data_KRW # _chem_comp.id KRW _chem_comp.name "2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-16 _chem_comp.pdbx_modified_date 2014-09-05 _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 372.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KRW _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 3ZXZ _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 KRW O28 O28 O 0 1 N N N 16.311 78.753 -1.175 7.774 2.905 -0.744 O28 KRW 1 KRW C27 C27 C 0 1 N N N 16.442 79.681 -0.118 6.442 2.518 -0.399 C27 KRW 2 KRW C26 C26 C 0 1 N N N 17.913 80.057 0.067 6.401 1.011 -0.134 C26 KRW 3 KRW N12 N12 N 0 1 Y N N 18.088 81.021 1.156 5.036 0.615 0.220 N12 KRW 4 KRW C11 C11 C 0 1 Y N N 17.861 80.728 2.506 4.308 -0.340 -0.391 C11 KRW 5 KRW N13 N13 N 0 1 Y N N 18.476 82.233 0.963 4.266 1.158 1.255 N13 KRW 6 KRW C14 C14 C 0 1 Y N N 18.550 82.841 2.099 3.106 0.558 1.270 C14 KRW 7 KRW C10 C10 C 0 1 Y N N 18.162 81.920 3.164 3.096 -0.401 0.237 C10 KRW 8 KRW C1 C1 C 0 1 Y N N 18.110 82.221 4.632 1.977 -1.312 -0.103 C1 KRW 9 KRW N4 N4 N 0 1 Y N N 18.476 83.488 5.031 0.816 -1.198 0.527 N4 KRW 10 KRW C5 C5 C 0 1 Y N N 18.414 83.695 6.369 -0.182 -2.014 0.220 C5 KRW 11 KRW N9 N9 N 0 1 Y N N 18.710 84.824 7.114 -1.470 -2.152 0.674 N9 KRW 12 KRW N8 N8 N 0 1 Y N N 18.506 84.578 8.367 -2.038 -3.210 -0.052 N8 KRW 13 KRW N7 N7 N 0 1 Y N N 18.091 83.365 8.554 -1.171 -3.677 -0.878 N7 KRW 14 KRW C6 C6 C 0 1 Y N N 18.022 82.761 7.272 -0.011 -2.998 -0.773 C6 KRW 15 KRW N3 N3 N 0 1 Y N N 17.650 81.503 6.929 1.163 -3.103 -1.401 N3 KRW 16 KRW C2 C2 C 0 1 Y N N 17.702 81.242 5.581 2.147 -2.287 -1.094 C2 KRW 17 KRW C C C 0 1 N N N 19.185 86.105 6.572 -2.124 -1.352 1.713 C KRW 18 KRW C16 C16 C 0 1 Y N N 20.652 85.988 6.152 -2.795 -0.160 1.082 C16 KRW 19 KRW C19 C19 C 0 1 Y N N 21.008 85.766 4.775 -4.086 -0.259 0.663 C19 KRW 20 KRW C20 C20 C 0 1 Y N N 22.379 85.655 4.376 -4.712 0.851 0.074 C20 KRW 21 KRW C25 C25 C 0 1 Y N N 22.760 85.432 3.016 -6.046 0.789 -0.372 C25 KRW 22 KRW C24 C24 C 0 1 Y N N 24.146 85.330 2.687 -6.590 1.909 -0.934 C24 KRW 23 KRW C23 C23 C 0 1 Y N N 25.106 85.456 3.737 -5.826 3.069 -1.052 C23 KRW 24 KRW N22 N22 N 0 1 Y N N 24.762 85.669 5.046 -4.584 3.122 -0.636 N22 KRW 25 KRW C21 C21 C 0 1 Y N N 23.438 85.766 5.364 -3.993 2.062 -0.076 C21 KRW 26 KRW C18 C18 C 0 1 Y N N 23.074 85.986 6.734 -2.661 2.126 0.369 C18 KRW 27 KRW C17 C17 C 0 1 Y N N 21.699 86.096 7.124 -2.087 1.032 0.940 C17 KRW 28 KRW H28 H28 H 0 1 N N N 15.396 78.524 -1.284 7.874 3.849 -0.926 H28 KRW 29 KRW H271 H271 H 0 0 N N N 15.861 80.585 -0.353 6.129 3.053 0.498 H271 KRW 30 KRW H272 H272 H 0 0 N N N 16.061 79.232 0.811 5.768 2.761 -1.221 H272 KRW 31 KRW H261 H261 H 0 0 N N N 18.488 79.148 0.298 6.714 0.476 -1.031 H261 KRW 32 KRW H262 H262 H 0 0 N N N 18.289 80.501 -0.867 7.075 0.768 0.688 H262 KRW 33 KRW H11 H11 H 0 1 N