data_7HD # _chem_comp.id 7HD _chem_comp.name "3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 Cl N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-24 _chem_comp.pdbx_modified_date 2015-08-28 _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 408.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HD _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 5AAE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7HD C01 C01 C 0 1 N N N 7.984 -22.085 -5.110 6.597 -3.900 -0.316 C01 7HD 1 7HD C02 C02 C 0 1 Y N N 7.628 -23.522 -4.740 5.683 -2.774 0.093 C02 7HD 2 7HD C03 C03 C 0 1 Y N N 8.421 -24.652 -4.940 5.868 -1.453 -0.141 C03 7HD 3 7HD C04 C04 C 0 1 Y N N 7.709 -25.751 -4.456 4.735 -0.840 0.442 C04 7HD 4 7HD C05 C05 C 0 1 N N N 8.183 -27.205 -4.467 4.423 0.633 0.474 C05 7HD 5 7HD N06 N06 N 0 1 Y N N 7.092 -28.057 -4.880 3.095 0.864 -0.101 N06 7HD 6 7HD C07 C07 C 0 1 Y N N 6.965 -28.642 -6.094 2.075 1.507 0.501 C07 7HD 7 7HD C08 C08 C 0 1 Y N N 5.772 -29.382 -6.113 1.019 1.508 -0.365 C08 7HD 8 7HD C09 C09 C 0 1 Y N N 5.219 -30.160 -7.172 -0.315 2.107 -0.121 C09 7HD 9 7HD C10 C10 C 0 1 Y N N 5.462 -29.890 -8.538 -0.467 3.488 0.036 C10 7HD 10 7HD CL CL CL 0 0 N N N 6.490 -28.572 -9.073 0.914 4.537 -0.051 CL 7HD 11 7HD C12 C12 C 0 1 Y N N 4.868 -30.704 -9.529 -1.728 4.009 0.262 C12 7HD 12 7HD N13 N13 N 0 1 Y N N 4.060 -31.744 -9.196 -2.790 3.235 0.333 N13 7HD 13 7HD C14 C14 C 0 1 Y N N 3.796 -32.032 -7.860 -2.707 1.912 0.190 C14 7HD 14 7HD N15 N15 N 0 1 Y N N 3.019 -33.019 -7.248 -3.626 0.924 0.220 N15 7HD 15 7HD C16 C16 C 0 1 Y N N 3.094 -32.865 -5.907 -3.041 -0.234 0.024 C16 7HD 16 7HD C17 C17 C 0 1 Y N N 2.431 -33.690 -4.973 -3.730 -1.541 -0.010 C17 7HD 17 7HD C18 C18 C 0 1 Y N N 1.636 -34.793 -5.312 -3.141 -2.770 -0.213 C18 7HD 18 7HD N19 N19 N 0 1 Y N N 1.170 -35.336 -4.167 -4.117 -3.696 -0.170 N19 7HD 19 7HD C20 C20 C 0 1 N N N 0.311 -36.493 -4.092 -3.935 -5.140 -0.337 C20 7HD 20 7HD N21 N21 N 0 1 Y N N 1.634 -34.622 -3.115 -5.333 -3.045 0.063 N21 7HD 21 7HD C22 C22 C 0 1 Y N N 2.411 -33.606 -3.575 -5.113 -1.763 0.166 C22 7HD 22 7HD C23 C23 C 0 1 N N N 3.114 -32.584 -2.699 -6.153 -0.703 0.423 C23 7HD 23 7HD N24 N24 N 0 1 Y N N 3.899 -31.806 -5.640 -1.696 -0.048 -0.143 N24 7HD 24 7HD C25 C25 C 0 1 Y N N 4.345 -31.276 -6.853 -1.461 1.309 -0.047 C25 7HD 25 7HD C26 C26 C 0 1 Y N N 5.214 -29.209 -4.848 1.429 0.835 -1.534 C26 7HD 26 7HD N27 N27 N 0 1 Y N N 6.028 -28.401 -4.121 2.670 0.459 -1.372 N27 7HD 27 7HD N28 N28 N 0 1 Y N N 6.533 -25.306 -3.979 4.015 -1.802 0.944 N28 7HD 28 7HD O29 O29 O 0 1 Y N N 6.475 -23.931 -4.150 4.522 -2.883 0.755 O29 7HD 29 7HD H011 H011 H 0 0 N N N 7.158 -21.417 -4.825 7.323 -4.085 0.476 H011 7HD 30 7HD H012 H012 H 0 0 N N N 8.898 -21.785 -4.577 6.009 -4.802 -0.487 H012 7HD 31 7HD H013 H013 H 0 0 N N N 8.153 -22.017 -6.195 7.120 -3.628 -1.233 H013 7HD 32 7HD H03 H03 H 0 1 N N N 9.404 -24.673 -5.387 6.691 -0.978 -0.654 H03 7HD 33 7HD H051 H051 H 0 0 N N N 9.021 -27.313 -5.171 4.438 0.985 1.506 H051 7HD 34 7HD H052 H052 H 0 0 N N N 8.512 -27.492 -3.458 5.169 