data_9XC # _chem_comp.id 9XC _chem_comp.name "3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N9 O3" _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 333.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9XC _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 6AG3 _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 9XC N1 N1 N 0 1 Y N N -28.525 -17.417 2.974 -3.835 0.359 0.988 N1 9XC 1 9XC C2 C1 C 0 1 Y N N -28.471 -16.532 0.748 -1.671 0.398 0.090 C2 9XC 2 9XC C3 C2 C 0 1 Y N N -28.316 -17.598 1.647 -2.649 0.941 0.924 C3 9XC 3 9XC C4 C3 C 0 1 Y N N -28.897 -16.203 3.479 -4.102 -0.725 0.276 C4 9XC 4 9XC C5 C4 C 0 1 Y N N -28.848 -15.293 1.284 -1.993 -0.753 -0.650 C5 9XC 5 9XC C6 C5 C 0 1 N N N -28.076 -16.227 5.805 -6.264 -0.660 1.254 C6 9XC 6 9XC N8 N2 N 0 1 N N N -32.324 -20.660 -2.565 4.088 -3.475 0.532 N8 9XC 7 9XC C9 C6 C 0 1 Y N N -27.789 -16.978 -3.459 2.080 2.211 -0.211 C9 9XC 8 9XC C10 C7 C 0 1 Y N N -27.091 -16.147 -1.375 -0.209 2.403 -0.252 C10 9XC 9 9XC C11 C8 C 0 1 N N N -29.926 -18.332 -3.601 3.170 0.002 0.175 C11 9XC 10 9XC C12 C9 C 0 1 N N N -31.675 -19.942 -3.374 4.181 -2.103 0.529 C12 9XC 11 9XC O3 O1 O 0 1 N N N -29.985 -18.178 -4.796 4.267 0.526 0.200 O3 9XC 12 9XC N6 N3 N 0 1 N N N -30.706 -19.165 -2.899 3.060 -1.336 0.282 N6 9XC 13 9XC N7 N4 N 0 1 N N N -31.966 -19.950 -4.673 5.326 -1.528 0.758 N7 9XC 14 9XC C8 C10 C 0 1 Y N N -28.903 -17.548 -2.840 1.962 0.831 0.027 C8 9XC 15 9XC N3 N5 N 0 1 Y N N -29.103 -17.384 -1.497 0.755 0.273 0.119 N3 9XC 16 9XC N9 N6 N 0 1 N N N -27.518 -17.089 -4.780 3.332 2.789 -0.312 N9 9XC 17 9XC N4 N7 N 0 1 Y N N -26.908 -16.300 -2.708 0.990 2.958 -0.343 N4 9XC 18 9XC N5 N8 N 0 1 N N N -26.135 -15.432 -0.733 -1.343 3.181 -0.390 N5 9XC 19 9XC C1 C11 C 0 1 Y N N -28.221 -16.693 -0.734 -0.330 1.018 -0.013 C1 9XC 20 9XC O2 O2 O 0 1 N N N -28.985 -14.211 0.459 -1.080 -1.319 -1.474 O2 9XC 21 9XC C7 C12 C 0 1 N N N -28.423 -12.951 0.846 -1.488 -2.487 -2.190 C7 9XC 22 9XC N2 N9 N 0 1 Y N N -29.055 -15.148 2.628 -3.207 -1.274 -0.528 N2 9XC 23 9XC O1 O3 O 0 1 N N N -29.115 -16.044 4.835 -5.330 -1.288 0.373 O1 9XC 24 9XC H1 H1 H 0 1 N N N -28.028 -18.571 1.278 -2.441 1.825 1.508 H1 9XC 25 9XC H2 H2 H 0 1 N N N -28.479 -16.049 6.813 -5.862 -0.656 2.267 H2 9XC 26 9XC H3 H3 H 0 1 N N N -27.691 -17.256 5.740 -6.437 0.366 0.928 H3 9XC 27 9XC H4 H4 H 0 1 N N N -27.260 -15.517 5.606 -7.205 -1.210 1.238 H4 9XC 28 9XC H5 H5 H 0 1 N N N -32.105 -20.637 -1.589 3.252 -3.905 0.291 H5 9XC 29 9XC