data_GJ6
# 
_chem_comp.id                                    GJ6 
_chem_comp.name                                  "(5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-13 
_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                        237.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJ6 
_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        7XK9 
_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 
GJ6 C4  C1  C 0 1 Y N N 0.771  -12.233 -48.210 -2.666 0.662  -0.101 C4  GJ6 1  
GJ6 C5  C2  C 0 1 Y N N -0.450 -12.658 -48.767 -1.294 0.595  0.122  C5  GJ6 2  
GJ6 C6  C3  C 0 1 Y N N -1.581 -12.779 -47.948 -0.687 -0.632 0.276  C6  GJ6 3  
GJ6 C11 C4  C 0 1 N N N -4.849 -11.183 -51.079 3.789  -0.148 -0.422 C11 GJ6 4  
GJ6 C7  C5  C 0 1 N N N -0.529 -13.030 -50.223 -0.527 1.890  0.176  C7  GJ6 5  
GJ6 C8  C6  C 0 1 N N N -1.875 -12.693 -50.834 0.831  1.684  0.843  C8  GJ6 6  
GJ6 C9  C7  C 0 1 N N R -2.991 -12.370 -49.822 1.531  0.503  0.161  C9  GJ6 7  
GJ6 C10 C8  C 0 1 N N R -2.925 -13.188 -48.526 0.790  -0.779 0.537  C10 GJ6 8  
GJ6 C12 C9  C 0 1 N N N -6.247 -11.450 -51.610 4.272  0.968  -1.350 C12 GJ6 9  
GJ6 C13 C10 C 0 1 N N N -3.943 -10.667 -52.174 4.995  -0.826 0.231  C13 GJ6 10 
GJ6 N1  N1  N 0 1 N N N -4.312 -12.427 -50.487 2.924  0.421  0.620  N1  GJ6 11 
GJ6 C3  C11 C 0 1 Y N N 0.850  -11.891 -46.865 -3.424 -0.499 -0.174 C3  GJ6 12 
GJ6 C1  C12 C 0 1 Y N N -1.485 -12.383 -46.615 -1.447 -1.792 0.200  C1  GJ6 13 
GJ6 C2  C13 C 0 1 Y N N -0.283 -11.964 -46.074 -2.807 -1.730 -0.024 C2  GJ6 14 
GJ6 O1  O1  O 0 1 N N N 1.885  -12.160 -49.008 -3.269 1.873  -0.242 O1  GJ6 15 
GJ6 O2  O2  O 0 1 N N N 2.058  -11.489 -46.380 -4.765 -0.428 -0.392 O2  GJ6 16 
GJ6 O3  O3  O 0 1 N N N -4.013 -12.847 -47.668 1.300  -1.863 -0.241 O3  GJ6 17 
GJ6 H13 H1  H 0 1 N N N -4.917 -10.416 -50.294 3.227  -0.883 -0.999 H13 GJ6 18 
GJ6 H4  H2  H 0 1 N N N -0.358 -14.112 -50.321 -0.377 2.261  -0.838 H4  GJ6 19 
GJ6 H3  H3  H 0 1 N N N 0.254  -12.484 -50.770 -1.099 2.623  0.746  H3  GJ6 20 
GJ6 H5  H4  H 0 1 N N N -1.743 -11.817 -51.487 1.436  2.584  0.730  H5  GJ6 21 
GJ6 H6  H5  H 0 1 N N N -2.200 -13.554 -51.437 0.690  1.466  1.902  H6  GJ6 22 
GJ6 H7  H6  H 0 1 N N N -2.834 -11.322 -49.526 1.507  0.637  -0.920 H7  GJ6 23 
GJ6 H8  H7  H 0 1 N N N -2.922 -14.262 -48.763 0.949  -0.989 1.594  H8  GJ6 24 
GJ6 H15 H8  H 0 1 N N N -6.884 -11.824 -50.795 3.412  1.501  -1.756 H15 GJ6 25 
GJ6 H16 H9  H 0 1 N N N -6.672 -10.517 -52.009 4.897  1.662  -0.789 H16 GJ6 26 
GJ6 H14 H10 H 0 1 N N N -6.197 -12.202 -52.411 4.851  0.536  -2.167 H14 GJ6 27 
GJ6 H18 H11 H 0 1 N N N -2.939 -10.482 -51.764 4.651  -1.622 0.892  H18 GJ6 28 
GJ6 H19 H12 H 0 1 N N N -3.878 -11.414 -52.979 5.637  -1.249 -0.542 H19 GJ6 29 
