data_SG0
# 
_chem_comp.id                                    SG0 
_chem_comp.name                                  "4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-15 
_chem_comp.pdbx_modified_date                    2023-12-22 
_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                        279.358 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SG0 
_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        8BZC 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
SG0 C1  C1  C 0 1 N N N N N N 20.165 22.848 -7.998 -3.902 -0.907 -0.245 C1  SG0 1  
SG0 C2  C2  C 0 1 N N N N N N 20.113 24.082 -7.110 -4.636 -2.086 -0.886 C2  SG0 2  
SG0 C3  C3  C 0 1 Y N N N N N 18.994 21.074 -6.751 -1.643 -0.196 -0.035 C3  SG0 3  
SG0 C4  C4  C 0 1 Y N N N N N 19.036 19.679 -6.693 -0.263 -0.447 0.007  C4  SG0 4  
SG0 C5  C5  C 0 1 Y N N N N N 19.490 17.250 -6.649 2.163  -1.124 0.074  C5  SG0 5  
SG0 C6  C6  C 0 1 N N N N N N 20.138 15.958 -6.692 3.480  -1.786 0.102  C6  SG0 6  
SG0 C10 C7  C 0 1 N N R N N N 15.469 18.806 -5.744 1.071  3.111  0.155  C10 SG0 7  
SG0 C11 C8  C 0 1 Y N N N N N 16.678 21.003 -6.150 -1.218 2.162  0.047  C11 SG0 8  
SG0 N   N1  N 0 1 N N N N N N 19.653 15.090 -5.804 4.569  -1.069 0.162  N   SG0 9  
SG0 C   C9  C 0 1 N N N N N N 19.101 22.841 -9.080 -4.512 -0.611 1.127  C   SG0 10 
SG0 O   O1  O 0 1 N N N N N N 20.169 21.690 -7.106 -2.520 -1.234 -0.090 O   SG0 11 
SG0 C12 C10 C 0 1 Y N N N N N 17.809 21.735 -6.469 -2.111 1.101  -0.015 C12 SG0 12 
SG0 C7  C11 C 0 1 Y N N N N N 18.202 17.523 -6.350 1.976  0.197  0.105  C7  SG0 13 
SG0 C8  C12 C 0 1 Y N N N N N 17.899 18.921 -6.362 0.637  0.622  0.069  C8  SG0 14 
SG0 C9  C13 C 0 1 Y N N N N N 16.711 19.611 -6.092 0.123  1.941  0.089  C9  SG0 15 
SG0 N1  N2  N 0 1 N N N N N N 21.085 15.678 -7.503 3.562  -3.162 0.066  N1  SG0 16 
SG0 N2  N3  N 0 1 N N N N N N 14.952 18.517 -6.855 0.328  4.323  0.522  N2  SG0 17 
SG0 O1  O2  O 0 1 N N N N N N 14.499 19.622 -5.148 1.688  3.297  -1.120 O1  SG0 18 
SG0 S   S1  S 0 1 Y N N N N N 20.437 18.681 -6.977 0.625  -1.966 -0.005 S   SG0 19 
SG0 H3  H1  H 0 1 N N N N N N 21.138 22.870 -8.511 -3.999 -0.028 -0.883 H3  SG0 20 
SG0 H4  H2  H 0 1 N N N N N N 20.907 24.022 -6.352 -4.540 -2.965 -0.248 H4  SG0 21 
SG0 H6  H3  H 0 1 N N N N N N 20.260 24.982 -7.725 -5.691 -1.837 -1.004 H6  SG0 22 
SG0 H5  H4  H 0 1 N N N N N N 19.134 24.134 -6.612 -4.202 -2.297 -1.863 H5  SG0 23 
SG0 H11 H5  H 0 1 N N N N N N 15.733 17.943 -5.115 1.838  2.914  0.905  H11 SG0 24 
SG0 H15 H6  H 0 1 N N N N N N 15.753 21.520 -5.942 -1.593 3.175  0.063  H15 SG0 25 
SG0 H7  H7  H 0 1 N N N N N N 18.917 15.487 -5.256 4.512  -0.101 0.187  H7  SG0 26 
SG0 H   H8  H 0 1 N N N N N N 19.196 21.925 -9.682 -4.416 -1.490 1.765  H   SG0 27 
SG0 H2  H9  H 0 1 N N N N N N 18.105 22.872 -8.615 -3.989 0.229  1.584  H2  SG0 28 
