data_RFG # _chem_comp.id RFG _chem_comp.name "3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-11 _chem_comp.pdbx_modified_date 2020-05-01 _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 405.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RFG _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 6VRE _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 RFG C4 C1 C 0 1 N N N -2.214 4.578 -26.088 0.190 -0.248 0.015 C4 RFG 1 RFG C14 C2 C 0 1 N N N -5.443 9.501 -22.446 -3.814 2.198 -2.007 C14 RFG 2 RFG C5 C3 C 0 1 Y N N -3.623 4.574 -24.049 -1.424 -1.988 -0.060 C5 RFG 3 RFG C6 C4 C 0 1 Y N N -4.898 5.071 -22.199 -3.671 -1.466 0.109 C6 RFG 4 RFG C11 C5 C 0 1 Y N N -5.577 7.894 -20.031 -5.823 1.438 0.173 C11 RFG 5 RFG C7 C6 C 0 1 Y N N -5.458 3.804 -22.208 -4.024 -2.813 0.052 C7 RFG 6 RFG C8 C7 C 0 1 Y N N -5.062 2.908 -23.182 -3.027 -3.769 -0.064 C8 RFG 7 RFG C9 C8 C 0 1 Y N N -4.135 3.275 -24.129 -1.709 -3.348 -0.121 C9 RFG 8 RFG C10 C9 C 0 1 Y N N -5.276 6.056 -21.167 -4.726 -0.437 0.234 C10 RFG 9 RFG C12 C10 C 0 1 N N N -4.572 8.257 -22.283 -3.446 1.560 -0.666 C12 RFG 10 RFG C13 C11 C 0 1 N N N -3.086 8.543 -22.137 -2.974 2.645 0.303 C13 RFG 11 RFG N1 N1 N 0 1 Y N N -0.005 6.281 -28.382 3.792 0.184 0.048 N1 RFG 12 RFG N2 N2 N 0 1 Y N N -0.413 7.367 -27.623 3.360 1.508 0.189 N2 RFG 13 RFG C3 C12 C 0 1 Y N N -0.578 5.143 -27.939 2.711 -0.613 -0.032 C3 RFG 14 RFG N3 N3 N 0 1 N N N -2.684 5.111 -24.939 -0.100 -1.557 -0.122 N3 RFG 15 RFG C1 C13 C 0 1 Y N N -1.263 6.892 -26.730 2.052 1.529 0.196 C1 RFG 16 RFG C15 C14 C 0 1 N N N -1.583 9.076 -25.951 1.941 3.890 0.445 C15 RFG 17 RFG C16 C15 C 0 1 Y N N 0.911 6.453 -29.442 5.122 -0.238 -0.007 C16 RFG 18 RFG C17 C16 C 0 1 Y N N 1.740 5.697 -31.439 6.665 -1.923 -0.195 C17 RFG 19 RFG C18 C17 C 0 1 Y N N 2.640 6.728 -31.451 7.688 -0.997 -0.105 C18 RFG 20 RFG C19 C18 C 0 1 Y N N 1.822 7.489 -29.464 6.154 0.691 0.088 C19 RFG 21 RFG C2 C19 C 0 1 Y N N -1.398 5.499 -26.888 1.593 0.194 0.057 C2 RFG 22 RFG N4 N4 N 0 1 Y N N -3.980 5.444 -23.106 -2.396 -1.098 0.052 N4 RFG 23 RFG N5 N5 N 0 1 Y N N -5.090 7.411 -21.213 -4.620 0.884 -0.109 N5 RFG 24 RFG N6 N6 N 0 1 Y N N -6.020 6.913 -19.297 -6.589 0.495 0.653 N6 RFG 25 RFG N7 N7 N 0 1 Y N N -5.822 5.735 -20.016 -5.947 -0.619 0.687 N7 RFG 26 RFG N8 N8 N 0 1 Y N N 0.876 5.547 -30.433 5.405 -1.527 -0.144 N8 RFG 27 RFG N9 N9 N 0 1 Y N N 2.688 7.633 -30.466 7.409 0.288 0.037 N9 RFG 28 RFG O1 O1 O 0 1 N N N -2.432 3.427 -26.451 -0.708 0.568 0.099 O1 RFG 29 RFG O2 O2 O 0 1 N N N -1.872 7.679 -25.836 1.272 2.634 0.315 O2 RFG 30 RFG H1 H1 H 0 1 N N N -6.497 9.201 -22.544 -4.150 1.425 -2.698 H1 RFG 31 RFG H2 H2 H 0 1 N N N -5.327 10.148 -21.564 -4.614 2.924 -1.857 H2 RFG 32 RFG H3 H3 H 0 1 N N N -5.133 10.050 -23.347 -2.941 2.701 -2.422 H3 RFG 33 RFG H4 H4 H 0 1 N N N -5.592 8.936 -19.747 -6.098 2.473 0.031 H4 RFG 34 RFG H5 H5 H 0 1 N N N -6.191 3.522 -21.467 -5.062 -3.109 0.099 H5 RFG 35 RFG H6 H6 H 0 1 N N N -5.483 1.914 -23.200 -3.273 -4.819 -0.110 H6 RFG 36 RFG H7 H7 H 0 1 N N N -3.816 2.590 -24.901 -0.910 -4.069 -0.212 H7 RFG 37 RFG H8 H8 H 0 1 N N N -4.681 7.687 -23.218 -2.647 0.835 -0.817 H8 RFG 38 RFG H9 