data_EAU
# 
_chem_comp.id                                    EAU 
_chem_comp.name                                  "3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-15 
_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                        343.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EAU 
_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        5ZAE 
_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 
EAU N1  N1  N 0 1 Y N N -27.449 -16.192 -3.448 -0.215 1.847  -0.007 N1  EAU 1  
EAU C2  C1  C 0 1 Y N N -27.044 -16.317 -2.150 -0.894 0.709  -0.021 C2  EAU 2  
EAU O2  O1  O 0 1 Y N N -28.380 -17.298 1.101  -2.109 -2.036 0.651  O2  EAU 3  
EAU N3  N2  N 0 1 N N N -28.841 -16.708 -5.247 1.819  3.017  0.050  N3  EAU 4  
EAU C4  C2  C 0 1 Y N N -29.171 -17.760 -3.150 1.799  0.603  0.062  C4  EAU 5  
EAU N5  N3  N 0 1 N N N -31.023 -19.133 -2.592 3.933  -0.586 0.022  N5  EAU 6  
EAU C6  C3  C 0 1 N N N -30.338 -18.574 -3.598 3.271  0.585  0.107  C6  EAU 7  
EAU C7  C4  C 0 1 N N N -25.415 -15.435 -0.385 -2.758 1.512  -1.220 C7  EAU 8  
EAU C8  C5  C 0 1 N N N -26.129 -14.257 0.261  -4.080 1.097  -1.674 C8  EAU 9  
EAU C9  C6  C 0 1 N N N -25.591 -12.952 -0.321 -5.146 1.286  -0.571 C9  EAU 10 
EAU C10 C7  C 0 1 N N N -26.359 -12.532 -1.569 -5.013 0.171  0.430  C10 EAU 11 
EAU O1  O2  O 0 1 N N N -30.643 -18.679 -4.765 3.889  1.625  0.220  O1  EAU 12 
EAU C13 C8  C 0 1 N N N -31.882 -20.128 -2.737 5.312  -0.597 -0.041 C13 EAU 13 
EAU N7  N4  N 0 1 N N N -32.499 -20.573 -1.634 5.982  -1.781 -0.234 N7  EAU 14 
EAU N6  N5  N 0 1 N N N -32.112 -20.654 -3.947 5.977  0.515  0.083  N6  EAU 15 
EAU C3  C9  C 0 1 Y N N -28.481 -16.885 -3.954 1.112  1.829  0.034  C3  EAU 16 
EAU N2  N6  N 0 1 Y N N -28.812 -17.907 -1.864 1.118  -0.542 0.047  N2  EAU 17 
EAU C1  C10 C 0 1 Y N N -27.775 -17.220 -1.352 -0.206 -0.524 0.006  C1  EAU 18 
EAU C5  C11 C 0 1 Y N N -27.540 -17.573 0.061  -0.961 -1.791 -0.010 C5  EAU 19 
EAU C14 C12 C 0 1 Y N N -26.466 -18.325 0.529  -0.619 -2.916 -0.695 C14 EAU 20 
EAU C15 C13 C 0 1 Y N N -26.627 -18.459 1.892  -1.616 -3.874 -0.425 C15 EAU 21 
EAU C16 C14 C 0 1 Y N N -27.800 -17.828 2.242  -2.508 -3.294 0.402  C16 EAU 22 
EAU N4  N7  N 0 1 N N N -25.955 -15.510 -1.741 -2.274 0.729  -0.064 N4  EAU 23 
EAU C12 C15 C 0 1 N N N -25.274 -14.632 -2.678 -2.821 1.279  1.153  C12 EAU 24 
EAU C11 C16 C 0 1 N N N -26.027 -13.312 -2.849 -4.085 0.526  1.610  C11 EAU 25 
EAU H1  H1  H 0 1 N N N -28.238 -16.033 -5.672 1.347  3.861  0.125  H1  EAU 26 
EAU H2  H2  H 0 1 N N N -28.765 -17.577 -5.736 2.787  3.006  -0.014 H2  EAU 27 
EAU H3  H3  H 0 1 N N N -30.875 -18.774 -1.670 3.440  -1.422 0.005  H3  EAU 28 
EAU H4  H4  H 0 1 N N N -25.625 -16.363 0.166  -2.052 1.396  -2.042 H4  EAU 29 
EAU H5  H5  H 0 1 N N N -24.329 -15.262 -0.411 -2.798 2.564  -0.937 H5  EAU 30 
EAU H6  H6  H 0 1 N N N -27.208 -14.329 0.062  -4.360 1.689  -2.545 H6  EAU 31 
EAU H7  H7  H 0 1 N N N -25.954 -14.273 1.347  -4.045 0.044  -1.956 H7  EAU 32 
EAU H8  H8  H 0 1 N N N -24.532 -13.089 -0.584 -4.990 2.244  -0.074 H8  EAU 33 
EAU H9  H9  H 0 1 N N N -25.682 -12.160 0.437  -6.140 1.264  -1.016 H9  EAU 34 
EAU H10 H10 H 0 1 N N N -26.145 -11.469 -1.756 -6.002 -0.068 0.821  H10 EAU 35 
EAU H11 H11 H 0 1 N N N -27.432 -12.660 -1.364 -4.614 -0.709 -0.076 H11 EAU 36 