SG0 H1  H10 H 0 1 N N N N N N 19.231 23.721 -9.728 -5.567 -0.362 1.009  H1  SG0 29 
SG0 H16 H11 H 0 1 N N N N N N 17.768 22.814 -6.498 -3.173 1.291  -0.048 H16 SG0 30 
SG0 H10 H12 H 0 1 N N N N N N 17.472 16.760 -6.124 2.800  0.894  0.155  H10 SG0 31 
SG0 H17 H13 H 0 1 N N N N N N 21.501 14.769 -7.491 2.752  -3.695 0.022  H17 SG0 32 
SG0 H9  H14 H 0 1 N N N N N N 21.410 16.368 -8.149 4.429  -3.597 0.084  H9  SG0 33 
SG0 H18 H15 H 0 1 N N N N N N 14.121 17.981 -6.707 -0.390 4.527  -0.158 H18 SG0 34 
SG0 H13 H16 H 0 1 N N N N N N 14.724 19.358 -7.345 -0.064 4.241  1.448  H13 SG0 35 
SG0 H12 H18 H 0 1 N N N N N N 14.800 19.897 -4.290 2.312  4.035  -1.151 H12 SG0 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 
SG0 C   C1  SING N N 1  
SG0 C1  C2  SING N N 2  
SG0 C1  O   SING N N 3  
SG0 N1  C6  SING N N 4  
SG0 O   C3  SING N N 5  
SG0 S   C4  SING Y N 6  
SG0 S   C5  SING Y N 7  
SG0 N2  C10 SING N N 8  
SG0 C3  C4  DOUB Y N 9  
SG0 C3  C12 SING Y N 10 
SG0 C4  C8  SING Y N 11 
SG0 C6  C5  SING N N 12 
SG0 C6  N   DOUB N N 13 
SG0 C5  C7  DOUB Y N 14 
SG0 C12 C11 DOUB Y N 15 
SG0 C8  C7  SING Y N 16 
SG0 C8  C9  DOUB Y N 17 
SG0 C11 C9  SING Y N 18 
SG0 C9  C10 SING N N 19 
SG0 C10 O1  SING N N 20 
SG0 C1  H3  SING N N 21 
SG0 C2  H4  SING N N 22 
SG0 C2  H6  SING N N 23 
SG0 C2  H5  SING N N 24 
SG0 C10 H11 SING N N 25 
SG0 C11 H15 SING N N 26 
SG0 N   H7  SING N N 27 
SG0 C   H   SING N N 28 
SG0 C   H2  SING N N 29 
SG0 C   H1  SING N N 30 
SG0 C12 H16 SING N N 31 
SG0 C7  H10 SING N N 32 
SG0 N1  H17 SING N N 33 
SG0 N1  H9  SING N N 34 
SG0 N2  H18 SING N N 35 
SG0 N2  H13 SING N N 36 
SG0 O1  H12 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 
SG0 InChI            InChI                1.06  "InChI=1S/C13H17N3O2S/c1-6(2)18-9-4-3-7(13(16)17)8-5-10(12(14)15)19-11(8)9/h3-6,13,17H,16H2,1-2H3,(H3,14,15)/t13-/m1/s1" 
SG0 InChIKey         InChI                1.06  AHQCRVYDVIFTJY-CYBMUJFWSA-N                                                                                              
SG0 SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1ccc([C@H](N)O)c2cc(sc12)C(N)=N"                                                                                 
SG0 SMILES           CACTVS               3.385 "CC(C)Oc1ccc([CH](N)O)c2cc(sc12)C(N)=N"                                                                                  
SG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)[C@H](N)O)/N"                                                                           
SG0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)C(N)O"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           SG0 
_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        "4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SG0 "Create component" 2022-12-15 PDBE 
SG0 "Modify formula"   2023-05-15 PDBE 
SG0 "Initial release"  2023-12-27 RCSB 
# 
