data_G1E
# 
_chem_comp.id                                    G1E 
_chem_comp.name                                  "(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-21 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        346.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G1E 
_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        6EPT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
G1E N   N1  N 0 1 N N N -32.158 42.150 13.948 -5.153 0.533  -0.955 N   G1E 1  
G1E CA  C1  C 0 1 N N R -30.727 41.807 13.870 -4.339 -0.507 -0.310 CA  G1E 2  
G1E C   C2  C 0 1 N N N -30.020 42.852 13.009 -2.903 -0.055 -0.247 C   G1E 3  
G1E O   O1  O 0 1 N N N -30.604 43.898 12.729 -2.633 1.123  -0.347 O   G1E 4  
G1E CB  C3  C 0 1 N N N -30.095 41.833 15.259 -4.860 -0.751 1.109  CB  G1E 5  
G1E CAA C4  C 0 1 N N N -23.683 44.497 10.034 0.775  3.415  -0.188 CAA G1E 6  
G1E CAE C5  C 0 1 Y N N -25.829 48.779 8.950  6.063  -0.291 0.510  CAE G1E 7  
G1E CAF C6  C 0 1 Y N N -26.678 47.402 10.750 4.007  0.460  1.230  CAF G1E 8  
G1E CAG C7  C 0 1 Y N N -25.833 46.374 8.778  4.103  -1.059 -0.637 CAG G1E 9  
G1E CAH C8  C 0 1 N N N -32.209 41.292 16.248 -7.085 -0.113 0.401  CAH G1E 10 
G1E CAI C9  C 0 1 N N N -32.851 41.242 14.879 -6.565 0.131  -1.017 CAI G1E 11 
G1E CAQ C10 C 0 1 N N N -24.679 43.605 10.783 1.674  2.207  -0.132 CAQ G1E 12 
G1E CAS C11 C 0 1 Y N N -25.542 47.625 8.239  5.486  -1.056 -0.497 CAS G1E 13 
G1E CAT C12 C 0 1 Y N N -26.394 46.235 10.045 3.346  -0.276 0.243  CAT G1E 14 
G1E CAU C13 C 0 1 Y N N -27.970 43.346 11.937 -0.596 -0.545 -0.023 CAU G1E 15 
G1E CAV C14 C 0 1 Y N N -25.969 43.966 10.993 1.112  0.909  -0.043 CAV G1E 16 
G1E CAW C15 C 0 1 Y N N -26.702 45.075 10.663 1.876  -0.228 0.129  CAW G1E 17 
G1E NAB N2  N 0 1 N N N -24.997 47.723 7.028  6.286  -1.812 -1.358 NAB G1E 18 
G1E NAK N3  N 0 1 Y N N -26.400 48.667 10.218 5.319  0.428  1.328  NAK G1E 19 
G1E NAL N4  N 0 1 Y N N -26.692 43.049 11.681 -0.201 0.682  -0.119 NAL G1E 20 
G1E NAM N5  N 0 1 N N N -30.790 40.911 16.175 -6.272 -1.153 1.047  NAM G1E 21 
G1E NAO N6  N 0 1 N N N -28.769 42.512 12.625 -1.918 -0.961 -0.081 NAO G1E 22 
G1E OAC O2  O 0 1 N N N -24.258 42.548 11.254 2.880  2.345  -0.165 OAC G1E 23 
G1E SAP S1  S 0 1 Y N N -28.285 44.846 11.292 0.788  -1.612 0.183  SAP G1E 24 
G1E H1  H1  H 0 1 N N N -32.255 43.091 14.272 -5.049 1.418  -0.482 H1  G1E 25 
G1E H3  H3  H 0 1 N N N -30.596 40.810 13.423 -4.406 -1.430 -0.886 H3  G1E 26 
G1E H4  H4  H 0 1 N N N -29.040 41.533 15.179 -4.276 -1.543 1.579  H4  G1E 27 
G1E H5  H5  H 0 1 N N N -30.156 42.854 15.663 -4.768 0.165  1.692  H5  G1E 28 
G1E H6  H6  H 0 1 N N N -22.691 44.022 10.037 0.579  3.769  0.825  H6  G1E 29 
G1E H7  H7  H 0 1 N N N -24.021 44.633 8.996  1.263  4.205  -0.760 H7  G1E 30 
G1E H8  H8  H 0 1 N N N -23.622 45.476 10.531 -0.166 3.147  -0.667 H8  G1E 31 
G1E H9  H9  H 0 1 N N N -25.614 49.750 8.529  7.137  -0.288 0.626  H9  G1E 32 
G1E H10 H10 H 0 1 N N N -27.124 47.329 11.731 3.434  1.061  1.921  H10 G1E 33 
