data_7UP
# 
_chem_comp.id                                    7UP 
_chem_comp.name                                  "6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-01 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        325.406 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7UP 
_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        4FUE 
_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 
7UP N2  N2  N 0 1 N N N -10.472 -19.621 7.244  8.049  -1.542 -0.022 N2  7UP 1  
7UP C1  C1  C 0 1 N N N -9.270  -19.921 7.016  7.336  -0.363 -0.003 C1  7UP 2  
7UP N1  N1  N 0 1 N N N -8.835  -21.144 6.521  7.964  0.778  0.017  N1  7UP 3  
7UP C2  C2  C 0 1 Y N N -8.255  -18.835 7.327  5.857  -0.393 -0.004 C2  7UP 4  
7UP C11 C11 C 0 1 Y N N -7.013  -18.815 6.722  5.145  0.795  0.009  C11 7UP 5  
7UP C10 C10 C 0 1 Y N N -6.102  -17.745 6.954  3.744  0.761  0.007  C10 7UP 6  
7UP C5  C5  C 0 1 Y N N -6.474  -16.683 7.838  3.076  -0.491 -0.009 C5  7UP 7  
7UP C4  C4  C 0 1 Y N N -7.775  -16.707 8.455  3.828  -1.681 -0.023 C4  7UP 8  
7UP C3  C3  C 0 1 Y N N -8.649  -17.751 8.220  5.185  -1.627 -0.026 C3  7UP 9  
7UP C9  C9  C 0 1 Y N N -4.797  -17.754 6.339  2.993  1.953  0.022  C9  7UP 10 
7UP C8  C8  C 0 1 Y N N -3.894  -16.749 6.611  1.637  1.901  0.020  C8  7UP 11 
7UP C7  C7  C 0 1 Y N N -4.248  -15.696 7.534  0.963  0.665  0.004  C7  7UP 12 
7UP C6  C6  C 0 1 Y N N -5.514  -15.660 8.138  1.675  -0.525 -0.011 C6  7UP 13 
7UP C12 C12 C 0 1 N N N -3.258  -14.721 7.864  -0.469 0.637  0.004  C12 7UP 14 
7UP C13 C13 C 0 1 N N N -2.441  -13.924 8.177  -1.643 0.613  0.004  C13 7UP 15 
7UP C14 C14 C 0 1 Y N N -1.478  -12.985 8.633  -3.075 0.585  0.004  C14 7UP 16 
7UP C22 C22 C 0 1 Y N N -1.406  -12.753 10.005 -3.754 -0.634 -0.012 C22 7UP 17 
7UP C21 C21 C 0 1 Y N N -0.466  -11.853 10.530 -5.137 -0.660 -0.012 C21 7UP 18 
7UP C17 C17 C 0 1 Y N N 0.412   -11.153 9.633  -5.851 0.521  0.006  C17 7UP 19 
7UP C16 C16 C 0 1 Y N N 0.319   -11.387 8.250  -5.179 1.737  0.020  C16 7UP 20 
7UP C15 C15 C 0 1 Y N N -0.620  -12.307 7.745  -3.803 1.778  0.025  C15 7UP 21 
7UP C20 C20 C 0 1 N N N -0.376  -11.698 12.037 -5.827 -2.001 -0.034 C20 7UP 22 
7UP C19 C19 C 0 1 N N N 0.803   -10.820 12.551 -7.289 -1.842 0.383  C19 7UP 23 
7UP N3  N3  N 0 1 N N N 1.896   -10.596 11.572 -7.887 -0.760 -0.415 N3  7UP 24 
7UP C18 C18 C 0 1 N N N 1.451   -10.202 10.206 -7.357 0.538  0.012  C18 7UP 25 
7UP H3  H3  H 0 1 N N N -10.702 -18.717 7.606  7.582  -2.392 -0.037 H3  7UP 26 
7UP H1  H1  H 0 1 N N N -11.196 -20.286 7.063  9.019  -1.522 -0.025 H1  7UP 27 
7UP H2  H2  H 0 1 N N N -7.841  -21.174 6.418  7.462  1.608  0.031  H2  7UP 28 
7UP H9  H9  H 0 1 N N N -6.729  -19.623 6.064  5.667  1.741  0.022  H9  7UP 29 
7UP H5  H5  H 0 1 N N N -8.071  -15.900 9.109  3.326  -2.637 -0.035 H5  7UP 30 
7UP H4  H4  H 0 1 N N N -9.619  -17.764 8.695  5.755  -2.545 -0.041 H4  7UP 31 
7UP H8  H8  H 0 1 N N N -4.527  -18.551 5.663  3.496  2.908  0.034  H8  7UP 32 
7UP H7  H7  H 0 1 N N N -2.924  -16.749 6.135  1.068  2.819  0.032  H7  7UP 33 
7UP H6  H6  H 0 1 N N N -5.765  -14.866 8.826  1.154  -1.471 -0.024 H6  7UP 34 
7UP H19 H19 H 0 1 N N N -2.080  -13.271 10.671 -3.198 -1.560 -0.025 H19 7UP 35 
7UP H11 H11 H 0 1 N N N 0.971   -10.858 7.571  -5.741 2.659  0.032  H11 7UP 36 