EAU H12 H12 H 0 1 N N N -32.302 -20.154 -0.748 5.485  -2.598 -0.399 H12 EAU 37 
EAU H13 H13 H 0 1 N N N -33.156 -21.324 -1.697 6.951  -1.800 -0.206 H13 EAU 38 
EAU H14 H14 H 0 1 N N N -32.782 -21.396 -3.912 6.946  0.508  0.038  H14 EAU 39 
EAU H15 H15 H 0 1 N N N -25.658 -18.728 -0.064 0.248  -3.049 -1.324 H15 EAU 40 
EAU H16 H16 H 0 1 N N N -25.953 -18.968 2.565  -1.658 -4.883 -0.809 H16 EAU 41 
EAU H17 H17 H 0 1 N N N -28.202 -17.758 3.242  -3.396 -3.763 0.800  H17 EAU 42 
EAU H18 H18 H 0 1 N N N -25.205 -15.134 -3.654 -2.068 1.218  1.939  H18 EAU 43 
EAU H19 H19 H 0 1 N N N -24.262 -14.421 -2.301 -3.074 2.326  0.986  H19 EAU 44 
EAU H20 H20 H 0 1 N N N -25.413 -12.659 -3.486 -4.633 1.151  2.315  H20 EAU 45 
EAU H21 H21 H 0 1 N N N -26.976 -13.534 -3.359 -3.786 -0.394 2.114  H21 EAU 46 
# 
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 
EAU N3  C3  SING N N 1  
EAU O1  C6  DOUB N N 2  
EAU C3  N1  DOUB Y N 3  
EAU C3  C4  SING Y N 4  
EAU N6  C13 DOUB N N 5  
EAU C6  C4  SING N N 6  
EAU C6  N5  SING N N 7  
EAU N1  C2  SING Y N 8  
EAU C4  N2  DOUB Y N 9  
EAU C11 C12 SING N N 10 
EAU C11 C10 SING N N 11 
EAU C13 N5  SING N N 12 
EAU C13 N7  SING N N 13 
EAU C12 N4  SING N N 14 
EAU C2  N4  SING N N 15 
EAU C2  C1  DOUB Y N 16 
EAU N2  C1  SING Y N 17 
EAU N4  C7  SING N N 18 
EAU C10 C9  SING N N 19 
EAU C1  C5  SING N N 20 
EAU C7  C8  SING N N 21 
EAU C9  C8  SING N N 22 
EAU C5  C14 DOUB Y N 23 
EAU C5  O2  SING Y N 24 
EAU C14 C15 SING Y N 25 
EAU O2  C16 SING Y N 26 
EAU C15 C16 DOUB Y N 27 
EAU N3  H1  SING N N 28 
EAU N3  H2  SING N N 29 
EAU N5  H3  SING N N 30 
EAU C7  H4  SING N N 31 
EAU C7  H5  SING N N 32 
EAU C8  H6  SING N N 33 
EAU C8  H7  SING N N 34 
EAU C9  H8  SING N N 35 
EAU C9  H9  SING N N 36 
EAU C10 H10 SING N N 37 
EAU C10 H11 SING N N 38 
EAU N7  H12 SING N N 39 
EAU N7  H13 SING N N 40 
EAU N6  H14 SING N N 41 
EAU C14 H15 SING N N 42 
EAU C15 H16 SING N N 43 
EAU C16 H17 SING N N 44 
EAU C12 H18 SING N N 45 
EAU C12 H19 SING N N 46 
EAU C11 H20 SING N N 47 
EAU C11 H21 SING N N 48 
# 
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 
EAU InChI            InChI                1.03  "InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)" 
EAU InChIKey         InChI                1.03  XDWIBAHBFLHWJO-UHFFFAOYSA-N                                                                                                                    
EAU SMILES_CANONICAL CACTVS               3.385 "NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3"                                                                                                    
EAU SMILES           CACTVS               3.385 "NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3"                                                                                                    
EAU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2ccco2)N3CCCCCC3)N"                                                                                            
EAU SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(oc1)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 
EAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-2-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 
EAU "Create component" 2018-02-15 PDBJ 
EAU "Initial release"  2018-12-19 RCSB 
# 