G1E H11 H11 H 0 1 N N N -25.618 45.489 8.198  3.625  -1.641 -1.413 H11 G1E 34 
G1E H12 H12 H 0 1 N N N -32.288 42.315 16.646 -7.019 0.810  0.977  H12 G1E 35 
G1E H13 H13 H 0 1 N N N -32.735 40.596 16.918 -8.124 -0.440 0.356  H13 G1E 36 
G1E H14 H14 H 0 1 N N N -33.905 41.545 14.963 -7.148 0.922  -1.487 H14 G1E 37 
G1E H15 H15 H 0 1 N N N -32.795 40.214 14.491 -6.657 -0.785 -1.601 H15 G1E 38 
G1E H16 H16 H 0 1 N N N -24.857 48.687 6.802  5.877  -2.344 -2.059 H16 G1E 39 
G1E H17 H17 H 0 1 N N N -24.117 47.248 7.019  7.250  -1.806 -1.255 H17 G1E 40 
G1E H18 H18 H 0 1 N N N -30.711 39.975 15.833 -6.375 -2.039 0.574  H18 G1E 41 
G1E H20 H20 H 0 1 N N N -28.424 41.604 12.862 -2.135 -1.903 -0.001 H20 G1E 42 
# 
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 
G1E NAB CAS SING N N 1  
G1E CAS CAG DOUB Y N 2  
G1E CAS CAE SING Y N 3  
G1E CAG CAT SING Y N 4  
G1E CAE NAK DOUB Y N 5  
G1E CAA CAQ SING N N 6  
G1E CAT CAW SING N N 7  
G1E CAT CAF DOUB Y N 8  
G1E NAK CAF SING Y N 9  
G1E CAW CAV DOUB Y N 10 
G1E CAW SAP SING Y N 11 
G1E CAQ CAV SING N N 12 
G1E CAQ OAC DOUB N N 13 
G1E CAV NAL SING Y N 14 
G1E SAP CAU SING Y N 15 
G1E NAL CAU DOUB Y N 16 
G1E CAU NAO SING N N 17 
G1E NAO C   SING N N 18 
G1E O   C   DOUB N N 19 
G1E C   CA  SING N N 20 
G1E CA  N   SING N N 21 
G1E CA  CB  SING N N 22 
G1E N   CAI SING N N 23 
G1E CAI CAH SING N N 24 
G1E CB  NAM SING N N 25 
G1E NAM CAH SING N N 26 
G1E N   H1  SING N N 27 
G1E CA  H3  SING N N 28 
G1E CB  H4  SING N N 29 
G1E CB  H5  SING N N 30 
G1E CAA H6  SING N N 31 
G1E CAA H7  SING N N 32 
G1E CAA H8  SING N N 33 
G1E CAE H9  SING N N 34 
G1E CAF H10 SING N N 35 
G1E CAG H11 SING N N 36 
G1E CAH H12 SING N N 37 
G1E CAH H13 SING N N 38 
G1E CAI H14 SING N N 39 
G1E CAI H15 SING N N 40 
G1E NAB H16 SING N N 41 
G1E NAB H17 SING N N 42 
G1E NAM H18 SING N N 43 
G1E NAO H20 SING N N 44 
# 
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 
G1E InChI            InChI                1.03  "InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m1/s1" 
G1E InChIKey         InChI                1.03  CTUFUQNJXFRTNL-LLVKDONJSA-N                                                                                                                          
G1E SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3cncc(N)c3"                                                                                                       
G1E SMILES           CACTVS               3.385 "CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3"                                                                                                        
G1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3cc(cnc3)N"                                                                                                     
G1E SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)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 
G1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-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 
G1E "Create component" 2018-08-21 EBI  
G1E "Initial release"  2018-10-31 RCSB 
# 
