data_32I # _chem_comp.id 32I _chem_comp.name "3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N9 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-16 _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 415.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 32I _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 5ZAJ _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 32I N1 N1 N 0 1 N N N -26.053 -15.073 -1.488 -1.697 -1.741 -0.037 N1 32I 1 32I O1 O1 O 0 1 N N N -30.282 -18.653 -4.682 4.531 -1.528 -0.250 O1 32I 2 32I C11 C1 C 0 1 N N N -30.167 -18.481 -3.476 3.734 -0.611 -0.204 C11 32I 3 32I N3 N2 N 0 1 N N N -30.993 -18.987 -2.548 4.172 0.663 -0.193 N3 32I 4 32I C12 C2 C 0 1 N N N -31.942 -19.896 -2.750 5.527 0.927 -0.233 C12 32I 5 32I N5 N3 N 0 1 N N N -32.142 -20.375 -3.896 6.380 -0.055 -0.282 N5 32I 6 32I N4 N4 N 0 1 N N N -32.685 -20.263 -1.714 5.974 2.227 -0.222 N4 32I 7 32I C18 C3 C 0 1 Y N N -29.078 -17.598 -2.963 2.289 -0.893 -0.161 C18 32I 8 32I N8 N5 N 0 1 Y N N -28.893 -17.528 -1.626 1.412 0.109 -0.219 N8 32I 9 32I C8 C4 C 0 1 Y N N -27.936 -16.749 -1.068 0.114 -0.145 -0.180 C8 32I 10 32I C10 C5 C 0 1 Y N N -27.945 -16.853 0.421 -0.860 0.968 -0.245 C10 32I 11 32I C13 C6 C 0 1 Y N N -28.880 -16.093 1.132 -1.953 0.914 -1.110 C13 32I 12 32I C15 C7 C 0 1 Y N N -27.087 -17.692 1.131 -0.712 2.105 0.569 C15 32I 13 32I O3 O2 O 0 1 N N N -26.148 -18.471 0.505 0.328 2.205 1.430 O3 32I 14 32I C17 C8 C 0 1 N N N -25.153 -19.180 1.253 0.404 3.393 2.220 C17 32I 15 32I N7 N6 N 0 1 Y N N -27.178 -17.731 2.482 -1.609 3.079 0.478 N7 32I 16 32I C14 C9 C 0 1 Y N N -28.081 -16.985 3.156 -2.627 2.987 -0.362 C14 32I 17 32I N6 N7 N 0 1 Y N N -28.934 -16.167 2.479 -2.801 1.929 -1.139 N6 32I 18 32I O2 O3 O 0 1 N N N -28.095 -17.082 4.523 -3.521 4.002 -0.425 O2 32I 19 32I C16 C10 C 0 1 N N N -29.254 -17.404 5.288 -4.603 3.858 -1.346 C16 32I 20 32I C9 C11 C 0 1 Y N N -28.275 -16.835 -3.798 1.834 -2.219 -0.064 C9 32I 21 32I N2 N8 N 0 1 N N N -28.443 -16.871 -5.139 2.743 -3.259 -0.009 N2 32I 22 32I N9 N9 N 0 1 Y N N -27.322 -16.047 -3.250 0.531 -2.473 -0.026 N9 32I 23 32I C7 C12 C 0 1 Y N N -27.102 -15.956 -1.896 -0.341 -1.476 -0.078 C7 32I 24 32I C6 C13 C 0 1 N N N -25.665 -14.837 -0.081 -2.060 -2.647 -1.038 C6 32I 25 32I C1 C14 C 0 1 N N N -25.202 -13.401 0.189 -3.594 -2.783 -1.157 C1 32I 26 32I C5 C15 C 0 1 N N N -25.291 -14.348 -2.523 -2.121 -2.121 1.325 C5 32I 27 32I C4 C16 C 0 1 N N N -25.749 -12.888 -2.626 -3.556 -1.692 1.504 C4 32I 28 32I C3 C17 C 0 1 N N N -26.793 -12.429 -1.602 -4.533 -2.841 1.200 C3 32I 29 32I C2 C18 C 0 1 N N N -26.262 -12.361 -0.170 -4.098 -3.655 -0.035 C2 32I 30 32I H1 H1 H 0 1 N N N -30.884 -18.648 -1.614 3.536 1.394 -0.156 H1 32I 31 32I H2 H2 H 0 1 N N N -32.897 -21.030 -3.901 7.332 0.130 -0.311 H2 32I 32 32I H3 H3 H 0 1 N N N -32.523 -19.858 -0.814 5.338 2.958 -0.185 H3 32I 33 32I H4 H4 H 0 1 N N N -33.407 -20.945 -1.833 6.926 2.412 -0.250 H4 32I 34 32I H5 H5 H 0 1 N N N -29.561 -15.445 0.601 -2.104 0.056 -1.748 H5 32I 35 32I H6 H6 H 0 1 N N N -24.504 -19.739 0.563 1.282 3.345 2.865 H6 32I 36 32I H7 H7 H 0 1 N N N -24.547 -18.464 1.827 0.482 4.261 1.565 H7 32I 37 32I H8 H8 H 0 1 N N N -25.644 -19.881 1.944 -0.493 3.480 2.833 H8 32I 38 32I H9 H9 H 0 1 N N N -28.996 -17.417 6.357 -4.208 3.752 -2.357 H9 32I 39 32I H10 H10 H 0 1 N N N -30.033 -16.649 5.108 -5.184 2.972 -1.089 H10 32I 40 32I H11 H11 H 0 1 N N N -29.627 -18.394 4.989 -5.243 4.739 -1.296 H11 32I 41 32I H12 H12 H 0 1 N N N -27.784 -16.258 -5.575 2.501 -4.091 0.428 H12 32I 42 32I H13 H13 H 0 1 N N N -28.299 -17.804 -5.468 3.621 -3.157 -0.407 H13 32I 43 32I H14 H14 H 0 1 N N N -26.533 -15.050 0.561 -1.659 -2.303 -1.991 H14 32I 44 32I H15 H15 H 0 1 N N N -24.843 -15.522 0.174 -1.634 -3.622 -0.806 H15 32I 45 32I H16 H16 H 0 1 N N N -24.300 -13.204 -0.409 -4.054 -1.797 -1.087 H16 32I 46 32I H17 H17 H 0 1 N N N -24.962 -13.304 1.258 -3.846 -3.237 -2.115 H17 32I 47 32I H18 H18 H 0 1 N N N -25.444 -14.842 -3.494 -2.041 -3.201 1.447 H18 32I 48 32I H19 H19 H 0 1 N N N -24.222 -14.372 -2.265 -1.491 -1.619 2.060 H19 32I 49 32I H20 H20 H 0 1 N N N -24.861 -12.249 -2.508 -3.703 -1.363 2.533 H20 32I 50 32I H21 H21 H 0 1 N N N -26.176 -12.741 -3.629 -3.765 -0.860 0.832 H21 32I 51 32I H22 H22 H 0 1 N N N -27.144 -11.427 -1.890 -4.580 -3.504 2.063 H22 32I 52 32I H23 H23 H 0 1 N N N -27.637 -13.135 -1.626 -5.524 -2.424 1.019 H23 32I 53 32I H24 H24 H 0 1 N N N -25.823 -11.364 -0.018 -4.951 -4.232 -0.394 H24 32I 54 32I H25 H25 H 0 1 N N N -27.113 -12.495 0.514 -3.307 -4.345 0.258 H25 32I 55 # 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 32I N2 C9 SING N N 1 32I O1 C11 DOUB N N 2 32I N5 C12 DOUB N N 3 32I C9 N9 DOUB Y N 4 32I C9 C18 SING Y N 5 32I C11 C18 SING N N 6 32I C11 N3 SING N N 7 32I N9 C7 SING Y N 8 32I C18 N8 DOUB Y N 9 32I C12 N3 SING N N 10 32I C12 N4 SING N N 11 32I C4 C5 SING N N 12 32I C4 C3 SING N N 13 32I C5 N1 SING N N 14 32I C7 N1 SING N N 15 32I C7 C8 DOUB Y N 16 32I N8 C8 SING Y N 17 32I C3 C2 SING N N 18 32I N1 C6 SING N N 19 32I C8 C10 SING N N 20 32I C2 C1 SING N N 21 32I C6 C1 SING N N 22 32I C10 C15 DOUB Y N 23 32I C10 C13 SING Y N 24 32I O3 C15 SING N N 25 32I O3 C17 SING N N 26 32I C15 N7 SING Y N 27 32I C13 N6 DOUB Y N 28 32I N6 C14 SING Y N 29 32I N7 C14 DOUB Y N 30 32I C14 O2 SING N N 31 32I O2 C16 SING N N 32 32I N3 H1 SING N N 33 32I N5 H2 SING N N 34 32I N4 H3 SING N N 35 32I N4 H4 SING N N 36 32I C13 H5 SING N N 37 32I C17 H6 SING N N 38 32I C17 H7 SING N N 39 32I C17 H8 SING N N 40 32I C16 H9 SING N N 41 32I C16 H10 SING N N 42 32I C16 H11 SING N N 43 32I N2 H12 SING N N 44 32I N2 H13 SING N N 45 32I C6 H14 SING N N 46 32I C6 H15 SING N N 47 32I C1 H16 SING N N 48 32I C1 H17 SING N N 49 32I C5 H18 SING N N 50 32I C5 H19 SING N N 51 32I C4 H20 SING N N 52 32I C4 H21 SING N N 53 32I C3 H22 SING N N 54 32I C3 H23 SING N N 55 32I C2 H24 SING N N 56 32I C2 H25 SING N N 57 # 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 32I InChI InChI 1.03 "InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)" 32I InChIKey InChI 1.03 GYTXWTOJZQGKDP-UHFFFAOYSA-N 32I SMILES_CANONICAL CACTVS 3.385 "COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N" 32I SMILES CACTVS 3.385 "COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N" 32I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N3CCCCCC3)N" 32I SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(cnc(n1)OC)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 32I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-5-(azepan-1-yl)-~{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 32I "Create component" 2018-02-16 PDBJ 32I "Initial release" 2018-12-19 RCSB #