data_G0I
# 
_chem_comp.id                                    G0I 
_chem_comp.name                                  "1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        332.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G0I 
_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        7QWY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
G0I C21 C1  C 0 1 N N N -44.724 37.792 -20.342 -5.786 1.213  -0.403 C21 G0I 1  
G0I C01 C2  C 0 1 N N N -35.818 42.546 -21.085 0.949  1.825  1.676  C01 G0I 2  
G0I C02 C3  C 0 1 N N N -36.372 41.245 -21.659 1.169  1.555  0.186  C02 G0I 3  
G0I C03 C4  C 0 1 Y N N -35.923 39.963 -20.945 2.101  0.382  0.021  C03 G0I 4  
G0I C04 C5  C 0 1 Y N N -36.745 39.224 -20.118 1.753  -0.927 -0.072 C04 G0I 5  
G0I C06 C6  C 0 1 Y N N -34.837 38.164 -20.200 3.979  -0.884 -0.219 C06 G0I 6  
G0I C07 C7  C 0 1 N N N -33.818 37.062 -19.897 5.407  -1.346 -0.356 C07 G0I 7  
G0I C08 C8  C 0 1 Y N N -34.708 39.296 -21.009 3.563  0.427  -0.078 C08 G0I 8  
G0I C09 C9  C 0 1 N N N -33.438 39.654 -21.803 4.412  1.621  -0.037 C09 G0I 9  
G0I C11 C10 C 0 1 N N N -33.387 40.773 -22.842 4.690  2.391  -1.302 C11 G0I 10 
G0I C12 C11 C 0 1 Y N N -38.193 39.486 -19.698 0.372  -1.456 -0.027 C12 G0I 11 
G0I C13 C12 C 0 1 Y N N -38.828 40.751 -19.515 0.017  -2.632 -0.589 C13 G0I 12 
G0I C15 C13 C 0 1 Y N N -40.371 38.878 -19.029 -1.783 -1.386 0.544  C15 G0I 13 
G0I C16 C14 C 0 1 N N N -41.584 38.021 -18.676 -3.031 -0.819 1.168  C16 G0I 14 
G0I C18 C15 C 0 1 N N N -43.468 39.033 -18.116 -2.934 1.216  -0.140 C18 G0I 15 
G0I C19 C16 C 0 1 N N N -44.727 38.182 -17.995 -3.657 2.026  -1.220 C19 G0I 16 
G0I C22 C17 C 0 1 N N N -43.187 37.854 -20.216 -5.063 0.403  0.676  C22 G0I 17 
G0I N05 N1  N 0 1 Y N N -36.063 38.158 -19.696 2.892  -1.678 -0.214 N05 G0I 18 
G0I N17 N2  N 0 1 N N N -42.604 38.573 -19.133 -3.729 0.025  0.189  N17 G0I 19 
G0I N20 N3  N 0 1 N N N -45.451 38.216 -19.207 -4.991 2.405  -0.733 N20 G0I 20 
G0I N23 N4  N 0 1 Y N N -39.127 38.381 -19.400 -0.625 -0.822 0.573  N23 G0I 21 
G0I O10 O1  O 0 1 N N N -32.450 39.028 -21.643 4.891  1.988  1.015  O10 G0I 22 
G0I S14 S1  S 0 1 Y N N -40.350 40.513 -19.044 -1.704 -2.871 -0.300 S14 G0I 23 
G0I H1  H1  H 0 1 N N N -45.019 38.428 -21.189 -5.909 0.600  -1.296 H1  G0I 24 
G0I H2  H2  H 0 1 N N N -36.201 43.397 -21.668 0.275  2.674  1.796  H2  G0I 25 
G0I H3  H3  H 0 1 N N N -36.134 42.648 -20.036 0.511  0.944  2.145  H3  G0I 26 
G0I H4  H4  H 0 1 N N N -34.719 42.531 -21.137 1.905  2.051  2.149  H4  G0I 27 
G0I H5  H5  H 0 1 N N N -37.470 41.293 -21.610 0.213  1.329  -0.287 H5  G0I 28 
G0I H6  H6  H 0 1 N N N -36.055 41.176 -22.710 1.607  2.436  -0.282 H6  G0I 29 
G0I H7  H7  H 0 1 N N N -33.234 37.337 -19.006 5.659  -1.441 -1.412 H7  G0I 30 
G0I H8  H8  H 0 1 N N N -34.346 36.115 -19.712 6.071  -0.618 0.111  H8  G0I 31 
G0I H9  H9  H 0 1 N N N -33.141 36.942 -20.756 5.525  -2.312 0.134  H9  G0I 32 
G0I H10 H10 H 0 1 N N N -32.384 40.811 -23.292 5.405  3.187  -1.093 H10 G0I 33 
G0I H11 H11 H 0 1 N N N -34.134 40.579 -23.626 5.104  1.719  -2.053 H11 G0I 34 
G0I H12 H12 H 0 1 N N N -33.607 41.735 -22.356 3.763  2.826  -1.675 H12 G0I 35 
G0I H13 H13 H 0 1 N N N -38.363 41.714 -19.668 0.672  -3.305 -1.121 H13 G0I 36 
G0I H14 H14 H 0 1 N N N -41.669 37.930 -17.583 -3.685 -1.634 1.477  H14 G0I 37 
