data_WRI
# 
_chem_comp.id                                    WRI 
_chem_comp.name                                  "(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-10 
_chem_comp.pdbx_modified_date                    2024-03-08 
_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                        317.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WRI 
_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        8UFU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
WRI C02 C1  C 0 1 Y N N N N N 67.741 28.520 -188.151 5.221  -1.134 -0.136 C02 WRI 1  
WRI C03 C2  C 0 1 Y N N N N N 67.714 29.888 -188.345 5.606  0.214  -0.173 C03 WRI 2  
WRI C04 C3  C 0 1 Y N N N N N 66.738 30.621 -187.707 4.658  1.193  -0.125 C04 WRI 3  
WRI C05 C4  C 0 1 Y N N N N N 65.819 29.980 -186.888 3.305  0.810  -0.038 C05 WRI 4  
WRI C06 C5  C 0 1 Y N N N N N 64.851 30.728 -186.241 2.282  1.771  0.014  C06 WRI 5  
WRI C07 C6  C 0 1 Y N N N N N 63.928 30.099 -185.424 0.984  1.378  0.097  C07 WRI 6  
WRI C08 C7  C 0 1 Y N N N N N 63.966 28.724 -185.236 0.648  0.015  0.132  C08 WRI 7  
WRI C09 C8  C 0 1 Y N N N N N 64.936 27.962 -185.889 1.633  -0.954 0.082  C09 WRI 8  
WRI C10 C9  C 0 1 Y N N N N N 65.868 28.605 -186.713 2.980  -0.569 -0.004 C10 WRI 9  
WRI C11 C10 C 0 1 N N N N N N 66.675 32.110 -187.897 5.049  2.648  -0.162 C11 WRI 10 
WRI C21 C11 C 0 1 Y N N N N N 62.903 28.169 -184.358 -0.776 -0.389 0.222  C21 WRI 11 
WRI C22 C12 C 0 1 Y N N N N N 62.342 29.012 -183.420 -1.119 -1.740 0.257  C22 WRI 12 
WRI C23 C13 C 0 1 Y N N N N N 61.322 28.559 -182.602 -2.446 -2.111 0.342  C23 WRI 13 
WRI C24 C14 C 0 1 Y N N N N N 60.828 27.267 -182.711 -3.431 -1.139 0.393  C24 WRI 14 
WRI C25 C15 C 0 1 Y N N N N N 61.376 26.423 -183.673 -3.099 0.191  0.359  C25 WRI 15 
WRI C26 C16 C 0 1 Y N N N N N 62.405 26.878 -184.501 -1.776 0.581  0.279  C26 WRI 16 
WRI C27 C17 C 0 1 N N N N N N 59.711 26.877 -181.755 -4.884 -1.557 0.487  C27 WRI 17 
WRI C28 C18 C 0 1 N N N N N N 59.411 25.385 -181.696 -5.566 -1.244 -0.847 C28 WRI 18 
WRI C29 C19 C 0 1 N N N N N N 60.662 24.574 -181.388 -6.054 0.191  -0.882 C29 WRI 19 
WRI C30 C20 C 0 1 N N N N N N 61.351 24.158 -182.680 -4.949 1.228  -0.910 C30 WRI 20 
WRI C31 C21 C 0 1 N N S N N N 60.884 25.034 -183.840 -4.184 1.247  0.416  C31 WRI 21 
WRI N01 N1  N 0 1 Y N N N N N 66.833 27.911 -187.351 3.954  -1.486 -0.055 N01 WRI 22 
WRI N02 N2  N 0 1 N N N N N N 68.693 27.799 -188.786 6.195  -2.118 -0.192 N02 WRI 23 
WRI N32 N3  N 0 1 N N N N N N 61.344 24.475 -185.127 -3.576 2.570  0.616  N32 WRI 24 
WRI H1  H1  H 0 1 N N N N N N 68.441 30.371 -188.982 6.651  0.476  -0.239 H1  WRI 25 
WRI H2  H2  H 0 1 N N N N N N 64.816 31.799 -186.373 2.527  2.823  -0.011 H2  WRI 26 
WRI H3  H3  H 0 1 N N N N N N 63.169 30.685 -184.927 0.202  2.121  0.138  H3  WRI 27 
WRI H4  H4  H 0 1 N N N N N N 64.967 26.890 -185.760 1.368  -2.000 0.109  H4  WRI 28 
WRI H5  H5  H 0 1 N N N N N N 66.029 32.344 -188.756 5.080  2.989  -1.197 H5  WRI 29 
WRI H6  H6  H 0 1 N N N N N N 66.264 32.578 -186.991 4.316  3.235  0.391  H6  WRI 30 
WRI H7  H7  H 0 1 N N N N N N 67.687 32.499 -188.083 6.032  2.772  0.291  H7  WRI 31 
WRI H8  H8  H 0 1 N N N N N N 62.700 30.027 -183.324 -0.348 -2.494 0.216  H8  WRI 32 
WRI H9  H9  H 0 1 N N N N N N 60.902 29.225 -181.863 -2.715 -3.157 0.368  H9  WRI 33 
WRI H10 H10 H 0 1 N N N N N N 62.816 26.224 -185.256 -1.518 1.630  0.257  H10 WRI 34 
WRI H11 H11 H 0 1 N N N N N N 59.994 27.209 -180.745 -4.945 -2.627 0.687  H11 WRI 35 
WRI H12 H12 H 0 1 N N N N N N 58.795 27.398 -182.069 -5.374 -1.003 1.288  H12 WRI 36 
WRI H13 H13 H 0 1 N N N N N N 58.664 25.202 -180.909 -4.856 -1.401 -1.658 H13 WRI 37 
WRI H14 H14 H 0 1 N N N N N N 59.007 25.063 -182.667 -6.415 -1.914 -0.981 H14 WRI 38 