7UP H10 H10 H 0 1 N N N -0.682  -12.492 6.683  -3.288 2.727  0.036  H10 7UP 37 
7UP H18 H18 H 0 1 N N N -1.315  -11.244 12.388 -5.781 -2.414 -1.042 H18 7UP 38 
7UP H17 H17 H 0 1 N N N -0.268  -12.701 12.475 -5.325 -2.678 0.656  H17 7UP 39 
7UP H16 H16 H 0 1 N N N 1.234   -11.312 13.436 -7.826 -2.773 0.198  H16 7UP 40 
7UP H15 H15 H 0 1 N N N 0.397   -9.839  12.838 -7.343 -1.592 1.442  H15 7UP 41 
7UP H14 H14 H 0 1 N N N 2.421   -11.444 11.494 -8.894 -0.778 -0.352 H14 7UP 42 
7UP H12 H12 H 0 1 N N N 2.326   -10.193 9.539  -7.710 0.757  1.020  H12 7UP 43 
7UP H13 H13 H 0 1 N N N 1.016   -9.193  10.254 -7.711 1.313  -0.669 H13 7UP 44 
# 
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 
7UP C9  C8  DOUB Y N 1  
7UP C9  C10 SING Y N 2  
7UP N1  C1  DOUB N N 3  
7UP C8  C7  SING Y N 4  
7UP C11 C10 DOUB Y N 5  
7UP C11 C2  SING Y N 6  
7UP C10 C5  SING Y N 7  
7UP C1  N2  SING N N 8  
7UP C1  C2  SING N N 9  
7UP C2  C3  DOUB Y N 10 
7UP C7  C12 SING N N 11 
7UP C7  C6  DOUB Y N 12 
7UP C15 C16 DOUB Y N 13 
7UP C15 C14 SING Y N 14 
7UP C5  C6  SING Y N 15 
7UP C5  C4  DOUB Y N 16 
7UP C12 C13 TRIP N N 17 
7UP C13 C14 SING N N 18 
7UP C3  C4  SING Y N 19 
7UP C16 C17 SING Y N 20 
7UP C14 C22 DOUB Y N 21 
7UP C17 C18 SING N N 22 
7UP C17 C21 DOUB Y N 23 
7UP C22 C21 SING Y N 24 
7UP C18 N3  SING N N 25 
7UP C21 C20 SING N N 26 
7UP N3  C19 SING N N 27 
7UP C20 C19 SING N N 28 
7UP N2  H3  SING N N 29 
7UP N2  H1  SING N N 30 
7UP N1  H2  SING N N 31 
7UP C11 H9  SING N N 32 
7UP C4  H5  SING N N 33 
7UP C3  H4  SING N N 34 
7UP C9  H8  SING N N 35 
7UP C8  H7  SING N N 36 
7UP C6  H6  SING N N 37 
7UP C22 H19 SING N N 38 
7UP C16 H11 SING N N 39 
7UP C15 H10 SING N N 40 
7UP C20 H18 SING N N 41 
7UP C20 H17 SING N N 42 
7UP C19 H16 SING N N 43 
7UP C19 H15 SING N N 44 
7UP N3  H14 SING N N 45 
7UP C18 H12 SING N N 46 
7UP C18 H13 SING N N 47 
# 
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 
7UP SMILES           ACDLabs              12.01 "[N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4"                                                                                        
7UP InChI            InChI                1.03  "InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)" 
7UP InChIKey         InChI                1.03  ACKRFKIRNILEQJ-UHFFFAOYSA-N                                                                                                            
7UP SMILES_CANONICAL CACTVS               3.370 "NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3"                                                                                              
7UP SMILES           CACTVS               3.370 "NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3"                                                                                              
7UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c3)CCNC4)\N"                                                                                      
7UP SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=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 
7UP "SYSTEMATIC NAME" ACDLabs              12.01 "6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide"     
7UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-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 
7UP "Create component" 2012-07-01 RCSB 
# 