H9 H 0 1 N N N -2.539 7.595 -22.025 -3.774 3.371 0.453 H9 RFG 39 RFG H10 H10 H 0 1 N N N -2.725 9.072 -23.031 -2.712 2.191 1.258 H10 RFG 40 RFG H11 H11 H 0 1 N N N -2.919 9.169 -21.248 -2.101 3.148 -0.112 H11 RFG 41 RFG H12 H12 H 0 1 N N N -0.425 4.148 -28.330 2.716 -1.687 -0.146 H12 RFG 42 RFG H13 H13 H 0 1 N N N -2.313 6.006 -24.691 0.612 -2.200 -0.263 H13 RFG 43 RFG H14 H14 H 0 1 N N N -2.131 9.629 -25.174 1.202 4.687 0.532 H14 RFG 44 RFG H15 H15 H 0 1 N N N -0.502 9.238 -25.824 2.568 3.877 1.336 H15 RFG 45 RFG H16 H16 H 0 1 N N N -1.893 9.434 -26.944 2.561 4.063 -0.434 H16 RFG 46 RFG H17 H17 H 0 1 N N N 1.729 4.993 -32.258 6.896 -2.972 -0.306 H17 RFG 47 RFG H18 H18 H 0 1 N N N 3.330 6.814 -32.277 8.716 -1.324 -0.147 H18 RFG 48 RFG H19 H19 H 0 1 N N N 1.833 8.199 -28.650 5.927 1.740 0.204 H19 RFG 49 # # 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 RFG C18 C17 DOUB Y N 1 RFG C18 N9 SING Y N 2 RFG C17 N8 SING Y N 3 RFG N9 C19 DOUB Y N 4 RFG N8 C16 DOUB Y N 5 RFG C19 C16 SING Y N 6 RFG C16 N1 SING N N 7 RFG N1 C3 SING Y N 8 RFG N1 N2 SING Y N 9 RFG C3 C2 DOUB Y N 10 RFG N2 C1 DOUB Y N 11 RFG C2 C1 SING Y N 12 RFG C2 C4 SING N N 13 RFG C1 O2 SING N N 14 RFG O1 C4 DOUB N N 15 RFG C4 N3 SING N N 16 RFG C15 O2 SING N N 17 RFG N3 C5 SING N N 18 RFG C9 C5 DOUB Y N 19 RFG C9 C8 SING Y N 20 RFG C5 N4 SING Y N 21 RFG C8 C7 DOUB Y N 22 RFG N4 C6 DOUB Y N 23 RFG C14 C12 SING N N 24 RFG C12 C13 SING N N 25 RFG C12 N5 SING N N 26 RFG C7 C6 SING Y N 27 RFG C6 C10 SING N N 28 RFG N5 C10 SING Y N 29 RFG N5 C11 SING Y N 30 RFG C10 N7 DOUB Y N 31 RFG C11 N6 DOUB Y N 32 RFG N7 N6 SING Y N 33 RFG C14 H1 SING N N 34 RFG C14 H2 SING N N 35 RFG C14 H3 SING N N 36 RFG C11 H4 SING N N 37 RFG C7 H5 SING N N 38 RFG C8 H6 SING N N 39 RFG C9 H7 SING N N 40 RFG C12 H8 SING N N 41 RFG C13 H9 SING N N 42 RFG C13 H10 SING N N 43 RFG C13 H11 SING N N 44 RFG C3 H12 SING N N 45 RFG N3 H13 SING N N 46 RFG C15 H14 SING N N 47 RFG C15 H15 SING N N 48 RFG C15 H16 SING N N 49 RFG C17 H17 SING N N 50 RFG C18 H18 SING N N 51 RFG C19 H19 SING N N 52 # # 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 RFG SMILES ACDLabs 12.01 "C(Nc2nc(c1nncn1C(C)C)ccc2)(c3cn(nc3OC)c4cnccn4)=O" RFG InChI InChI 1.03 "InChI=1S/C19H19N9O2/c1-12(2)27-11-22-25-17(27)14-5-4-6-15(23-14)24-18(29)13-10-28(26-19(13)30-3)16-9-20-7-8-21-16/h4-12H,1-3H3,(H,23,24,29)" RFG InChIKey InChI 1.03 FTPVMITWJIXRGQ-UHFFFAOYSA-N RFG SMILES_CANONICAL CACTVS 3.385 "COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4" RFG SMILES CACTVS 3.385 "COc1nn(cc1C(=O)Nc2cccc(n2)c3nncn3C(C)C)c4cnccn4" RFG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4" RFG SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnnc1c2cccc(n2)NC(=O)c3cn(nc3OC)c4cnccn4" # # 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 RFG "SYSTEMATIC NAME" ACDLabs 12.01 "3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide" RFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-methoxy-~{N}-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]-1-pyrazin-2-yl-pyrazole-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RFG "Create component" 2020-02-11 RCSB RFG "Initial release" 2020-05-06 RCSB ##