data_2WG # _chem_comp.id 2WG _chem_comp.name "2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-11 _chem_comp.pdbx_modified_date 2015-04-03 _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 313.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2WG _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 4PTG _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 2WG C1 C1 C 0 1 N N N 5.016 0.062 32.441 4.175 2.817 0.217 C1 2WG 1 2WG O2 O2 O 0 1 N N N 5.650 -1.186 32.840 4.549 1.439 0.154 O2 2WG 2 2WG C3 C3 C 0 1 Y N N 5.406 -1.704 34.044 3.548 0.534 0.064 C3 2WG 3 2WG C4 C4 C 0 1 Y N N 5.985 -2.906 34.467 3.831 -0.844 -0.001 C4 2WG 4 2WG C5 C5 C 0 1 Y N N 5.687 -3.402 35.716 2.757 -1.737 -0.094 C5 2WG 5 2WG N6 N6 N 0 1 Y N N 4.841 -2.725 36.505 1.527 -1.259 -0.115 N6 2WG 6 2WG C7 C7 C 0 1 Y N N 4.275 -1.581 36.095 1.298 0.047 -0.051 C7 2WG 7 2WG N8 N8 N 0 1 Y N N 4.560 -1.067 34.881 2.282 0.929 0.042 N8 2WG 8 2WG C9 C9 C 0 1 Y N N 3.375 -0.861 37.032 -0.104 0.533 -0.079 C9 2WG 9 2WG C10 C10 C 0 1 Y N N 2.993 -1.453 38.232 -0.390 1.901 -0.014 C10 2WG 10 2WG C11 C11 C 0 1 Y N N 2.173 -0.732 39.097 -1.706 2.315 -0.043 C11 2WG 11 2WG N12 N12 N 0 1 Y N N 1.779 0.527 38.788 -2.690 1.441 -0.131 N12 2WG 12 2WG C13 C13 C 0 1 Y N N 2.169 1.131 37.639 -2.466 0.138 -0.195 C13 2WG 13 2WG C14 C14 C 0 1 Y N N 2.983 0.439 36.750 -1.170 -0.361 -0.178 C14 2WG 14 2WG N15 N15 N 0 1 N N N 1.759 2.389 37.384 -3.543 -0.743 -0.286 N15 2WG 15 2WG C16 C16 C 0 1 N N N 1.937 3.227 36.343 -4.805 -0.276 -0.200 C16 2WG 16 2WG O17 O17 O 0 1 N N N 2.497 2.887 35.302 -5.007 0.918 -0.136 O17 2WG 17 2WG C18 C18 C 0 1 N N N 1.420 4.647 36.456 -5.964 -1.239 -0.184 C18 2WG 18 2WG C19 C19 C 0 1 N N N 0.971 5.326 35.155 -7.372 -0.647 -0.082 C19 2WG 19 2WG C20 C20 C 0 1 N N N 2.285 5.744 35.823 -6.756 -1.369 1.119 C20 2WG 20 2WG C21 C21 C 0 1 N N N 6.951 -3.689 33.650 5.222 -1.334 0.025 C21 2WG 21 2WG O22 O22 O 0 1 N N N 7.453 -4.694 34.127 6.143 -0.544 0.105 O22 2WG 22 2WG N23 N23 N 0 1 N N N 7.319 -3.266 32.436 5.472 -2.656 -0.039 N23 2WG 23 2WG H1 H1 H 0 1 N N N 5.337 0.328 31.423 5.071 3.434 0.286 H1 2WG 24 2WG H2 H2 H 0 1 N N N 3.923 -0.059 32.461 3.620 3.083 -0.682 H2 2WG 25 2WG H3 H3 H 0 1 N N N 5.309 0.861 33.138 3.550 2.984 1.094 H3 2WG 26 2WG H4 H4 H 0 1 N N N 6.130 -4.326 36.056 2.932 -2.801 -0.147 H4 2WG 27 2WG H5 H5 H 0 1 N N N 3.325 -2.449 38.487 0.409 2.625 0.058 H5 2WG 28 2WG H6 H6 H 0 1 N N N 1.848 -1.181 40.024 -1.933 3.369 0.007 H6 2WG 29 2WG H7 H7 H 0 1 N N N 3.311 0.915 35.838 -0.991 -1.424 -0.235 H7 2WG 30 