N N 17.530 79.795 2.938 4.624 -0.946 -1.227 H11 KRW 34 KRW H14 H14 H 0 1 N N N 18.851 83.869 2.240 2.296 0.759 1.956 H14 KRW 35 KRW H2 H2 H 0 1 N N N 17.424 80.260 5.229 3.093 -2.372 -1.607 H2 KRW 36 KRW HC1 HC1 H 0 1 N N N 18.577 86.377 5.697 -2.870 -1.961 2.225 HC1 KRW 37 KRW HC2 HC2 H 0 1 N N N 19.088 86.884 7.343 -1.378 -1.012 2.432 HC2 KRW 38 KRW H19 H19 H 0 1 N N N 20.229 85.682 4.031 -4.626 -1.187 0.781 H19 KRW 39 KRW H17 H17 H 0 1 N N N 21.450 86.262 8.162 -1.065 1.087 1.285 H17 KRW 40 KRW H25 H25 H 0 1 N N N 22.008 85.342 2.246 -6.623 -0.118 -0.273 H25 KRW 41 KRW H24 H24 H 0 1 N N N 24.461 85.161 1.668 -7.610 1.895 -1.287 H24 KRW 42 KRW H23 H23 H 0 1 N N N 26.154 85.380 3.487 -6.270 3.946 -1.498 H23 KRW 43 KRW H18 H18 H 0 1 N N N 23.848 86.070 7.483 -2.097 3.040 0.262 H18 KRW 44 # 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 KRW O28 C27 SING N N 1 KRW C27 C26 SING N N 2 KRW C26 N12 SING N N 3 KRW N12 C11 SING Y N 4 KRW N12 N13 SING Y N 5 KRW C11 C10 DOUB Y N 6 KRW N13 C14 DOUB Y N 7 KRW C14 C10 SING Y N 8 KRW C10 C1 SING N N 9 KRW C1 N4 DOUB Y N 10 KRW C1 C2 SING Y N 11 KRW N4 C5 SING Y N 12 KRW C5 N9 SING Y N 13 KRW C5 C6 DOUB Y N 14 KRW N9 N8 SING Y N 15 KRW N9 C SING N N 16 KRW N8 N7 DOUB Y N 17 KRW N7 C6 SING Y N 18 KRW C6 N3 SING Y N 19 KRW N3 C2 DOUB Y N 20 KRW C C16 SING N N 21 KRW C16 C19 SING Y N 22 KRW C16 C17 DOUB Y N 23 KRW C19 C20 DOUB Y N 24 KRW C20 C25 SING Y N 25 KRW C20 C21 SING Y N 26 KRW C25 C24 DOUB Y N 27 KRW C24 C23 SING Y N 28 KRW C23 N22 DOUB Y N 29 KRW N22 C21 SING Y N 30 KRW C21 C18 DOUB Y N 31 KRW C18 C17 SING Y N 32 KRW O28 H28 SING N N 33 KRW C27 H271 SING N N 34 KRW C27 H272 SING N N 35 KRW C26 H261 SING N N 36 KRW C26 H262 SING N N 37 KRW C11 H11 SING N N 38 KRW C14 H14 SING N N 39 KRW C2 H2 SING N N 40 KRW C HC1 SING N N 41 KRW C HC2 SING N N 42 KRW C19 H19 SING N N 43 KRW C17 H17 SING N N 44 KRW C25 H25 SING N N 45 KRW C24 H24 SING N N 46 KRW C23 H23 SING N N 47 KRW C18 H18 SING N N 48 # 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 KRW SMILES ACDLabs 12.01 "OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5" KRW InChI InChI 1.03 "InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2" KRW InChIKey InChI 1.03 PDMUGYOXRHVNMO-UHFFFAOYSA-N KRW SMILES_CANONICAL CACTVS 3.385 "OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2" KRW SMILES CACTVS 3.385 "OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2" KRW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3" KRW SMILES "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3" # 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 KRW "SYSTEMATIC NAME" ACDLabs 12.01 "2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol" KRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KRW "Create component" 2011-08-16 EBI KRW "Modify descriptor" 2014-09-05 RCSB #