data_G6E
# 
_chem_comp.id                                    G6E 
_chem_comp.name                                  "(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-29 
_chem_comp.pdbx_modified_date                    2019-02-15 
_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                        305.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6E 
_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        6HI5 
_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 
G6E N   N1  N 0 1 N N N -24.706 47.894 -2.516 -6.078 0.211  -0.872 N   G6E 1  
G6E CA  C1  C 0 1 N N R -24.738 48.075 -3.974 -5.219 -0.768 -0.192 CA  G6E 2  
G6E C   C2  C 0 1 N N N -23.305 48.240 -4.482 -3.800 -0.261 -0.170 C   G6E 3  
G6E O   O1  O 0 1 N N N -23.039 48.021 -5.664 -3.576 0.921  -0.327 O   G6E 4  
G6E CB  C3  C 0 1 N N N -25.387 46.869 -4.658 -5.711 -0.969 1.242  CB  G6E 5  
G6E CAA C4  C 0 1 N N N -17.137 50.791 -2.446 -0.255 3.343  -0.318 CAA G6E 6  
G6E CAG C5  C 0 1 Y N N -15.140 49.112 -6.463 5.177  -0.130 0.477  CAG G6E 7  
G6E CAH C6  C 0 1 Y N N -16.494 48.345 -4.611 3.102  0.577  1.189  CAH G6E 8  
G6E CAI C7  C 0 1 Y N N -17.459 49.784 -6.265 3.234  -1.020 -0.611 CAI G6E 9  
G6E CAN C8  C 0 1 N N N -18.151 49.680 -2.142 0.689  2.172  -0.221 CAN G6E 10 
G6E CAP C9  C 0 1 Y N N -16.241 49.815 -6.947 4.617  -0.960 -0.488 CAP G6E 11 
G6E CAQ C10 C 0 1 Y N N -17.596 49.057 -5.086 2.459  -0.227 0.243  CAQ G6E 12 
G6E CAR C11 C 0 1 Y N N -21.129 48.798 -3.741 -1.474 -0.654 0.043  CAR G6E 13 
G6E CAS C12 C 0 1 Y N N -19.009 49.307 -3.110 0.177  0.860  -0.066 CAS G6E 14 
G6E CAT C13 C 0 1 Y N N -18.765 49.031 -4.417 0.986  -0.239 0.147  CAT G6E 15 
G6E NAC N2  N 0 1 N N N -16.124 50.513 -8.075 5.436  -1.725 -1.323 NAC G6E 16 
G6E NAJ N3  N 0 1 Y N N -15.263 48.370 -5.285 4.415  0.597  1.271  NAJ G6E 17 
G6E NAK N4  N 0 1 Y N N -20.303 49.168 -2.756 -1.127 0.581  -0.113 NAK G6E 18 
G6E NAL N5  N 0 1 N N N -22.440 48.619 -3.522 -2.780 -1.121 0.023  NAL G6E 19 
G6E OAE O2  O 0 1 N N N -18.261 49.237 -0.995 1.889  2.353  -0.277 OAE G6E 20 
G6E SAM S1  S 0 1 Y N N -20.257 48.617 -5.136 -0.049 -1.659 0.278  SAM G6E 21 
G6E H1  H1  H 0 1 N N N -24.279 48.692 -2.090 -7.023 -0.134 -0.957 H1  G6E 22 
G6E H2  H2  H 0 1 N N N -25.640 47.792 -2.172 -6.060 1.100  -0.396 H2  G6E 23 
G6E H4  H4  H 0 1 N N N -25.312 48.979 -4.224 -5.258 -1.717 -0.726 H4  G6E 24 
G6E H5  H5  H 0 1 N N N -26.418 46.750 -4.293 -6.738 -1.336 1.226  H5  G6E 25 
G6E H6  H6  H 0 1 N N N -25.400 47.028 -5.746 -5.074 -1.695 1.747  H6  G6E 26 
G6E H7  H7  H 0 1 N N N -24.809 45.962 -4.427 -5.673 -0.019 1.776  H7  G6E 27 
G6E H8  H8  H 0 1 N N N -16.603 51.063 -1.524 0.318  4.263  -0.433 H8  G6E 28 
G6E H9  H9  H 0 1 N N N -16.416 50.434 -3.196 -0.910 3.212  -1.179 H9  G6E 29 
