data_94I # _chem_comp.id 94I _chem_comp.name "3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-16 _chem_comp.pdbx_modified_date 2018-12-14 _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 355.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94I _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 5ZAG _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 94I C5 C1 C 0 1 Y N N -28.015 -17.072 -1.082 -0.148 -0.351 0.082 C5 94I 1 94I C3 C2 C 0 1 Y N N -26.496 -17.527 0.851 -0.527 -2.765 -0.474 C3 94I 2 94I C2 C3 C 0 1 Y N N -27.311 -18.045 2.967 -2.420 -3.830 0.275 C2 94I 3 94I C7 C4 C 0 1 Y N N -28.531 -16.841 -3.783 1.265 1.942 -0.044 C7 94I 4 94I C14 C5 C 0 1 N N N -26.932 -14.310 -0.273 -2.726 0.211 -1.138 C14 94I 5 94I C13 C6 C 0 1 N N N -25.822 -13.611 0.523 -4.085 -0.256 -0.887 C13 94I 6 94I C12 C7 C 0 1 N N N -25.051 -12.513 -0.216 -5.059 0.923 -0.664 C12 94I 7 94I C9 C8 C 0 1 N N N -25.105 -14.966 -1.951 -2.607 2.350 -0.090 C9 94I 8 94I C10 C9 C 0 1 N N N -25.165 -13.586 -2.605 -3.841 2.612 0.794 C10 94I 9 94I C16 C10 C 0 1 N N N -31.927 -20.183 -2.707 5.360 -0.666 0.007 C16 94I 10 94I N4 N1 N 0 1 Y N N -27.617 -16.039 -3.178 -0.060 2.013 -0.056 N4 94I 11 94I N6 N2 N 0 1 N N N -30.944 -19.304 -2.573 3.982 -0.591 -0.006 N6 94I 12 94I N8 N3 N 0 1 N N N -32.486 -20.664 -1.612 5.982 -1.891 -0.041 N8 94I 13 94I O1 O1 O 0 1 N N N -30.434 -18.796 -4.734 4.036 1.628 0.093 O1 94I 14 94I C15 C11 C 0 1 N N N -30.239 -18.702 -3.534 3.372 0.610 0.041 C15 94I 15 94I N7 N4 N 0 1 N N N -32.352 -20.562 -3.898 6.071 0.424 0.063 N7 94I 16 94I C6 C12 C 0 1 Y N N -29.199 -17.773 -3.009 1.901 0.690 0.027 C6 94I 17 94I N3 N5 N 0 1 Y N N -28.912 -17.874 -1.693 1.173 -0.423 0.088 N3 94I 18 94I N9 N6 N 0 1 N N N -28.779 -16.698 -5.112 2.020 3.098 -0.108 N9 94I 19 94I C8 C13 C 0 1 Y N N -27.316 -16.138 -1.855 -0.785 0.905 0.005 C8 94I 20 94I C4 C14 C 0 1 Y N N -27.801 -17.374 0.367 -0.958 -1.590 0.149 C4 94I 21 94I N2 N7 N 0 1 Y N N -26.272 -17.847 2.138 -1.281 -3.847 -0.389 N2 94I 22 94I N1 N8 N 0 1 Y N N -28.579 -17.933 2.526 -2.865 -2.743 0.873 N1 94I 23 94I C1 C15 C 0 1 Y N N -28.852 -17.621 1.249 -2.174 -1.616 0.838 C1 94I 24 94I N5 N9 N 0 1 N N N -26.410 -15.194 -1.346 -2.164 0.979 -0.007 N5 94I 25 94I C11 C16 C 0 1 N N N -25.365 -12.351 -1.703 -4.863 1.458 0.729 C11 94I 26 94I H1 H1 H 0 1 N N N -25.659 -17.386 0.183 0.404 -2.786 -1.020 H1 94I 27 94I H2 H2 H 0 1 N N N -27.127 -18.297 4.001 -3.010 -4.733 0.325 H2 94I 28 94I H3 H3 H 0 1 N N N -27.571 -13.541 -0.732 -2.088 -0.652 -1.327 H3 94I 29 94I H4 H4 H 0 1 N N N -27.531 -14.918 0.421 -2.730 0.845 -2.024 H4 94I 30 94I H5 H5 H 0 1 N N N -26.282 -13.157 1.413 -4.424 -0.840 -1.743 H5 94I 31 94I H6 H6 H 0 1 N N N -23.978 -12.735 -0.122 -4.852 1.709 -1.390 H6 94I 32 94I H7 H7 H 0 1 N N N -24.897 -15.737 -2.708 -2.858 2.579 -1.126 H7 94I 33 94I H8 H8 H 0 1 N N N -24.320 -14.988 -1.181 -1.797 3.004 0.232 H8 94I 34 94I