GJ6 H17 H13 H 0 1 N N N -4.353 -9.729  -52.577 5.557  -0.092 0.808  H17 GJ6 30 
GJ6 H20 H14 H 0 1 N N N -4.974 -12.741 -49.806 2.992  -0.108 1.476  H20 GJ6 31 
GJ6 H1  H16 H 0 1 N N N -2.367 -12.404 -45.992 -0.968 -2.753 0.316  H1  GJ6 32 
GJ6 H2  H17 H 0 1 N N N -0.229 -11.693 -45.030 -3.389 -2.639 -0.082 H2  GJ6 33 
GJ6 H9  H18 H 0 1 N N N 2.625  -11.860 -48.493 -3.579 2.257  0.590  H9  GJ6 34 
GJ6 H10 H19 H 0 1 N N N 1.977  -11.286 -45.456 -5.013 -0.444 -1.326 H10 GJ6 35 
GJ6 H11 H20 H 0 1 N N N -3.960 -13.360 -46.870 0.877  -2.713 -0.057 H11 GJ6 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 
GJ6 C13 C11 SING N N 1  
GJ6 C12 C11 SING N N 2  
GJ6 C11 N1  SING N N 3  
GJ6 C8  C7  SING N N 4  
GJ6 C8  C9  SING N N 5  
GJ6 N1  C9  SING N N 6  
GJ6 C7  C5  SING N N 7  
GJ6 C9  C10 SING N N 8  
GJ6 O1  C4  SING N N 9  
GJ6 C5  C4  DOUB Y N 10 
GJ6 C5  C6  SING Y N 11 
GJ6 C10 C6  SING N N 12 
GJ6 C10 O3  SING N N 13 
GJ6 C4  C3  SING Y N 14 
GJ6 C6  C1  DOUB Y N 15 
GJ6 C3  O2  SING N N 16 
GJ6 C3  C2  DOUB Y N 17 
GJ6 C1  C2  SING Y N 18 
GJ6 C11 H13 SING N N 19 
GJ6 C7  H4  SING N N 20 
GJ6 C7  H3  SING N N 21 
GJ6 C8  H5  SING N N 22 
GJ6 C8  H6  SING N N 23 
GJ6 C9  H7  SING N N 24 
GJ6 C10 H8  SING N N 25 
GJ6 C12 H15 SING N N 26 
GJ6 C12 H16 SING N N 27 
GJ6 C12 H14 SING N N 28 
GJ6 C13 H18 SING N N 29 
GJ6 C13 H19 SING N N 30 
GJ6 C13 H17 SING N N 31 
GJ6 N1  H20 SING N N 32 
GJ6 C1  H1  SING N N 33 
GJ6 C2  H2  SING N N 34 
GJ6 O1  H9  SING N N 35 
GJ6 O2  H10 SING N N 36 
GJ6 O3  H11 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 
GJ6 InChI            InChI                1.03  "InChI=1S/C13H19NO3/c1-7(2)14-10-5-3-9-8(12(10)16)4-6-11(15)13(9)17/h4,6-7,10,12,14-17H,3,5H2,1-2H3/t10-,12-/m1/s1" 
GJ6 InChIKey         InChI                1.03  VYPNBBZHLGJXPR-ZYHUDNBSSA-N                                                                                         
GJ6 SMILES_CANONICAL CACTVS               3.385 "CC(C)N[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O"                                                                              
GJ6 SMILES           CACTVS               3.385 "CC(C)N[CH]1CCc2c(O)c(O)ccc2[CH]1O"                                                                                 
GJ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O"                                                                              
GJ6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)NC1CCc2c(ccc(c2O)O)C1O"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           GJ6 
_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-(propan-2-ylamino)-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 
GJ6 "Create component" 2022-05-13 PDBJ 
GJ6 "Initial release"  2023-04-26 RCSB 
# 