G6E H10 H10 H 0 1 N N N -17.666 51.673 -2.837 -0.856 3.400  0.590  H10 G6E 30 
G6E H11 H11 H 0 1 N N N -14.200 49.140 -6.993 6.251  -0.082 0.580  H11 G6E 31 
G6E H12 H12 H 0 1 N N N -16.590 47.763 -3.706 2.514  1.188  1.858  H12 G6E 32 
G6E H13 H13 H 0 1 N N N -18.304 50.330 -6.657 2.770  -1.653 -1.353 H13 G6E 33 
G6E H14 H14 H 0 1 N N N -16.995 50.956 -8.285 6.400  -1.678 -1.232 H14 G6E 34 
G6E H15 H15 H 0 1 N N N -15.414 51.209 -7.964 5.039  -2.302 -1.994 H15 G6E 35 
G6E H16 H16 H 0 1 N N N -22.793 48.775 -2.599 -2.960 -2.066 0.148  H16 G6E 36 
# 
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 
G6E NAC CAP SING N N 1  
G6E CAP CAG DOUB Y N 2  
G6E CAP CAI SING Y N 3  
G6E CAG NAJ SING Y N 4  
G6E CAI CAQ DOUB Y N 5  
G6E O   C   DOUB N N 6  
G6E NAJ CAH DOUB Y N 7  
G6E SAM CAT SING Y N 8  
G6E SAM CAR SING Y N 9  
G6E CAQ CAH SING Y N 10 
G6E CAQ CAT SING N N 11 
G6E CB  CA  SING N N 12 
G6E C   CA  SING N N 13 
G6E C   NAL SING N N 14 
G6E CAT CAS DOUB Y N 15 
G6E CA  N   SING N N 16 
G6E CAR NAL SING N N 17 
G6E CAR NAK DOUB Y N 18 
G6E CAS NAK SING Y N 19 
G6E CAS CAN SING N N 20 
G6E CAA CAN SING N N 21 
G6E CAN OAE DOUB N N 22 
G6E N   H1  SING N N 23 
G6E N   H2  SING N N 24 
G6E CA  H4  SING N N 25 
G6E CB  H5  SING N N 26 
G6E CB  H6  SING N N 27 
G6E CB  H7  SING N N 28 
G6E CAA H8  SING N N 29 
G6E CAA H9  SING N N 30 
G6E CAA H10 SING N N 31 
G6E CAG H11 SING N N 32 
G6E CAH H12 SING N N 33 
G6E CAI H13 SING N N 34 
G6E NAC H14 SING N N 35 
G6E NAC H15 SING N N 36 
G6E NAL H16 SING N N 37 
# 
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 
G6E InChI            InChI                1.03  "InChI=1S/C13H15N5O2S/c1-6(14)12(20)18-13-17-10(7(2)19)11(21-13)8-3-9(15)5-16-4-8/h3-6H,14-15H2,1-2H3,(H,17,18,20)/t6-/m1/s1" 
G6E InChIKey         InChI                1.03  DVUMUHRRODTQIU-ZCFIWIBFSA-N                                                                                                   
G6E SMILES_CANONICAL CACTVS               3.385 "C[C@@H](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O"                                                                                
G6E SMILES           CACTVS               3.385 "C[CH](N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)C(C)=O"                                                                                  
G6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)N"                                                                                 
G6E SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(=O)Nc1nc(c(s1)c2cc(cnc2)N)C(=O)C)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 
G6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G6E "Create component" 2018-08-29 EBI  
G6E "Initial release"  2019-02-20 RCSB 
# 