H9 H9 H 0 1 N N N -24.219 -13.442 -3.147 -3.516 2.737 1.827 H9 94I 35 94I H10 H10 H 0 1 N N N -25.999 -13.603 -3.322 -4.324 3.531 0.463 H10 94I 36 94I H11 H11 H 0 1 N N N -30.700 -19.061 -1.634 3.453 -1.403 -0.048 H11 94I 37 94I H12 H12 H 0 1 N N N -32.166 -20.364 -0.714 5.453 -2.702 -0.083 H12 94I 38 94I H13 H13 H 0 1 N N N -33.230 -21.329 -1.681 6.951 -1.943 -0.032 H13 94I 39 94I H14 H14 H 0 1 N N N -33.104 -21.218 -3.836 7.040 0.371 0.072 H14 94I 40 94I H15 H15 H 0 1 N N N -28.208 -15.965 -5.481 1.585 3.954 -0.239 H15 94I 41 94I H16 H16 H 0 1 N N N -28.569 -17.554 -5.584 2.985 3.052 -0.021 H16 94I 42 94I H17 H17 H 0 1 N N N -29.875 -17.562 0.909 -2.544 -0.730 1.333 H17 94I 43 94I H18 H18 H 0 1 N N N -24.720 -11.549 -2.092 -5.821 1.816 1.105 H18 94I 44 94I H19 H19 H 0 1 N N N -26.419 -12.047 -1.787 -4.518 0.647 1.370 H19 94I 45 94I H20 H20 H 0 1 N N N -25.098 -14.378 0.835 -4.086 -0.890 -0.001 H20 94I 46 94I H21 H21 H 0 1 N N N -25.272 -11.556 0.280 -6.085 0.576 -0.783 H21 94I 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 94I N9 C7 SING N N 1 94I O1 C15 DOUB N N 2 94I N7 C16 DOUB N N 3 94I C7 N4 DOUB Y N 4 94I C7 C6 SING Y N 5 94I C15 C6 SING N N 6 94I C15 N6 SING N N 7 94I N4 C8 SING Y N 8 94I C6 N3 DOUB Y N 9 94I C16 N6 SING N N 10 94I C16 N8 SING N N 11 94I C10 C9 SING N N 12 94I C10 C11 SING N N 13 94I C9 N5 SING N N 14 94I C8 N5 SING N N 15 94I C8 C5 DOUB Y N 16 94I C11 C12 SING N N 17 94I N3 C5 SING Y N 18 94I N5 C14 SING N N 19 94I C5 C4 SING N N 20 94I C14 C13 SING N N 21 94I C12 C13 SING N N 22 94I C4 C3 DOUB Y N 23 94I C4 C1 SING Y N 24 94I C3 N2 SING Y N 25 94I C1 N1 DOUB Y N 26 94I N2 C2 DOUB Y N 27 94I N1 C2 SING Y N 28 94I C3 H1 SING N N 29 94I C2 H2 SING N N 30 94I C14 H3 SING N N 31 94I C14 H4 SING N N 32 94I C13 H5 SING N N 33 94I C12 H6 SING N N 34 94I C9 H7 SING N N 35 94I C9 H8 SING N N 36 94I C10 H9 SING N N 37 94I C10 H10 SING N N 38 94I N6 H11 SING N N 39 94I N8 H12 SING N N 40 94I N8 H13 SING N N 41 94I N7 H14 SING N N 42 94I N9 H15 SING N N 43 94I N9 H16 SING N N 44 94I C1 H17 SING N N 45 94I C11 H18 SING N N 46 94I C11 H19 SING N N 47 94I C13 H20 SING N N 48 94I C12 H21 SING N N 49 # 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 94I InChI InChI 1.03 "InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)" 94I InChIKey InChI 1.03 BIKUTIAECDVFLJ-UHFFFAOYSA-N 94I SMILES_CANONICAL CACTVS 3.385 "NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3" 94I SMILES CACTVS 3.385 "NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3" 94I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NC(=O)c1c(nc(c(n1)c2cncnc2)N3CCCCCC3)N" 94I SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3" # 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 94I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-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 94I "Create component" 2018-02-16 PDBJ 94I "Initial release" 2018-12-19 RCSB #