data_G1U
# 
_chem_comp.id                                    G1U 
_chem_comp.name                                  "1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 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                        346.490 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G1U 
_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        7QX2 
_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 
G1U C01  C1  C 0 1 N N N 11.960 7.548  -8.774  1.498  1.871  1.795  C01  G1U 1  
G1U C02  C2  C 0 1 N N N 11.127 6.934  -9.887  1.592  1.641  0.285  C02  G1U 2  
G1U C03  C3  C 0 1 Y N N 9.639  6.765  -9.545  2.498  0.468  0.011  C03  G1U 3  
G1U C04  C4  C 0 1 Y N N 9.173  5.746  -8.748  2.135  -0.836 -0.089 C04  G1U 4  
G1U C06  C5  C 0 1 Y N N 7.411  6.867  -9.402  4.342  -0.799 -0.419 C06  G1U 5  
G1U C07  C6  C 0 1 N N N 5.947  7.238  -9.545  5.750  -1.264 -0.687 C07  G1U 6  
G1U C08  C7  C 0 1 Y N N 8.510  7.465  -9.976  3.948  0.510  -0.209 C08  G1U 7  
G1U C09  C8  C 0 1 N N N 8.407  8.697  -10.859 4.806  1.697  -0.205 C09  G1U 8  
G1U C11  C9  C 0 1 N N N 9.626  9.581  -11.130 4.984  2.501  -1.467 C11  G1U 9  
G1U C12  C10 C 0 1 Y N N 9.893  4.666  -8.001  0.759  -1.360 0.056  C12  G1U 10 
G1U C13  C11 C 0 1 Y N N 11.221 4.169  -8.129  0.352  -2.520 -0.502 C13  G1U 11 
G1U C15  C12 C 0 1 Y N N 9.985  3.003  -6.377  -1.342 -1.293 0.801  C15  G1U 12 
G1U C16  C13 C 0 1 N N N 9.536  2.108  -5.230  -2.532 -0.734 1.539  C16  G1U 13 
G1U C18  C14 C 0 1 N N N 10.436 0.757  -3.690  -4.327 0.882  1.379  C18  G1U 14 
G1U C19  C15 C 0 1 N N N 11.619 0.599  -2.718  -5.008 1.881  0.441  C19  G1U 15 
G1U C20  C16 C 0 1 N N N 11.793 1.727  -1.831  -5.645 1.124  -0.728 C20  G1U 16 
G1U C22  C17 C 0 1 N N N 11.760 2.993  -2.536  -4.564 0.316  -1.452 C22  G1U 17 
G1U C23  C18 C 0 1 N N N 10.628 3.106  -3.552  -3.895 -0.637 -0.459 C23  G1U 18 
G1U N05  N1  N 0 1 Y N N 7.845  5.846  -8.663  3.253  -1.588 -0.345 N05  G1U 19 
G1U N17  N2  N 0 1 N N N 10.508 1.980  -4.449  -3.301 0.136  0.639  N17  G1U 20 
G1U N21  N3  N 0 1 N N N 13.054 1.619  -1.080  -6.250 2.082  -1.662 N21  G1U 21 
G1U N24  N4  N 0 1 Y N N 9.179  3.955  -6.964  -0.182 -0.734 0.749  N24  G1U 22 
G1U O10  O1  O 0 1 N N N 7.350  9.019  -11.301 5.373  2.033  0.813  O10  G1U 23 
G1U S14  S1  S 0 1 Y N N 11.478 2.987  -7.056  -1.342 -2.757 -0.079 S14  G1U 24 
G1U H013 H1  H 0 0 N N N 13.007 7.632  -9.102  1.094  0.979  2.273  H013 G1U 25 
G1U H011 H2  H 0 0 N N N 11.570 8.548  -8.533  2.492  2.078  2.193  H011 G1U 26 
G1U H012 H3  H 0 0 N N N 11.906 6.909  -7.881  0.843  2.718  1.993  H012 G1U 27 
G1U H022 H4  H 0 0 N N N 11.541 5.942  -10.120 0.599  1.433  -0.113 H022 G1U 28 
G1U H021 H5  H 0 0 N N N 11.205 7.581  -10.773 1.996  2.533  -0.194 H021 G1U 29 
G1U H071 H6  H 0 0 N N N 5.513  6.697  -10.399 5.914  -1.328 -1.762 H071 G1U 30 
G1U H073 H7  H 0 0 N N N 5.408  6.965  -8.626  6.455  -0.554 -0.253 H073 G1U 31 
G1U H072 H8  H 0 0 N N N 5.858  8.321  -9.714  5.900  -2.246 -0.237 H072 G1U 32 
G1U H111 H9  H 0 0 N N N 9.324  10.447 -11.738 4.277  3.331  -1.472 H111 G1U 33 
G1U H112 H10 H 0 0 N N N 10.044 9.931  -10.175 6.001  2.891  -1.509 H112 G1U 34 
G1U H113 H11 H 0 0 N N N 10.387 9.000  -11.672 4.803  1.864  -2.333 H113 G1U 35 
G1U H131 H12 H 0 0 N N N 11.951 4.529  -8.839  0.957  -3.184 -1.101 H131 G1U 36 
G1U H162 H13 H 0 0 N N N 8.689  2.570  -4.702  -3.164 -1.553 1.881  H162 G1U 37 
G1U H161 H14 H 0 0 N N N 9.234  1.124  -5.618  -2.189 -0.157 2.397  H161 G1U 38 
