NAG CAE DOUB Y N 5 GUK NAG CAH SING Y N 6 GUK CAD CAE SING Y N 7 GUK CAD CAC DOUB Y N 8 GUK CAE NAF SING Y N 9 GUK CAC CAB SING Y N 10 GUK CAH CAI DOUB Y N 11 GUK NAF CAI SING Y N 12 GUK NAF NAA SING Y N 13 GUK CAI CAO SING N N 14 GUK CAB NAA DOUB Y N 15 GUK CAB CL SING N N 16 GUK CAP CAO SING Y N 17 GUK CAP CAQ DOUB Y N 18 GUK CAO CAT DOUB Y N 19 GUK CAQ CAR SING Y N 20 GUK CAT CAS SING Y N 21 GUK CAR CAS SING Y N 22 GUK CAR NAU DOUB Y N 23 GUK CAS CAW DOUB Y N 24 GUK NAU NAV SING Y N 25 GUK CAW NAV SING Y N 26 GUK CAM H1 SING N N 27 GUK CAM H2 SING N N 28 GUK CAM H3 SING N N 29 GUK CAL H4 SING N N 30 GUK CAN H5 SING N N 31 GUK CAN H6 SING N N 32 GUK CAN H7 SING N N 33 GUK NAK H8 SING N N 34 GUK CAC H9 SING N N 35 GUK CAH H10 SING N N 36 GUK CAT H11 SING N N 37 GUK CAW H12 SING N N 38 GUK NAV H13 SING N N 39 GUK CAQ H14 SING N N 40 GUK CAP H15 SING N N 41 # # 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 GUK InChI InChI 1.03 "InChI=1S/C16H15ClN6/c1-9(2)20-13-6-15(17)22-23-14(8-18-16(13)23)10-3-4-12-11(5-10)7-19-21-12/h3-9,20H,1-2H3,(H,19,21)" GUK InChIKey InChI 1.03 TZFOHQPMYQZELA-UHFFFAOYSA-N GUK SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3" GUK SMILES CACTVS 3.385 "CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3" GUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Nc1cc(nn2c1ncc2c3ccc4c(c3)c[nH]n4)Cl" GUK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Nc1cc(nn2c1ncc2c3ccc4c(c3)c[nH]n4)Cl" # _pdbx_chem_comp_identifier.comp_id GUK _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-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-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 GUK "Create component" 2018-10-10 RCSB GUK "Initial release" 2019-02-27 RCSB ##