data_GJI
# 
_chem_comp.id                                    GJI 
_chem_comp.name                                  "3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 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                     2022-02-03 
_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                        316.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GJI 
_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        7QYT 
_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 
GJI C11 C1  C 0 1 N N N -41.363 36.904 -18.871 4.489  0.518  0.223  C11 GJI 1  
GJI C12 C2  C 0 1 N N N -42.384 36.399 -19.891 5.660  -0.382 0.625  C12 GJI 2  
GJI C14 C3  C 0 1 N N N -43.903 37.826 -18.574 4.353  -2.338 0.054  C14 GJI 3  
GJI C15 C4  C 0 1 N N N -42.774 38.903 -18.414 3.182  -1.439 -0.348 C15 GJI 4  
GJI C01 C5  C 0 1 N N N -33.796 37.015 -19.940 -5.000 1.961  0.355  C01 GJI 5  
GJI C02 C6  C 0 1 Y N N -34.818 38.170 -20.290 -3.678 1.256  0.189  C02 GJI 6  
GJI C04 C7  C 0 1 Y N N -36.732 39.343 -20.296 -1.472 0.899  0.003  C04 GJI 7  
GJI C05 C8  C 0 1 Y N N -38.124 39.690 -19.977 -0.020 1.171  -0.065 C05 GJI 8  
GJI C06 C9  C 0 1 Y N N -38.739 40.969 -20.010 0.472  2.364  -0.448 C06 GJI 9  
GJI C08 C10 C 0 1 Y N N -40.304 39.231 -19.274 2.138  0.609  0.156  C08 GJI 10 
GJI C16 C11 C 0 1 Y N N -35.817 40.040 -21.107 -2.047 -0.311 -0.092 C16 GJI 11 
GJI C17 C12 C 0 1 N N N -35.906 41.364 -21.928 -1.458 -1.683 -0.274 C17 GJI 12 
GJI C18 C13 C 0 1 N N N -34.499 41.996 -22.146 -2.486 -2.727 0.175  C18 GJI 13 
GJI C19 C14 C 0 1 N N N -33.503 41.013 -22.682 -3.829 -2.520 -0.529 C19 GJI 14 
GJI C20 C15 C 0 1 N N N -33.394 39.784 -21.889 -4.442 -1.211 -0.052 C20 GJI 15 
GJI C22 C16 C 0 1 Y N N -34.610 39.286 -21.091 -3.502 -0.085 0.024  C22 GJI 16 
GJI N03 N1  N 0 1 Y N N -36.123 38.242 -19.826 -2.460 1.844  0.172  N03 GJI 17 
GJI N09 N2  N 0 1 Y N N -39.066 38.673 -19.541 0.894  0.255  0.254  N09 GJI 18 
GJI N10 N3  N 0 1 N N N -41.438 38.413 -18.849 3.225  -0.200 0.442  N10 GJI 19 
GJI N13 N4  N 0 1 N N N -43.718 36.768 -19.542 5.617  -1.620 -0.165 N13 GJI 20 
GJI O21 O1  O 0 1 N N N -32.360 39.159 -21.862 -5.615 -1.107 0.242  O21 GJI 21 
GJI S07 S1  S 0 1 Y N N -40.273 40.822 -19.564 2.231  2.279  -0.395 S07 GJI 22 
GJI H1  H1  H 0 1 N N N -41.600 36.503 -17.874 4.502  1.424  0.828  H1  GJI 23 
GJI H2  H2  H 0 1 N N N -40.352 36.584 -19.164 4.578  0.782  -0.831 H2  GJI 24 
GJI H3  H3  H 0 1 N N N -42.321 35.302 -19.943 6.599  0.138  0.436  H3  GJI 25 
GJI H4  H4  H 0 1 N N N -42.144 36.827 -20.875 5.585  -0.624 1.685  H4  GJI 26 
GJI H5  H5  H 0 1 N N N -44.824 38.360 -18.850 4.264  -2.602 1.108  H5  GJI 27 
GJI H6  H6  H 0 1 N N N -44.036 37.348 -17.592 4.340  -3.245 -0.550 H6  GJI 28 
GJI H7  H7  H 0 1 N N N -42.713 39.193 -17.355 3.257  -1.196 -1.408 H7  GJI 29 
GJI H8  H8  H 0 1 N N N -43.039 39.782 -19.020 2.243  -1.959 -0.159 H8  GJI 30 
GJI H9  H9  H 0 1 N N N -33.237 37.283 -19.031 -5.386 2.243  -0.624 H9  GJI 31 
GJI H10 H10 H 0 1 N N N -34.346 36.078 -19.769 -5.708 1.294  0.847  H10 GJI 32 
GJI H11 H11 H 0 1 N N N -33.094 36.881 -20.776 -4.861 2.855  0.962  H11 GJI 33 