G1U H181 H15 H 0 0 N N N 9.501  0.755  -3.111  -3.860 1.419  2.204  H181 G1U 39 
G1U H182 H16 H 0 0 N N N 10.437 -0.093 -4.388  -5.069 0.187  1.771  H182 G1U 40 
G1U H191 H17 H 0 0 N N N 11.450 -0.301 -2.108  -5.780 2.424  0.986  H191 G1U 41 
G1U H192 H18 H 0 0 N N N 12.539 0.475  -3.307  -4.268 2.585  0.059  H192 G1U 42 
G1U H201 H19 H 0 0 N N N 10.968 1.720  -1.104  -6.412 0.449  -0.350 H201 G1U 43 
G1U H222 H20 H 0 0 N N N 12.715 3.119  -3.067  -5.018 -0.259 -2.259 H222 G1U 44 
G1U H221 H21 H 0 0 N N N 11.643 3.798  -1.796  -3.817 0.995  -1.865 H221 G1U 45 
G1U H231 H22 H 0 0 N N N 10.799 4.009  -4.156  -4.640 -1.325 -0.058 H231 G1U 46 
G1U H232 H23 H 0 0 N N N 9.682  3.207  -3.001  -3.115 -1.203 -0.969 H232 G1U 47 
G1U H051 H24 H 0 0 N N N 7.260  5.242  -8.123  3.259  -2.551 -0.460 H051 G1U 48 
G1U H212 H26 H 0 0 N N N 13.151 2.409  -0.475  -6.677 1.606  -2.443 H212 G1U 49 
G1U H211 H27 H 0 0 N N N 13.046 0.781  -0.535  -6.918 2.674  -1.191 H211 G1U 50 
# 
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 
G1U O10 C09  DOUB N N 1  
G1U C11 C09  SING N N 2  
G1U C09 C08  SING N N 3  
G1U C08 C03  SING Y N 4  
G1U C08 C06  DOUB Y N 5  
G1U C02 C03  SING N N 6  
G1U C02 C01  SING N N 7  
G1U C07 C06  SING N N 8  
G1U C03 C04  DOUB Y N 9  
G1U C06 N05  SING Y N 10 
G1U C04 N05  SING Y N 11 
G1U C04 C12  SING N N 12 
G1U C13 C12  DOUB Y N 13 
G1U C13 S14  SING Y N 14 
G1U C12 N24  SING Y N 15 
G1U S14 C15  SING Y N 16 
G1U N24 C15  DOUB Y N 17 
G1U C15 C16  SING N N 18 
G1U C16 N17  SING N N 19 
G1U N17 C18  SING N N 20 
G1U N17 C23  SING N N 21 
G1U C18 C19  SING N N 22 
G1U C23 C22  SING N N 23 
G1U C19 C20  SING N N 24 
G1U C22 C20  SING N N 25 
G1U C20 N21  SING N N 26 
G1U C01 H013 SING N N 27 
G1U C01 H011 SING N N 28 
G1U C01 H012 SING N N 29 
G1U C02 H022 SING N N 30 
G1U C02 H021 SING N N 31 
G1U C07 H071 SING N N 32 
G1U C07 H073 SING N N 33 
G1U C07 H072 SING N N 34 
G1U C11 H111 SING N N 35 
G1U C11 H112 SING N N 36 
G1U C11 H113 SING N N 37 
G1U C13 H131 SING N N 38 
G1U C16 H162 SING N N 39 
G1U C16 H161 SING N N 40 
G1U C18 H181 SING N N 41 
G1U C18 H182 SING N N 42 
G1U C19 H191 SING N N 43 
G1U C19 H192 SING N N 44 
G1U C20 H201 SING N N 45 
G1U C22 H222 SING N N 46 
G1U C22 H221 SING N N 47 
G1U C23 H231 SING N N 48 
G1U C23 H232 SING N N 49 
G1U N05 H051 SING N N 50 
G1U N21 H212 SING N N 51 
G1U N21 H211 SING N N 52 
# 
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 
G1U InChI            InChI                1.06  "InChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3" 
G1U InChIKey         InChI                1.06  XYCAHFXOGWMTBZ-UHFFFAOYSA-N                                                                                              
G1U SMILES_CANONICAL CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2"                                                                           
G1U SMILES           CACTVS               3.385 "CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2"                                                                           
G1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C"                                                                           
G1U SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           G1U 
_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-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-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 
G1U "Create component"  2022-01-26 PDBE 
G1U "Modify descriptor" 2022-08-22 RCSB 
G1U "Initial release"   2022-09-28 RCSB 
# 