1.176 -0.106 H052 7HD 35 7HD H07 H07 H 0 1 N N N 7.665 -28.554 -6.912 2.089 1.943 1.489 H07 7HD 36 7HD H26 H26 H 0 1 N N N 4.288 -29.645 -4.503 0.824 0.664 -2.412 H26 7HD 37 7HD H12 H12 H 0 1 N N N 5.060 -30.495 -10.571 -1.843 5.076 0.384 H12 7HD 38 7HD H24 H24 H 0 1 N N N 4.133 -31.463 -4.730 -1.034 -0.739 -0.303 H24 7HD 39 7HD H18 H18 H 0 1 N N N 1.432 -35.146 -6.312 -2.090 -2.956 -0.377 H18 7HD 40 7HD H201 H201 H 0 0 N N N 0.084 -36.714 -3.039 -3.751 -5.598 0.635 H201 7HD 41 7HD H202 H202 H 0 0 N N N -0.625 -36.291 -4.634 -4.835 -5.571 -0.776 H202 7HD 42 7HD H203 H203 H 0 0 N N N 0.819 -37.356 -4.547 -3.085 -5.326 -0.993 H203 7HD 43 7HD H231 H231 H 0 0 N N N 2.896 -32.795 -1.642 -6.549 -0.345 -0.527 H231 7HD 44 7HD H232 H232 H 0 0 N N N 4.199 -32.641 -2.868 -6.963 -1.126 1.017 H232 7HD 45 7HD H233 H233 H 0 0 N N N 2.756 -31.575 -2.953 -5.700 0.127 0.965 H233 7HD 46 # 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 7HD C01 C02 SING N N 1 7HD C02 C03 DOUB Y N 2 7HD C02 O29 SING Y N 3 7HD C03 C04 SING Y N 4 7HD C04 C05 SING N N 5 7HD C04 N28 DOUB Y N 6 7HD C05 N06 SING N N 7 7HD N06 C07 SING Y N 8 7HD N06 N27 SING Y N 9 7HD C07 C08 DOUB Y N 10 7HD C08 C09 SING N N 11 7HD C08 C26 SING Y N 12 7HD C09 C10 SING Y N 13 7HD C09 C25 DOUB Y N 14 7HD C10 CL SING N N 15 7HD C10 C12 DOUB Y N 16 7HD C12 N13 SING Y N 17 7HD N13 C14 DOUB Y N 18 7HD C14 N15 SING Y N 19 7HD C14 C25 SING Y N 20 7HD N15 C16 DOUB Y N 21 7HD C16 C17 SING N N 22 7HD C16 N24 SING Y N 23 7HD C17 C18 DOUB Y N 24 7HD C17 C22 SING Y N 25 7HD C18 N19 SING Y N 26 7HD N19 C20 SING N N 27 7HD N19 N21 SING Y N 28 7HD N21 C22 DOUB Y N 29 7HD C22 C23 SING N N 30 7HD N24 C25 SING Y N 31 7HD C26 N27 DOUB Y N 32 7HD N28 O29 SING Y N 33 7HD C01 H011 SING N N 34 7HD C01 H012 SING N N 35 7HD C01 H013 SING N N 36 7HD C03 H03 SING N N 37 7HD C05 H051 SING N N 38 7HD C05 H052 SING N N 39 7HD C07 H07 SING N N 40 7HD C26 H26 SING N N 41 7HD C12 H12 SING N N 42 7HD N24 H24 SING N N 43 7HD C18 H18 SING N N 44 7HD C20 H201 SING N N 45 7HD C20 H202 SING N N 46 7HD C20 H203 SING N N 47 7HD C23 H231 SING N N 48 7HD C23 H232 SING N N 49 7HD C23 H233 SING N N 50 # 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 7HD InChI InChI 1.03 "InChI=1S/C19H17ClN8O/c1-10-4-13(26-29-10)8-28-7-12(5-22-28)16-15(20)6-21-19-17(16)23-18(24-19)14-9-27(3)25-11(14)2/h4-7,9H,8H2,1-3H3,(H,21,23,24)" 7HD InChIKey InChI 1.03 FZRLFVHIDOFKIN-UHFFFAOYSA-N 7HD SMILES_CANONICAL CACTVS 3.385 "Cn1cc(c(C)n1)c2[nH]c3c(ncc(Cl)c3c4cnn(Cc5cc(C)on5)c4)n2" 7HD SMILES CACTVS 3.385 "Cn1cc(c(C)n1)c2[nH]c3c(ncc(Cl)c3c4cnn(Cc5cc(C)on5)c4)n2" 7HD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)Cn2cc(cn2)c3c(cnc4c3[nH]c(n4)c5cn(nc5C)C)Cl" 7HD SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)Cn2cc(cn2)c3c(cnc4c3[nH]c(n4)c5cn(nc5C)C)Cl" # 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 7HD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]-5-methyl-1,2-oxazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HD "Create component" 2015-07-24 EBI 7HD "Initial release" 2015-09-02 RCSB #