G0I H15 H15 H 0 1 N N N -41.473 37.020 -19.119 -2.762 -0.219 2.038  H15 G0I 38 
G0I H16 H16 H 0 1 N N N -42.930 39.007 -17.157 -1.955 0.910  -0.510 H16 G0I 39 
G0I H17 H17 H 0 1 N N N -43.762 40.068 -18.343 -2.810 1.829  0.752  H17 G0I 40 
G0I H18 H18 H 0 1 N N N -45.356 38.576 -17.183 -3.083 2.925  -1.445 H18 G0I 41 
G0I H19 H19 H 0 1 N N N -44.444 37.143 -17.769 -3.756 1.423  -2.122 H19 G0I 42 
G0I H20 H20 H 0 1 N N N -42.829 36.816 -20.142 -4.963 1.007  1.578  H20 G0I 43 
G0I H21 H21 H 0 1 N N N -36.425 37.454 -19.086 2.912  -2.644 -0.301 H21 G0I 44 
G0I H22 H22 H 0 1 N N N -45.752 39.157 -19.364 -5.470 2.984  -1.406 H22 G0I 45 
G0I H23 H23 H 0 1 N N N -45.004 36.749 -20.552 -6.764 1.520  -0.034 H23 G0I 46 
G0I H24 H24 H 0 1 N N N -42.807 38.307 -21.143 -5.636 -0.496 0.901  H24 G0I 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 
G0I C11 C09 SING N N 1  
G0I C09 O10 DOUB N N 2  
G0I C09 C08 SING N N 3  
G0I C02 C01 SING N N 4  
G0I C02 C03 SING N N 5  
G0I C08 C03 SING Y N 6  
G0I C08 C06 DOUB Y N 7  
G0I C03 C04 DOUB Y N 8  
G0I C21 C22 SING N N 9  
G0I C21 N20 SING N N 10 
G0I C22 N17 SING N N 11 
G0I C06 C07 SING N N 12 
G0I C06 N05 SING Y N 13 
G0I C04 C12 SING N N 14 
G0I C04 N05 SING Y N 15 
G0I C12 C13 DOUB Y N 16 
G0I C12 N23 SING Y N 17 
G0I C13 S14 SING Y N 18 
G0I N23 C15 DOUB Y N 19 
G0I N20 C19 SING N N 20 
G0I N17 C16 SING N N 21 
G0I N17 C18 SING N N 22 
G0I S14 C15 SING Y N 23 
G0I C15 C16 SING N N 24 
G0I C18 C19 SING N N 25 
G0I C21 H1  SING N N 26 
G0I C01 H2  SING N N 27 
G0I C01 H3  SING N N 28 
G0I C01 H4  SING N N 29 
G0I C02 H5  SING N N 30 
G0I C02 H6  SING N N 31 
G0I C07 H7  SING N N 32 
G0I C07 H8  SING N N 33 
G0I C07 H9  SING N N 34 
G0I C11 H10 SING N N 35 
G0I C11 H11 SING N N 36 
G0I C11 H12 SING N N 37 
G0I C13 H13 SING N N 38 
G0I C16 H14 SING N N 39 
G0I C16 H15 SING N N 40 
G0I C18 H16 SING N N 41 
G0I C18 H17 SING N N 42 
G0I C19 H18 SING N N 43 
G0I C19 H19 SING N N 44 
G0I C22 H20 SING N N 45 
G0I N05 H21 SING N N 46 
G0I N20 H22 SING N N 47 
G0I C21 H23 SING N N 48 
G0I C22 H24 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 
G0I InChI            InChI                1.06  "InChI=1S/C17H24N4OS/c1-4-13-16(12(3)22)11(2)19-17(13)14-10-23-15(20-14)9-21-7-5-18-6-8-21/h10,18-19H,4-9H2,1-3H3" 
G0I InChIKey         InChI                1.06  CWHYBFBVUSCTHI-UHFFFAOYSA-N                                                                                        
G0I SMILES_CANONICAL CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCNCC3)n2"                                                                        
G0I SMILES           CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCNCC3)n2"                                                                        
G0I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)CN3CCNCC3)C)C(=O)C"                                                                        
G0I SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)CN3CCNCC3)C)C(=O)C"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           G0I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[4-ethyl-2-methyl-5-[2-(piperazin-1-ylmethyl)-1,3-thiazol-4-yl]-1~{H}-pyrrol-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G0I "Create component"  2022-01-26 PDBE 
G0I "Modify descriptor" 2022-08-22 RCSB 
G0I "Initial release"   2022-09-28 RCSB 
# 