WRI H15 H15 H 0 1 N N N N N N 60.381 23.675 -180.820 -6.675 0.323  -1.768 H15 WRI 39 
WRI H16 H16 H 0 1 N N N N N N 61.353 25.185 -180.789 -6.670 0.368  -0.001 H16 WRI 40 
WRI H17 H17 H 0 1 N N N N N N 61.107 23.108 -182.898 -4.258 0.993  -1.719 H17 WRI 41 
WRI H18 H18 H 0 1 N N N N N N 62.439 24.265 -182.561 -5.385 2.211  -1.086 H18 WRI 42 
WRI H19 H19 H 0 1 N N N N N N 59.784 25.048 -183.835 -4.867 1.028  1.237  H19 WRI 43 
WRI H20 H20 H 0 1 N N N N N N 68.587 26.831 -188.558 5.941  -3.054 -0.171 H20 WRI 44 
WRI H21 H21 H 0 1 N N N N N N 68.599 27.921 -189.774 7.131  -1.872 -0.252 H21 WRI 45 
WRI H22 H22 H 0 1 N N N N N N 61.005 23.539 -185.225 -3.051 2.600  1.477  H22 WRI 46 
WRI H23 H23 H 0 1 N N N N N N 60.995 25.036 -185.878 -2.995 2.823  -0.170 H23 WRI 47 
# 
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 
WRI N02 C02 SING N N 1  
WRI C03 C02 DOUB Y N 2  
WRI C03 C04 SING Y N 3  
WRI C02 N01 SING Y N 4  
WRI C11 C04 SING N N 5  
WRI C04 C05 DOUB Y N 6  
WRI N01 C10 DOUB Y N 7  
WRI C05 C10 SING Y N 8  
WRI C05 C06 SING Y N 9  
WRI C10 C09 SING Y N 10 
WRI C06 C07 DOUB Y N 11 
WRI C09 C08 DOUB Y N 12 
WRI C07 C08 SING Y N 13 
WRI C08 C21 SING N N 14 
WRI N32 C31 SING N N 15 
WRI C26 C21 DOUB Y N 16 
WRI C26 C25 SING Y N 17 
WRI C21 C22 SING Y N 18 
WRI C31 C25 SING N N 19 
WRI C31 C30 SING N N 20 
WRI C25 C24 DOUB Y N 21 
WRI C22 C23 DOUB Y N 22 
WRI C24 C23 SING Y N 23 
WRI C24 C27 SING N N 24 
WRI C30 C29 SING N N 25 
WRI C27 C28 SING N N 26 
WRI C28 C29 SING N N 27 
WRI C03 H1  SING N N 28 
WRI C06 H2  SING N N 29 
WRI C07 H3  SING N N 30 
WRI C09 H4  SING N N 31 
WRI C11 H5  SING N N 32 
WRI C11 H6  SING N N 33 
WRI C11 H7  SING N N 34 
WRI C22 H8  SING N N 35 
WRI C23 H9  SING N N 36 
WRI C26 H10 SING N N 37 
WRI C27 H11 SING N N 38 
WRI C27 H12 SING N N 39 
WRI C28 H13 SING N N 40 
WRI C28 H14 SING N N 41 
WRI C29 H15 SING N N 42 
WRI C29 H16 SING N N 43 
WRI C30 H17 SING N N 44 
WRI C30 H18 SING N N 45 
WRI C31 H19 SING N N 46 
WRI N02 H20 SING N N 47 
WRI N02 H21 SING N N 48 
WRI N32 H22 SING N N 49 
WRI N32 H23 SING N N 50 
# 
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 
WRI SMILES           ACDLabs              12.01 "NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1"                                                                                                     
WRI InChI            InChI                1.06  "InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1" 
WRI InChIKey         InChI                1.06  GORDHKJSCQTIOT-IBGZPJMESA-N                                                                                                                  
WRI SMILES_CANONICAL CACTVS               3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[C@H](N)c4c3"                                                                                                 
WRI SMILES           CACTVS               3.385 "Cc1cc(N)nc2cc(ccc12)c3ccc4CCCC[CH](N)c4c3"                                                                                                  
WRI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)[C@H](CCCC4)N)N"                                                                                               
WRI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)C(CCCC4)N)N"                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
WRI "SYSTEMATIC NAME" ACDLabs              12.01 "(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine"    
WRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[(5~{S})-5-azanyl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-4-methyl-quinolin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WRI "Create component" 2023-10-10 RCSB 
WRI "Initial release"  2024-03-13 RCSB 
# 
