data_9X9 # _chem_comp.id 9X9 _chem_comp.name "3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-22 _chem_comp.pdbx_modified_date 2019-09-13 _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 303.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9X9 _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 6AG2 _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 9X9 C4 C1 C 0 1 Y N N 29.371 16.237 -10.229 -1.964 -2.086 0.119 C4 9X9 1 9X9 C3 C2 C 0 1 Y N N 30.423 16.580 -11.091 -1.811 -0.691 0.049 C3 9X9 2 9X9 C2 C3 C 0 1 Y N N 29.134 15.862 -12.926 0.474 -0.941 0.004 C2 9X9 3 9X9 O2 O1 O 0 1 N N N 28.841 15.296 -18.431 5.524 1.269 -0.227 O2 9X9 4 9X9 C1 C4 C 0 1 Y N N 28.090 15.557 -12.055 0.320 -2.340 0.080 C1 9X9 5 9X9 O1 O2 O 0 1 N N N 31.962 17.162 -9.505 -4.105 -0.298 0.191 O1 9X9 6 9X9 C11 C5 C 0 1 N N N 29.315 16.447 -19.108 5.773 2.405 0.603 C11 9X9 7 9X9 C9 C6 C 0 1 Y N N 28.920 15.450 -17.083 4.284 0.726 -0.170 C9 9X9 8 9X9 N9 N1 N 0 1 Y N N 29.689 16.399 -16.525 4.009 -0.328 -0.922 N9 9X9 9 9X9 C10 C7 C 0 1 Y N N 29.773 16.547 -15.135 2.812 -0.886 -0.895 C10 9X9 10 9X9 N8 N2 N 0 1 Y N N 28.214 14.620 -16.310 3.385 1.263 0.640 N8 9X9 11 9X9 C8 C8 C 0 1 Y N N 28.272 14.724 -14.919 2.164 0.763 0.724 C8 9X9 12 9X9 C5 C9 C 0 1 Y N N 29.051 15.703 -14.311 1.831 -0.347 -0.058 C5 9X9 13 9X9 N2 N3 N 0 1 Y N N 30.268 16.351 -12.410 -0.591 -0.157 -0.007 N2 9X9 14 9X9 N3 N4 N 0 1 N N N 26.961 15.072 -12.584 1.434 -3.158 0.092 N3 9X9 15 9X9 N1 N5 N 0 1 Y N N 28.221 15.735 -10.719 -0.893 -2.872 0.135 N1 9X9 16 9X9 N4 N6 N 0 1 N N N 29.516 16.435 -8.912 -3.228 -2.641 0.177 N4 9X9 17 9X9 C6 C10 C 0 1 N N N 31.673 17.066 -10.691 -2.998 0.181 0.036 C6 9X9 18 9X9 N5 N7 N 0 1 N N N 32.618 17.327 -11.624 -2.857 1.508 -0.147 N5 9X9 19 9X9 C7 C11 C 0 1 N N N 33.878 17.700 -11.373 -3.969 2.325 -0.159 C7 9X9 20 9X9 N7 N8 N 0 1 N N N 34.698 17.974 -12.386 -5.155 1.813 0.006 N7 9X9 21 9X9 N6 N9 N 0 1 N N N 34.343 17.808 -10.103 -3.826 3.680 -0.346 N6 9X9 22 9X9 H1 H1 H 0 1 N N N 29.238 16.292 -20.194 5.089 3.210 0.333 H1 9X9 23 9X9 H2 H2 H 0 1 N N N 28.709 17.318 -18.819 5.620 2.134 1.647 H2 9X9 24 9X9 H3 H3 H 0 1 N N N 30.366 16.625 -18.837 6.801 2.740 0.462 H3 9X9 25 9X9 H4 H4 H 0 1 N N N 30.399 17.317 -14.708 2.595 -1.746 -1.512 H4 9X9 26 9X9 H5 H5 H 0 1 N N N 27.706 14.037 -14.308 1.436 1.206 1.386 H5 9X9 27 9X9 H6 H6 H 0 1 N N N 26.302 14.888 -11.854 2.318 -2.775 -0.018 H6 9X9 28 9X9 H7 H7 H 0 1 N N N 26.576 15.742 -13.219 1.331 -4.115 0.210 H7 9X9 29 9X9 H8 H8 H 0 1 N N N 28.679 16.159 -8.439 -4.007 -2.066 0.248 H8 9X9 30 9X9 H9 H9 H 0 1 N N N 30.284 15.890 -8.576 -3.338 -3.604 0.145 H9 9X9 31 9X9 H10 H10 H 0 1 N N N 32.352 17.233 -12.583 -1.974 1.890 -0.271 H10 9X9 32 9X9 H11 H11 H 0 1 N N N 35.608 18.241 -12.069 -5.937 2.387 -0.002 H11 9X9 33 9X9 H12 H12 H 0 1 N N N 33.740 17.607 -9.331 -2.942 4.061 -0.470 H12 9X9 34 9X9 H13 H13 H 0 1 N N N 35.289 18.089 -9.939 -4.607 4.254 -0.355 H13 9X9 35 # # 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 9X9 C11 O2 SING N N 1 9X9 O2 C9 SING N N 2 9X9 C9 N9 DOUB Y N 3 9X9 C9 N8 SING Y N 4 9X9 N9 C10 SING Y N 5 9X9 N8 C8 DOUB Y N 6 9X9 C10 C5 DOUB Y N 7 9X9 C8 C5 SING Y N 8 9X9 C5 C2 SING N N 9 9X9 C2 N2 DOUB Y N 10 9X9 C2 C1 SING Y N 11 9X9 N3 C1 SING N N 12 9X9 N2 C3 SING Y N 13 9X9 N7 C7 DOUB N N 14 9X9 C1 N1 DOUB Y N 15 9X9 N5 C7 SING N N 16 9X9 N5 C6 SING N N 17 9X9 C7 N6 SING N N 18 9X9 C3 C6 SING N N 19 9X9 C3 C4 DOUB Y N 20 9X9 N1 C4 SING Y N 21 9X9 C6 O1 DOUB N N 22 9X9 C4 N4 SING N N 23 9X9 C11 H1 SING N N 24 9X9 C11 H2 SING N N 25 9X9 C11 H3 SING N N 26 9X9 C10 H4 SING N N 27 9X9 C8 H5 SING N N 28 9X9 N3 H6 SING N N 29 9X9 N3 H7 SING N N 30 9X9 N4 H8 SING N N 31 9X9 N4 H9 SING N N 32 9X9 N5 H10 SING N N 33 9X9 N7 H11 SING N N 34 9X9 N6 H12 SING N N 35 9X9 N6 H13 SING N N 36 # # 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 9X9 InChI InChI 1.03 "InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)" 9X9 InChIKey InChI 1.03 XFGYFQDKMRBURI-UHFFFAOYSA-N 9X9 SMILES_CANONICAL CACTVS 3.385 "COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N" 9X9 SMILES CACTVS 3.385 "COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N" 9X9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2)OC)N)N" 9X9 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N" # _pdbx_chem_comp_identifier.comp_id 9X9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-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 9X9 "Create component" 2018-08-22 PDBJ 9X9 "Initial release" 2019-09-18 RCSB ##