data_7R2
# 
_chem_comp.id                                    7R2 
_chem_comp.name                                  "N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-26 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        342.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7R2 
_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        6CIE 
_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.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 
7R2 C02 C1  C 0 1 Y N N 65.357 30.046 -188.148 -4.790 0.844  0.144  C02 7R2 1  
7R2 C03 C2  C 0 1 Y N N 64.150 30.653 -188.482 -5.463 1.964  0.532  C03 7R2 2  
7R2 C04 C3  C 0 1 Y N N 64.274 32.035 -188.667 -6.824 1.878  0.337  C04 7R2 3  
7R2 C05 C4  C 0 1 Y N N 65.551 32.565 -188.483 -7.248 0.726  -0.192 C05 7R2 4  
7R2 C06 C5  C 0 1 N N N 65.783 28.655 -187.838 -3.335 0.647  0.238  C06 7R2 5  
7R2 C21 C6  C 0 1 Y N N 63.819 28.011 -186.652 -1.377 -0.681 -0.214 C21 7R2 6  
7R2 C22 C7  C 0 1 Y N N 63.865 29.003 -185.667 -0.790 -1.877 0.171  C22 7R2 7  
7R2 C23 C8  C 0 1 Y N N 62.744 29.264 -184.881 0.586  -2.027 0.137  C23 7R2 8  
7R2 C24 C9  C 0 1 Y N N 61.580 28.525 -185.046 1.385  -0.977 -0.285 C24 7R2 9  
7R2 C25 C10 C 0 1 Y N N 61.534 27.514 -186.010 0.791  0.226  -0.668 C25 7R2 10 
7R2 C26 C11 C 0 1 Y N N 62.651 27.256 -186.809 -0.578 0.374  -0.634 C26 7R2 11 
7R2 C27 C12 C 0 1 N N N 62.781 30.347 -183.831 1.168  -3.348 0.574  C27 7R2 12 
7R2 C28 C13 C 0 1 N N N 61.388 30.956 -183.715 2.622  -3.450 0.108  C28 7R2 13 
7R2 C29 C14 C 0 1 N N N 60.346 29.917 -183.327 3.328  -2.138 0.474  C29 7R2 14 
7R2 C31 C15 C 0 1 N N N 59.377 27.798 -184.237 3.401  0.226  -0.025 C31 7R2 15 
7R2 C32 C16 C 0 1 N N N 59.101 27.570 -182.747 4.909  0.140  -0.268 C32 7R2 16 
7R2 C34 C17 C 0 1 N N N 58.170 26.065 -181.113 5.409  1.882  1.337  C34 7R2 17 
7R2 C35 C18 C 0 1 N N N 57.913 25.598 -183.502 6.912  1.477  -0.517 C35 7R2 18 
7R2 C36 C19 C 0 1 N N N 56.481 26.089 -183.389 7.430  2.916  -0.527 C36 7R2 19 
7R2 N07 N1  N 0 1 N N N 64.903 27.739 -187.426 -2.770 -0.540 -0.184 N07 7R2 20 
7R2 N08 N2  N 0 1 N N N 67.064 28.320 -187.985 -2.577 1.596  0.722  N08 7R2 21 
7R2 N30 N3  N 0 1 N N N 60.457 28.771 -184.230 2.777  -1.063 -0.353 N30 7R2 22 
7R2 N33 N4  N 0 1 N N N 58.790 26.162 -182.451 5.514  1.463  -0.067 N33 7R2 23 
7R2 S01 S1  S 0 1 Y N N 66.591 31.241 -188.075 -5.940 -0.331 -0.479 S01 7R2 24 
7R2 H1  H1  H 0 1 N N N 63.219 30.116 -188.587 -4.977 2.833  0.951  H1  7R2 25 
7R2 H2  H2  H 0 1 N N N 63.431 32.654 -188.936 -7.498 2.681  0.593  H2  7R2 26 
7R2 H3  H3  H 0 1 N N N 65.837 33.602 -188.577 -8.280 0.495  -0.409 H3  7R2 27 
7R2 H4  H4  H 0 1 N N N 64.772 29.569 -185.515 -1.411 -2.698 0.500  H4  7R2 28 
7R2 H5  H5  H 0 1 N N N 60.634 26.931 -186.138 1.411  1.049  -0.994 H5  7R2 29 
7R2 H6  H6  H 0 1 N N N 62.613 26.471 -187.550 -1.030 1.308  -0.933 H6  7R2 30 
7R2 H7  H7  H 0 1 N N N 63.079 29.916 -182.864 1.129  -3.420 1.661  H7  7R2 31 
7R2 H8  H8  H 0 1 N N N 63.502 31.124 -184.124 0.589  -4.161 0.136  H8  7R2 32 
7R2 H9  H9  H 0 1 N N N 61.407 31.744 -182.948 3.112  -4.284 0.610  H9  7R2 33 
7R2 H10 H10 H 0 1 N N N 61.109 31.394 -184.685 2.655  -3.597 -0.971 H10 7R2 34 
7R2 H11 H11 H 0 1 N N N 59.340 30.355 -183.409 3.158  -1.913 1.527  H11 7R2 35 
7R2 H12 H12 H 0 1 N N N 60.520 29.589 -182.292 4.398  -2.234 0.289  H12 7R2 36 
7R2 H13 H13 H 0 1 N N N 58.488 28.199 -184.746 3.214  0.464  1.022  H13 7R2 37 
7R2 H14 H14 H 0 1 N N N 59.690 26.865 -184.727 2.975  1.006  -0.656 H14 7R2 38 
7R2 H15 H15 H 0 1 N N N 59.991 27.865 -182.172 5.349  -0.571 0.432  H15 7R2 39 
7R2 H16 H16 H 0 1 N N N 58.246 28.193 -182.445 5.094  -0.193 -1.289 H16 7R2 40 
7R2 H17 H17 H 0 1 N N N 58.850 26.493 -180.361 5.926  1.162  1.971  H17 7R2 41 
7R2 H18 H18 H 0 1 N N N 57.221 26.621 -181.108 5.864  2.865  1.458  H18 7R2 42 
