data_67U # _chem_comp.id 67U _chem_comp.name "6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 Br N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-16 _chem_comp.pdbx_modified_date 2016-12-09 _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 320.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67U _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 5I0B _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 67U C1 C1 C 0 1 N N N 18.795 3.941 11.520 4.321 2.404 1.250 C1 67U 1 67U C18 C2 C 0 1 N N N 18.397 4.194 12.964 3.650 1.831 0.001 C18 67U 2 67U C2 C3 C 0 1 N N N 17.113 5.018 13.007 4.319 2.408 -1.248 C2 67U 3 67U C17 C4 C 0 1 Y N N 19.555 4.919 13.672 3.791 0.330 -0.002 C17 67U 4 67U N10 N1 N 0 1 Y N N 19.796 6.225 13.521 4.915 -0.333 0.002 N10 67U 5 67U N19 N2 N 0 1 Y N N 20.804 6.523 14.216 4.630 -1.704 -0.001 N19 67U 6 67U C3 C5 C 0 1 N N N 21.379 7.862 14.310 5.620 -2.784 0.002 C3 67U 7 67U C7 C6 C 0 1 Y N N 21.256 5.449 14.865 3.294 -1.860 -0.007 C7 67U 8 67U C13 C7 C 0 1 Y N N 20.478 4.414 14.524 2.731 -0.602 -0.002 C13 67U 9 67U C14 C8 C 0 1 Y N N 20.651 3.153 15.029 1.288 -0.288 -0.002 C14 67U 10 67U N11 N3 N 0 1 Y N N 19.740 2.170 15.127 0.281 -1.213 -0.002 N11 67U 11 67U C15 C9 C 0 1 Y N N 20.329 1.110 15.709 -0.911 -0.514 -0.001 C15 67U 12 67U C6 C10 C 0 1 Y N N 19.864 -0.114 16.019 -2.249 -0.883 -0.001 C6 67U 13 67U C12 C11 C 0 1 Y N N 20.694 -1.052 16.637 -3.206 0.120 -0.000 C12 67U 14 67U BR4 BR1 BR 0 0 N N N 20.092 -2.862 17.118 -5.045 -0.317 0.001 BR4 67U 15 67U C5 C12 C 0 1 Y N N 22.005 -0.676 16.913 -2.802 1.446 0.001 C5 67U 16 67U N8 N4 N 0 1 Y N N 22.443 0.599 16.571 -1.528 1.776 0.001 N8 67U 17 67U C16 C13 C 0 1 Y N N 21.600 1.458 15.983 -0.570 0.851 -0.000 C16 67U 18 67U N9 N5 N 0 1 Y N N 21.790 2.714 15.580 0.778 0.922 0.005 N9 67U 19 67U H1 H1 H 0 1 N N N 19.720 3.347 11.493 4.218 3.490 1.252 H1 67U 20 67U H2 H2 H 0 1 N N N 17.991 3.391 11.009 3.844 1.993 2.140 H2 67U 21 67U H3 H3 H 0 1 N N N 18.961 4.902 11.012 5.378 2.139 1.249 H3 67U 22 67U H4 H4 H 0 1 N N N 18.222 3.230 13.464 2.592 2.096 0.002 H4 67U 23 67U H5 H5 H 0 1 N N N 16.828 5.199 14.054 4.216 3.493 -1.246 H5 67U 24 67U H6 H6 H 0 1 N N N 17.278 5.980 12.500 5.376 2.143 -1.249 H6 67U 25 67U H7 H7 H 0 1 N N N 16.308 4.469 12.498 3.841 2.000 -2.138 H7 67U 26 67U H8 H8 H 0 1 N N N 20.798 8.556 13.685 5.860 -3.053 1.031 H8 67U 27 67U H9 H9 H 0 1 N N N 21.351 8.200 15.356 5.211 -3.653 -0.514 H9 67U 28 67U H10 H10 H 0 1 N N N 22.421 7.839 13.960 6.524 -2.451 -0.507 H10 67U 29 67U H11 H11 H 0 1 N N N 22.097 5.420 15.542 2.760 -2.799 -0.011 H11 67U 30 67U H12 H12 H 0 1 N N N 18.789 2.218 14.820 0.384 -2.178 -0.004 H12 67U 31 67U H13 H13 H 0 1 N N N 18.841 -0.373 15.788 -2.537 -1.924 -0.003 H13 67U 32 67U H14 H14 H 0 1 N N N 22.679 -1.371 17.391 -3.549 2.226 0.002 H14 67U 33 # 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 67U C1 C18 SING N N 1 67U C18 C2 SING N N 2 67U C18 C17 SING N N 3 67U N10 C17 DOUB Y N 4 67U N10 N19 SING Y N 5 67U C17 C13 SING Y N 6 67U N19 C3 SING N N 7 67U N19 C7 SING Y N 8 67U C13 C7 DOUB Y N 9 67U C13 C14 SING N N 10 67U C14 N11 SING Y N 11 67U C14 N9 DOUB Y N 12 67U N11 C15 SING Y N 13 67U N9 C16 SING Y N 14 67U C15 C16 DOUB Y N 15 67U C15 C6 SING Y N 16 67U C16 N8 SING Y N 17 67U C6 C12 DOUB Y N 18 67U N8 C5 DOUB Y N 19 67U C12 C5 SING Y N 20 67U C12 BR4 SING N N 21 67U C1 H1 SING N N 22 67U C1 H2 SING N N 23 67U C1 H3 SING N N 24 67U C18 H4 SING N N 25 67U C2 H5 SING N N 26 67U C2 H6 SING N N 27 67U C2 H7 SING N N 28 67U C3 H8 SING N N 29 67U C3 H9 SING N N 30 67U C3 H10 SING N N 31 67U C7 H11 SING N N 32 67U N11 H12 SING N N 33 67U C6 H13 SING N N 34 67U C5 H14 SING N N 35 # 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 67U SMILES ACDLabs 12.01 "CC(C)c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3" 67U InChI InChI 1.03 "InChI=1S/C13H14BrN5/c1-7(2)11-9(6-19(3)18-11)12-16-10-4-8(14)5-15-13(10)17-12/h4-7H,1-3H3,(H,15,16,17)" 67U InChIKey InChI 1.03 XYHWYOLLASBNRO-UHFFFAOYSA-N 67U SMILES_CANONICAL CACTVS 3.385 "CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2" 67U SMILES CACTVS 3.385 "CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2" 67U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br" 67U SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br" # 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 67U "SYSTEMATIC NAME" ACDLabs 12.01 "6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine" 67U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-bromanyl-2-(1-methyl-3-propan-2-yl-pyrazol-4-yl)-1~{H}-imidazo[4,5-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67U "Create component" 2016-02-16 PDBJ 67U "Initial release" 2016-12-14 RCSB #