data_G1I
# 
_chem_comp.id                                    G1I 
_chem_comp.name                                  "(5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-02 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        209.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G1I 
_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        7XKA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
G1I CAA C1  C 0 1 Y N N -1.394 -11.784 -46.388 -0.998 1.791  -0.199 CAA G1I 1  
G1I CAB C2  C 0 1 Y N N -0.212 -11.429 -45.920 -2.356 1.593  -0.060 CAB G1I 2  
G1I CAC C3  C 0 1 Y N N 1.011  -11.386 -46.842 -2.853 0.308  0.082  CAC G1I 3  
G1I CAD C4  C 0 1 Y N N 0.888  -11.706 -48.116 -1.976 -0.770 0.087  CAD G1I 4  
G1I CAE C5  C 0 1 Y N N -0.484 -12.112 -48.647 -0.607 -0.565 -0.051 CAE G1I 5  
G1I CAF C6  C 0 1 Y N N -1.534 -12.156 -47.861 -0.120 0.715  -0.204 CAF G1I 6  
G1I CAG C7  C 0 1 N N N -0.554 -12.466 -50.133 0.290  -1.775 -0.023 CAG G1I 7  
G1I CAH C8  C 0 1 N N N -1.942 -12.360 -50.774 1.661  -1.442 -0.608 CAH G1I 8  
G1I CAI C9  C 0 1 N N R -3.006 -11.848 -49.799 2.190  -0.181 0.086  CAI G1I 9  
G1I CAJ C10 C 0 1 N N R -2.868 -12.572 -48.463 1.347  1.008  -0.375 CAJ G1I 10 
G1I CAO C11 C 0 1 N N N -4.636 -11.085 -51.348 4.494  -0.740 0.579  CAO G1I 11 
G1I NAN N1  N 0 1 N N N -4.329 -12.092 -50.346 3.594  0.035  -0.286 NAN G1I 12 
G1I OAK O1  O 0 1 N N N 1.995  -11.668 -48.976 -2.460 -2.034 0.227  OAK G1I 13 
G1I OAL O2  O 0 1 N N N 2.260  -11.006 -46.333 -4.190 0.102  0.218  OAL G1I 14 
G1I OAM O3  O 0 1 N N N -3.920 -12.228 -47.612 1.689  2.157  0.403  OAM G1I 15 
G1I H1  H1  H 0 1 N N N -2.254 -11.811 -45.735 -0.613 2.795  -0.311 H1  G1I 16 
G1I H2  H2  H 0 1 N N N -0.106 -11.166 -44.878 -3.030 2.437  -0.062 H2  G1I 17 
G1I H3  H3  H 0 1 N N N -0.205 -13.502 -50.251 0.411  -2.109 1.008  H3  G1I 18 
G1I H4  H4  H 0 1 N N N 0.122  -11.788 -50.675 -0.166 -2.574 -0.608 H4  G1I 19 
G1I H5  H5  H 0 1 N N N -1.884 -11.668 -51.627 2.345  -2.272 -0.434 H5  G1I 20 
G1I H6  H6  H 0 1 N N N -2.242 -13.356 -51.131 1.568  -1.260 -1.679 H6  G1I 21 
G1I H7  H7  H 0 1 N N N -2.856 -10.770 -49.640 2.110  -0.296 1.167  H7  G1I 22 
G1I H8  H8  H 0 1 N N N -2.854 -13.657 -48.646 1.556  1.211  -1.425 H8  G1I 23 
G1I H9  H9  H 0 1 N N N -5.638 -11.272 -51.761 4.266  -1.801 0.481  H9  G1I 24 
G1I H10 H10 H 0 1 N N N -4.610 -10.087 -50.885 5.527  -0.561 0.281  H10 G1I 25 
G1I H11 H11 H 0 1 N N N -3.892 -11.133 -52.156 4.356  -0.432 1.615  H11 G1I 26 
G1I H12 H12 H 0 1 N N N -5.006 -12.048 -49.611 3.827  1.017  -0.263 H12 G1I 27 
G1I H14 H14 H 0 1 N N N 2.765  -11.398 -48.490 -2.678 -2.466 -0.610 H14 G1I 28 
G1I H15 H15 H 0 1 N N N 2.179  -10.809 -45.407 -4.655 -0.024 -0.621 H15 G1I 29 
G1I H16 H16 H 0 1 N N N -3.822 -12.685 -46.785 1.194  2.954  0.167  H16 G1I 30 
# 
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 
G1I CAO NAN SING N N 1  
G1I CAH CAG SING N N 2  
G1I CAH CAI SING N N 3  
G1I NAN CAI SING N N 4  
G1I CAG CAE SING N N 5  
G1I CAI CAJ SING N N 6  
G1I OAK CAD SING N N 7  
G1I CAE CAD DOUB Y N 8  
G1I CAE CAF SING Y N 9  
G1I CAJ CAF SING N N 10 
G1I CAJ OAM SING N N 11 
G1I CAD CAC SING Y N 12 
G1I CAF CAA DOUB Y N 13 
G1I CAC OAL SING N N 14 
G1I CAC CAB DOUB Y N 15 
G1I CAA CAB SING Y N 16 
G1I CAA H1  SING N N 17 
G1I CAB H2  SING N N 18 
G1I CAG H3  SING N N 19 
G1I CAG H4  SING N N 20 
G1I CAH H5  SING N N 21 
G1I CAH H6  SING N N 22 
G1I CAI H7  SING N N 23 
G1I CAJ H8  SING N N 24 
G1I CAO H9  SING N N 25 
G1I CAO H10 SING N N 26 
G1I CAO H11 SING N N 27 
G1I NAN H12 SING N N 28 
G1I OAK H14 SING N N 29 
G1I OAL H15 SING N N 30 
G1I OAM H16 SING N N 31 
# 
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 
G1I InChI            InChI                1.03  "InChI=1S/C11H15NO3/c1-12-8-4-2-7-6(10(8)14)3-5-9(13)11(7)15/h3,5,8,10,12-15H,2,4H2,1H3/t8-,10-/m1/s1" 
G1I InChIKey         InChI                1.03  VJBMHARWYAGTQQ-PSASIEDQSA-N                                                                            
G1I SMILES_CANONICAL CACTVS               3.385 "CN[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O"                                                                     
G1I SMILES           CACTVS               3.385 "CN[CH]1CCc2c(O)c(O)ccc2[CH]1O"                                                                        
G1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O"                                                                     
G1I SMILES           "OpenEye OEToolkits" 2.0.7 "CNC1CCc2c(ccc(c2O)O)C1O"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           G1I 
_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        "(5~{R},6~{R})-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G1I "Create component" 2022-05-02 PDBJ 
G1I "Initial release"  2023-04-26 RCSB 
# 