7R2 H19 H19 H 0 1 N N N 57.978 25.009 -180.874 4.359  1.931  1.625  H19 7R2 43 
7R2 H20 H20 H 0 1 N N N 57.918 24.501 -183.415 6.973  1.061  -1.523 H20 7R2 44 
7R2 H21 H21 H 0 1 N N N 58.309 25.889 -184.486 7.518  0.877  0.162  H21 7R2 45 
7R2 H22 H22 H 0 1 N N N 55.875 25.641 -184.190 7.369  3.332  0.478  H22 7R2 46 
7R2 H23 H23 H 0 1 N N N 56.069 25.797 -182.412 8.468  2.926  -0.862 H23 7R2 47 
7R2 H24 H24 H 0 1 N N N 56.461 27.185 -183.483 6.824  3.516  -1.206 H24 7R2 48 
7R2 H25 H25 H 0 1 N N N 65.051 26.790 -187.705 -3.339 -1.276 -0.461 H25 7R2 49 
7R2 H26 H26 H 0 1 N N N 67.229 27.361 -187.755 -1.633 1.433  0.873  H26 7R2 50 
# 
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 
7R2 C04 C05 DOUB Y N 1  
7R2 C04 C03 SING Y N 2  
7R2 C05 S01 SING Y N 3  
7R2 C03 C02 DOUB Y N 4  
7R2 C02 S01 SING Y N 5  
7R2 C02 C06 SING N N 6  
7R2 N08 C06 DOUB N N 7  
7R2 C06 N07 SING N N 8  
7R2 N07 C21 SING N N 9  
7R2 C26 C21 DOUB Y N 10 
7R2 C26 C25 SING Y N 11 
7R2 C21 C22 SING Y N 12 
7R2 C25 C24 DOUB Y N 13 
7R2 C22 C23 DOUB Y N 14 
7R2 C24 C23 SING Y N 15 
7R2 C24 N30 SING N N 16 
7R2 C23 C27 SING N N 17 
7R2 C31 N30 SING N N 18 
7R2 C31 C32 SING N N 19 
7R2 N30 C29 SING N N 20 
7R2 C27 C28 SING N N 21 
7R2 C28 C29 SING N N 22 
7R2 C35 C36 SING N N 23 
7R2 C35 N33 SING N N 24 
7R2 C32 N33 SING N N 25 
7R2 N33 C34 SING N N 26 
7R2 C03 H1  SING N N 27 
7R2 C04 H2  SING N N 28 
7R2 C05 H3  SING N N 29 
7R2 C22 H4  SING N N 30 
7R2 C25 H5  SING N N 31 
7R2 C26 H6  SING N N 32 
7R2 C27 H7  SING N N 33 
7R2 C27 H8  SING N N 34 
7R2 C28 H9  SING N N 35 
7R2 C28 H10 SING N N 36 
7R2 C29 H11 SING N N 37 
7R2 C29 H12 SING N N 38 
7R2 C31 H13 SING N N 39 
7R2 C31 H14 SING N N 40 
7R2 C32 H15 SING N N 41 
7R2 C32 H16 SING N N 42 
7R2 C34 H17 SING N N 43 
7R2 C34 H18 SING N N 44 
7R2 C34 H19 SING N N 45 
7R2 C35 H20 SING N N 46 
7R2 C35 H21 SING N N 47 
7R2 C36 H22 SING N N 48 
7R2 C36 H23 SING N N 49 
7R2 C36 H24 SING N N 50 
7R2 N07 H25 SING N N 51 
7R2 N08 H26 SING N N 52 
# 
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 
7R2 SMILES           ACDLabs              12.01 "c1(sccc1)/C(Nc3cc2CCCN(c2cc3)CCN(C)CC)=N"                                                                                                 
7R2 InChI            InChI                1.03  "InChI=1S/C19H26N4S/c1-3-22(2)11-12-23-10-4-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21)" 
7R2 InChIKey         InChI                1.03  GDMWZTBOBNMXTL-UHFFFAOYSA-N                                                                                                                
7R2 SMILES_CANONICAL CACTVS               3.385 "CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12"                                                                                                    
7R2 SMILES           CACTVS               3.385 "CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12"                                                                                                    
7R2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)CCCN3CCN(C)CC"                                                                                              
7R2 SMILES           "OpenEye OEToolkits" 2.0.6 "CCN(C)CCN1CCCc2c1ccc(c2)NC(=N)c3cccs3"                                                                                                    
# 
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 
7R2 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide"    
7R2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[1-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-2~{H}-quinolin-6-yl]thiophene-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 
7R2 "Create component" 2018-02-26 RCSB 
7R2 "Initial release"  2018-10-31 RCSB 
# 