H6 H6 H 0 1 N N N -33.057 -21.252 -2.899 4.857 -4.013 0.776 H6 9XC 30 9XC H7 H7 H 0 1 N N N -30.542 -19.207 -1.913 2.193 -1.761 0.187 H7 9XC 31 9XC H8 H8 H 0 1 N N N -32.723 -20.569 -4.884 6.114 -2.067 0.931 H8 9XC 32 9XC H9 H9 H 0 1 N N N -26.659 -16.621 -4.985 4.126 2.232 -0.303 H9 9XC 33 9XC H10 H10 H 0 1 N N N -27.437 -18.056 -5.023 3.416 3.752 -0.392 H10 9XC 34 9XC H11 H11 H 0 1 N N N -25.441 -15.137 -1.390 -2.219 2.765 -0.400 H11 9XC 35 9XC H12 H12 H 0 1 N N N -26.551 -14.630 -0.304 -1.262 4.144 -0.479 H12 9XC 36 9XC H13 H13 H 0 1 N N N -28.629 -12.202 0.067 -0.664 -2.838 -2.812 H13 9XC 37 9XC H14 H14 H 0 1 N N N -28.873 -12.625 1.796 -1.768 -3.267 -1.483 H14 9XC 38 9XC H15 H15 H 0 1 N N N -27.336 -13.058 0.973 -2.343 -2.245 -2.822 H15 9XC 39 # # 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 9XC O3 C11 DOUB N N 1 9XC N9 C9 SING N N 2 9XC N7 C12 DOUB N N 3 9XC C11 N6 SING N N 4 9XC C11 C8 SING N N 5 9XC C9 C8 DOUB Y N 6 9XC C9 N4 SING Y N 7 9XC C12 N6 SING N N 8 9XC C12 N8 SING N N 9 9XC C8 N3 SING Y N 10 9XC N4 C10 DOUB Y N 11 9XC N3 C1 DOUB Y N 12 9XC C10 C1 SING Y N 13 9XC C10 N5 SING N N 14 9XC C1 C2 SING N N 15 9XC O2 C7 SING N N 16 9XC O2 C5 SING N N 17 9XC C2 C5 DOUB Y N 18 9XC C2 C3 SING Y N 19 9XC C5 N2 SING Y N 20 9XC C3 N1 DOUB Y N 21 9XC N2 C4 DOUB Y N 22 9XC N1 C4 SING Y N 23 9XC C4 O1 SING N N 24 9XC O1 C6 SING N N 25 9XC C3 H1 SING N N 26 9XC C6 H2 SING N N 27 9XC C6 H3 SING N N 28 9XC C6 H4 SING N N 29 9XC N8 H5 SING N N 30 9XC N8 H6 SING N N 31 9XC N6 H7 SING N N 32 9XC N7 H8 SING N N 33 9XC N9 H9 SING N N 34 9XC N9 H10 SING N N 35 9XC N5 H11 SING N N 36 9XC N5 H12 SING N N 37 9XC C7 H13 SING N N 38 9XC C7 H14 SING N N 39 9XC C7 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 9XC InChI InChI 1.03 "InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)" 9XC InChIKey InChI 1.03 CDFUEJXDMOJTBY-UHFFFAOYSA-N 9XC SMILES_CANONICAL CACTVS 3.385 "COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N" 9XC SMILES CACTVS 3.385 "COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N" 9XC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N)N" 9XC SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(cnc(n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N" # _pdbx_chem_comp_identifier.comp_id 9XC _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-(2,4-dimethoxypyrimidin-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 9XC "Create component" 2018-08-22 PDBJ 9XC "Initial release" 2019-09-18 RCSB ##