GJI H12 H12 H 0 1 N N N -38.253 41.892 -20.290 -0.111 3.225  -0.739 H12 GJI 34 
GJI H13 H13 H 0 1 N N N -36.539 42.080 -21.384 -1.214 -1.839 -1.325 H13 GJI 35 
GJI H14 H14 H 0 1 N N N -36.356 41.147 -22.908 -0.554 -1.775 0.328  H14 GJI 36 
GJI H15 H15 H 0 1 N N N -34.132 42.380 -21.183 -2.109 -3.723 -0.059 H15 GJI 37 
GJI H16 H16 H 0 1 N N N -34.593 42.827 -22.860 -2.632 -2.644 1.252  H16 GJI 38 
GJI H17 H17 H 0 1 N N N -33.802 40.740 -23.705 -3.672 -2.478 -1.607 H17 GJI 39 
GJI H18 H18 H 0 1 N N N -32.516 41.498 -22.706 -4.498 -3.346 -0.288 H18 GJI 40 
GJI H19 H19 H 0 1 N N N -36.551 37.567 -19.225 -2.305 2.797  0.265  H19 GJI 41 
GJI H20 H20 H 0 1 N N N -44.177 37.053 -20.384 5.758  -1.429 -1.145 H20 GJI 42 
# 
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 
GJI C19 C18 SING N N 1  
GJI C19 C20 SING N N 2  
GJI C18 C17 SING N N 3  
GJI C17 C16 SING N N 4  
GJI C20 O21 DOUB N N 5  
GJI C20 C22 SING N N 6  
GJI C16 C22 SING Y N 7  
GJI C16 C04 DOUB Y N 8  
GJI C22 C02 DOUB Y N 9  
GJI C04 C05 SING N N 10 
GJI C04 N03 SING Y N 11 
GJI C02 C01 SING N N 12 
GJI C02 N03 SING Y N 13 
GJI C06 C05 DOUB Y N 14 
GJI C06 S07 SING Y N 15 
GJI C05 N09 SING Y N 16 
GJI C12 N13 SING N N 17 
GJI C12 C11 SING N N 18 
GJI S07 C08 SING Y N 19 
GJI N13 C14 SING N N 20 
GJI N09 C08 DOUB Y N 21 
GJI C08 N10 SING N N 22 
GJI C11 N10 SING N N 23 
GJI N10 C15 SING N N 24 
GJI C14 C15 SING N N 25 
GJI C11 H1  SING N N 26 
GJI C11 H2  SING N N 27 
GJI C12 H3  SING N N 28 
GJI C12 H4  SING N N 29 
GJI C14 H5  SING N N 30 
GJI C14 H6  SING N N 31 
GJI C15 H7  SING N N 32 
GJI C15 H8  SING N N 33 
GJI C01 H9  SING N N 34 
GJI C01 H10 SING N N 35 
GJI C01 H11 SING N N 36 
GJI C06 H12 SING N N 37 
GJI C17 H13 SING N N 38 
GJI C17 H14 SING N N 39 
GJI C18 H15 SING N N 40 
GJI C18 H16 SING N N 41 
GJI C19 H17 SING N N 42 
GJI C19 H18 SING N N 43 
GJI N03 H19 SING N N 44 
GJI N13 H20 SING N N 45 
# 
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 
GJI InChI            InChI                1.06  "InChI=1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3" 
GJI InChIKey         InChI                1.06  HRDOIKMHSZXEOA-UHFFFAOYSA-N                                                                                     
GJI SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4"                                                                      
GJI SMILES           CACTVS               3.385 "Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4"                                                                      
GJI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3csc(n3)N4CCNCC4)CCCC2=O"                                                                      
GJI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(c([nH]1)c3csc(n3)N4CCNCC4)CCCC2=O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           GJI 
_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        "3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GJI "Create component"  2022-02-03 PDBE 
GJI "Modify descriptor" 2022-08-22 RCSB 
GJI "Initial release"   2022-09-28 RCSB 
# 
