data_H55 # _chem_comp.id H55 _chem_comp.name "3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-14 _chem_comp.pdbx_modified_date 2019-08-09 _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 275.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H55 _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 6AG7 _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 H55 O1 O1 O 0 1 N N N 31.707 16.971 -23.717 -3.464 -0.732 -0.199 O1 H55 1 H55 C7 C1 C 0 1 N N N 31.446 16.857 -24.903 -2.446 -0.085 -0.044 C7 H55 2 H55 N4 N1 N 0 1 N N N 32.304 17.134 -25.906 -2.515 1.250 0.128 N4 H55 3 H55 C8 C2 C 0 1 N N N 33.553 17.583 -25.783 -3.741 1.883 0.130 C8 H55 4 H55 N6 N2 N 0 1 N N N 34.218 17.838 -26.833 -4.832 1.191 -0.036 N6 H55 5 H55 N5 N3 N 0 1 N N N 34.094 17.786 -24.588 -3.812 3.245 0.305 N5 H55 6 H55 C6 C3 C 0 1 Y N N 30.093 16.326 -25.270 -1.137 -0.761 -0.040 C6 H55 7 H55 N3 N4 N 0 1 Y N N 29.848 16.038 -26.570 -0.015 -0.043 0.022 N3 H55 8 H55 C9 C4 C 0 1 Y N N 29.103 16.061 -24.326 -1.071 -2.163 -0.095 C9 H55 9 H55 N7 N5 N 0 1 N N N 29.271 16.306 -22.995 -2.234 -2.908 -0.154 N7 H55 10 H55 N8 N6 N 0 1 Y N N 27.926 15.556 -24.761 0.109 -2.772 -0.091 N8 H55 11 H55 C10 C5 C 0 1 Y N N 27.677 15.281 -26.073 1.224 -2.058 -0.035 C10 H55 12 H55 N9 N7 N 0 1 N N N 26.442 14.782 -26.312 2.452 -2.693 -0.032 N9 H55 13 H55 C5 C6 C 0 1 Y N N 28.672 15.529 -27.034 1.158 -0.651 0.025 C5 H55 14 H55 C4 C7 C 0 1 Y N N 28.610 15.318 -28.436 2.406 0.147 0.094 C4 H55 15 H55 C1 C8 C 0 1 Y N N 27.604 14.815 -29.271 2.615 1.369 -0.479 C1 H55 16 H55 C3 C9 C 0 1 Y N N 29.675 15.614 -29.291 3.590 -0.214 0.767 C3 H55 17 H55 N2 N8 N 0 1 Y N N 29.361 15.318 -30.570 4.462 0.744 0.597 N2 H55 18 H55 N1 N9 N 0 1 Y N N 28.063 14.826 -30.521 3.874 1.748 -0.181 N1 H55 19 H55 C2 C10 C 0 1 N N N 27.473 14.426 -31.828 4.517 2.997 -0.600 C2 H55 20 H55 H1 H1 H 0 1 N N N 31.969 16.988 -26.837 -1.702 1.766 0.251 H1 H55 21 H55 H2 H2 H 0 1 N N N 35.132 18.185 -26.623 -5.694 1.636 -0.034 H2 H55 22 H55 H3 H3 H 0 1 N N N 33.563 17.602 -23.761 -2.999 3.760 0.428 H3 H55 23 H55 H4 H4 H 0 1 N N N 35.033 18.123 -24.515 -4.674 3.690 0.306 H4 H55 24 H55 H5 H5 H 0 1 N N N 28.437 16.057 -22.502 -3.092 -2.463 -0.236 H5 H55 25 H55 H6 H6 H 0 1 N N N 30.036 15.763 -22.650 -2.192 -3.876 -0.112 H6 H55 26 H55 H7 H7 H 0 1 N N N 25.938 14.711 -25.451 2.497 -3.661 -0.070 H7 H55 27 H55 H8 H8 H 0 1 N N N 25.952 15.391 -26.936 3.268 -2.171 0.009 H8 H55 28 H55 H9 H9 H 0 1 N N N 26.628 14.478 -28.956 1.901 1.930 -1.064 H9 H55 29 H55 H10 H10 H 0 1 N N N 30.622 16.024 -28.972 3.749 -1.124 1.326 H10 H55 30 H55 H11 H11 H 0 1 N N N 28.205 14.601 -32.630 5.016 2.844 -1.557 H11 H55 31 H55 H12 H12 H 0 1 N N N 27.208 13.359 -31.799 3.762 3.776 -0.705 H12 H55 32 H55 H13 H13 H 0 1 N N N 26.569 15.023 -32.020 5.249 3.297 0.148 H13 H55 33 # # 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 H55 C2 N1 SING N N 1 H55 N2 N1 SING Y N 2 H55 N2 C3 DOUB Y N 3 H55 N1 C1 SING Y N 4 H55 C3 C4 SING Y N 5 H55 C1 C4 DOUB Y N 6 H55 C4 C5 SING N N 7 H55 C5 N3 DOUB Y N 8 H55 C5 C10 SING Y N 9 H55 N6 C8 DOUB N N 10 H55 N3 C6 SING Y N 11 H55 N9 C10 SING N N 12 H55 C10 N8 DOUB Y N 13 H55 N4 C8 SING N N 14 H55 N4 C7 SING N N 15 H55 C8 N5 SING N N 16 H55 C6 C7 SING N N 17 H55 C6 C9 DOUB Y N 18 H55 C7 O1 DOUB N N 19 H55 N8 C9 SING Y N 20 H55 C9 N7 SING N N 21 H55 N4 H1 SING N N 22 H55 N6 H2 SING N N 23 H55 N5 H3 SING N N 24 H55 N5 H4 SING N N 25 H55 N7 H5 SING N N 26 H55 N7 H6 SING N N 27 H55 N9 H7 SING N N 28 H55 N9 H8 SING N N 29 H55 C1 H9 SING N N 30 H55 C3 H10 SING N N 31 H55 C2 H11 SING N N 32 H55 C2 H12 SING N N 33 H55 C2 H13 SING N N 34 # # 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 H55 SMILES ACDLabs 12.01 "O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C" H55 InChI InChI 1.03 "InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)" H55 InChIKey InChI 1.03 MHKIPNGQRFWGIB-UHFFFAOYSA-N H55 SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N" H55 SMILES CACTVS 3.385 "Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N" H55 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)N)N" H55 SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)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 H55 "SYSTEMATIC NAME" ACDLabs 12.01 "3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide" H55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-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 H55 "Create component" 2018-08-14 PDBJ H55 "Initial release" 2019-08-14 RCSB ##