2WG H8 H8 H 0 1 N N N 1.208 2.783 38.120 -3.384 -1.691 -0.412 H8 2WG 31 2WG H9 H9 H 0 1 N N N 0.870 4.912 37.371 -5.838 -2.137 -0.788 H9 2WG 32 2WG H10 H10 H 0 1 N N N 0.109 6.010 35.160 -7.459 0.438 -0.027 H10 2WG 33 2WG H11 H11 H 0 1 N N N 0.989 4.767 34.208 -8.172 -1.157 -0.619 H11 2WG 34 2WG H12 H12 H 0 1 N N N 3.246 5.485 35.355 -7.151 -2.353 1.372 H12 2WG 35 2WG H13 H13 H 0 1 N N N 2.367 6.728 36.308 -6.438 -0.758 1.964 H13 2WG 36 2WG H14 H14 H 0 1 N N N 8.007 -3.773 31.917 6.387 -2.978 -0.021 H14 2WG 37 2WG H15 H15 H 0 1 N N N 6.906 -2.442 32.047 4.738 -3.287 -0.102 H15 2WG 38 # 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 2WG N23 C21 SING N N 1 2WG C1 O2 SING N N 2 2WG O2 C3 SING N N 3 2WG C21 O22 DOUB N N 4 2WG C21 C4 SING N N 5 2WG C3 C4 DOUB Y N 6 2WG C3 N8 SING Y N 7 2WG C4 C5 SING Y N 8 2WG N8 C7 DOUB Y N 9 2WG C19 C20 SING N N 10 2WG C19 C18 SING N N 11 2WG O17 C16 DOUB N N 12 2WG C5 N6 DOUB Y N 13 2WG C20 C18 SING N N 14 2WG C7 N6 SING Y N 15 2WG C7 C9 SING N N 16 2WG C16 C18 SING N N 17 2WG C16 N15 SING N N 18 2WG C14 C9 DOUB Y N 19 2WG C14 C13 SING Y N 20 2WG C9 C10 SING Y N 21 2WG N15 C13 SING N N 22 2WG C13 N12 DOUB Y N 23 2WG C10 C11 DOUB Y N 24 2WG N12 C11 SING Y N 25 2WG C1 H1 SING N N 26 2WG C1 H2 SING N N 27 2WG C1 H3 SING N N 28 2WG C5 H4 SING N N 29 2WG C10 H5 SING N N 30 2WG C11 H6 SING N N 31 2WG C14 H7 SING N N 32 2WG N15 H8 SING N N 33 2WG C18 H9 SING N N 34 2WG C19 H10 SING N N 35 2WG C19 H11 SING N N 36 2WG C20 H12 SING N N 37 2WG C20 H13 SING N N 38 2WG N23 H14 SING N N 39 2WG N23 H15 SING N N 40 # 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 2WG SMILES ACDLabs 12.01 "O=C(Nc1nccc(c1)c2nc(OC)c(cn2)C(=O)N)C3CC3" 2WG InChI InChI 1.03 "InChI=1S/C15H15N5O3/c1-23-15-10(12(16)21)7-18-13(20-15)9-4-5-17-11(6-9)19-14(22)8-2-3-8/h4-8H,2-3H2,1H3,(H2,16,21)(H,17,19,22)" 2WG InChIKey InChI 1.03 FGIRBKPXCMZGGV-UHFFFAOYSA-N 2WG SMILES_CANONICAL CACTVS 3.385 "COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2" 2WG SMILES CACTVS 3.385 "COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2" 2WG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N" 2WG SMILES "OpenEye OEToolkits" 1.7.6 "COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N" # 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 2WG "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide" 2WG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-pyrimidine-5-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 2WG "Create component" 2014-03-11 RCSB 2WG "Initial release" 2015-04-08 RCSB #