data_MVG # _chem_comp.id MVG _chem_comp.name "4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-26 _chem_comp.pdbx_modified_date 2018-03-16 _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 373.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVG _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 4MVG _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 MVG O2 O2 O 0 1 N N N -38.457 3.512 3.556 -6.876 1.369 0.168 O2 MVG 1 MVG C17 C17 C 0 1 N N N -38.523 3.001 2.455 -5.597 1.764 0.322 C17 MVG 2 MVG O1 O1 O 0 1 N N N -37.518 2.968 1.633 -5.346 2.925 0.575 O1 MVG 3 MVG C16 C16 C 0 1 Y N N -39.816 2.487 1.928 -4.500 0.785 0.183 C16 MVG 4 MVG C15 C15 C 0 1 Y N N -39.937 2.077 0.603 -4.787 -0.550 -0.114 C15 MVG 5 MVG C14 C14 C 0 1 Y N N -41.172 1.721 0.086 -3.764 -1.461 -0.244 C14 MVG 6 MVG C18 C18 C 0 1 Y N N -40.955 2.492 2.728 -3.174 1.194 0.343 C18 MVG 7 MVG C19 C19 C 0 1 Y N N -42.185 2.124 2.208 -2.152 0.281 0.213 C19 MVG 8 MVG C13 C13 C 0 1 Y N N -42.317 1.736 0.876 -2.440 -1.053 -0.078 C13 MVG 9 MVG C12 C12 C 0 1 Y N N -43.634 1.342 0.315 -1.339 -2.036 -0.218 C12 MVG 10 MVG N4 N4 N 0 1 Y N N -43.678 1.171 -1.017 -0.086 -1.673 0.042 N4 MVG 11 MVG C20 C20 C 0 1 Y N N -44.802 1.224 1.086 -1.615 -3.342 -0.616 C20 MVG 12 MVG N5 N5 N 0 1 Y N N -45.993 0.984 0.511 -0.634 -4.218 -0.739 N5 MVG 13 MVG C21 C21 C 0 1 Y N N -46.038 0.856 -0.824 0.611 -3.859 -0.486 C21 MVG 14 MVG C11 C11 C 0 1 Y N N -44.866 0.954 -1.584 0.895 -2.556 -0.083 C11 MVG 15 MVG N3 N3 N 0 1 Y N N -44.904 0.958 -3.013 2.211 -2.180 0.188 N3 MVG 16 MVG C6 C6 C 0 1 Y N N -43.949 1.378 -3.915 2.706 -0.900 0.116 C6 MVG 17 MVG C5 C5 C 0 1 Y N N -42.637 1.806 -3.752 2.147 0.331 -0.211 C5 MVG 18 MVG N2 N2 N 0 1 Y N N -46.110 0.692 -3.655 3.237 -3.044 0.582 N2 MVG 19 MVG C10 C10 C 0 1 Y N N -45.908 0.969 -4.926 4.343 -2.377 0.755 C10 MVG 20 MVG C7 C7 C 0 1 Y N N -44.585 1.420 -5.174 4.068 -0.972 0.468 C7 MVG 21 MVG C8 C8 C 0 1 Y N N -43.869 1.922 -6.269 4.847 0.191 0.481 C8 MVG 22 MVG C9 C9 C 0 1 Y N N -42.564 2.365 -6.110 4.285 1.388 0.153 C9 MVG 23 MVG C4 C4 C 0 1 Y N N -41.949 2.314 -4.852 2.934 1.468 -0.189 C4 MVG 24 MVG N1 N1 N 0 1 N N N -40.660 2.807 -4.651 2.375 2.704 -0.521 N1 MVG 25 MVG C2 C2 C 0 1 N N N -39.793 2.639 -3.448 3.206 3.911 -0.511 C2 MVG 26 MVG C3 C3 C 0 1 N N N -39.367 1.189 -3.302 2.606 4.952 -1.458 C3 MVG 27 MVG C1 C1 C 0 1 N N N -38.608 3.576 -3.584 3.259 4.481 0.908 C1 MVG 28 MVG H1 H1 H 0 1 N N N -37.584 3.861 3.692 -7.559 2.046 0.268 H1 MVG 29 MVG H2 H2 H 0 1 N N N -39.061 2.036 -0.027 -5.812 -0.866 -0.242 H2 MVG 30 MVG H3 H3 H 0 1 N N N -41.247 1.426 -0.950 -3.986 -2.493 -0.473 H3 MVG 31 MVG H4 H4 H 0 1 N N N -40.879 2.786 3.765 -2.950 2.226 0.568 H4 MVG 32 MVG H5 H5 H 0 1 N N N -43.057 2.138 2.846 -1.126 0.596 0.336 H5 MVG 33 MVG H6 H6 H 0 1 N N N -44.742 1.328 2.159 -2.633 -3.639 -0.823 H6 MVG 34 MVG H7 H7 H 0 1 N N N -46.983 0.676 -1.315 1.411 -4.578 -0.588 H7 MVG 35 MVG H8 H8 H 0 1 N N N -42.157 1.746 -2.786 1.104 0.398 -0.482 H8 MVG 36 MVG H9 H9 H 0 1 N N N -46.662 0.865 -5.692 5.293 -2.790 1.059 H9 MVG 37 MVG H10 H10 H 0 1 N N N -44.336 1.964 -7.242 5.893 0.138 0.744 H10 MVG 38 MVG H11 H11 H 0 1 N N N -42.020 2.751 -6.959 4.888 2.284 0.164 H11 MVG 39 MVG H12 H12 H 0 1 N N N -40.123 2.429 -5.405 1.436 2.764 -0.760 H12 MVG 40 MVG H13 H13 H 0 1 N N N -40.366 2.927 -2.554 4.215 3.660 -0.839 H13 MVG 41 MVG H14 H14 H 0 1 N N N -38.729 1.081 -2.412 1.597 5.202 -1.130 H14 MVG 42 MVG H15 H15 H 0 1 N N N -40.259 0.554 -3.193 3.224 5.849 -1.450 H15 MVG 43 MVG H16 H16 H 0 1 N N N -38.804 0.881 -4.195 2.568 4.545 -2.468 H16 MVG 44 MVG H17 H17 H 0 1 N N N -37.953 3.470 -2.707 3.877 5.379 0.915 H17 MVG 45 MVG H18 H18 H 0 1 N N N -38.044 3.325 -4.495 2.250 4.732 1.236 H18 MVG 46 MVG H19 H19 H 0 1 N N N -38.967 4.614 -3.650 3.686 3.740 1.582 H19 MVG 47 # 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 MVG C8 C9 DOUB Y N 1 MVG C8 C7 SING Y N 2 MVG C9 C4 SING Y N 3 MVG C7 C10 SING Y N 4 MVG C7 C6 DOUB Y N 5 MVG C10 N2 DOUB Y N 6 MVG C4 N1 SING N N 7 MVG C4 C5 DOUB Y N 8 MVG N1 C2 SING N N 9 MVG C6 C5 SING Y N 10 MVG C6 N3 SING Y N 11 MVG N2 N3 SING Y N 12 MVG C1 C2 SING N N 13 MVG C2 C3 SING N N 14 MVG N3 C11 SING N N 15 MVG C11 N4 DOUB Y N 16 MVG C11 C21 SING Y N 17 MVG N4 C12 SING Y N 18 MVG C21 N5 DOUB Y N 19 MVG C14 C15 DOUB Y N 20 MVG C14 C13 SING Y N 21 MVG C12 C13 SING N N 22 MVG C12 C20 DOUB Y N 23 MVG N5 C20 SING Y N 24 MVG C15 C16 SING Y N 25 MVG C13 C19 DOUB Y N 26 MVG O1 C17 DOUB N N 27 MVG C16 C17 SING N N 28 MVG C16 C18 DOUB Y N 29 MVG C19 C18 SING Y N 30 MVG C17 O2 SING N N 31 MVG O2 H1 SING N N 32 MVG C15 H2 SING N N 33 MVG C14 H3 SING N N 34 MVG C18 H4 SING N N 35 MVG C19 H5 SING N N 36 MVG C20 H6 SING N N 37 MVG C21 H7 SING N N 38 MVG C5 H8 SING N N 39 MVG C10 H9 SING N N 40 MVG C8 H10 SING N N 41 MVG C9 H11 SING N N 42 MVG N1 H12 SING N N 43 MVG C2 H13 SING N N 44 MVG C3 H14 SING N N 45 MVG C3 H15 SING N N 46 MVG C3 H16 SING N N 47 MVG C1 H17 SING N N 48 MVG C1 H18 SING N N 49 MVG C1 H19 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 MVG SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C" MVG InChI InChI 1.03 "InChI=1S/C21H19N5O2/c1-13(2)24-17-8-7-16-10-23-26(19(16)9-17)20-12-22-11-18(25-20)14-3-5-15(6-4-14)21(27)28/h3-13,24H,1-2H3,(H,27,28)" MVG InChIKey InChI 1.03 RJXWGPDMMDILGJ-UHFFFAOYSA-N MVG SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1" MVG SMILES CACTVS 3.385 "CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1" MVG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O" MVG SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O" # 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 MVG "SYSTEMATIC NAME" ACDLabs 12.01 "4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid" MVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[6-[6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVG "Create component" 2013-09-26 RCSB MVG "Initial release" 2018-03-21 RCSB #