data_745
# 
_chem_comp.id                                    745 
_chem_comp.name                                  TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        286.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     745 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1U6Q 
_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 
745 C1   C1   C 0 1 Y N N 23.025 15.743 33.278 -0.465 -0.675 0.469  C1   745 1  
745 C2   C2   C 0 1 Y N N 21.701 15.721 32.710 0.294  0.405  0.803  C2   745 2  
745 C3   C3   C 0 1 Y N N 20.799 16.799 32.985 1.672  0.400  0.527  C3   745 3  
745 C4   C4   C 0 1 Y N N 21.267 17.947 33.765 2.250  -0.734 -0.099 C4   745 4  
745 C5   C5   C 0 1 Y N N 22.643 17.991 34.210 1.434  -1.830 -0.429 C5   745 5  
745 C6   C6   C 0 1 Y N N 23.535 16.918 33.928 0.103  -1.789 -0.145 C6   745 6  
745 C10  C10  C 0 1 Y N N 19.444 16.786 32.513 2.483  1.500  0.860  C10  745 7  
745 C11  C11  C 0 1 Y N N 18.554 17.831 32.852 3.811  1.473  0.582  C11  745 8  
745 C12  C12  C 0 1 Y N N 18.981 18.929 33.657 4.395  0.355  -0.038 C12  745 9  
745 C13  C13  C 0 1 Y N N 20.358 18.993 34.053 3.624  -0.741 -0.382 C13  745 10 
745 C17  C17  C 0 1 N N N 18.071 20.010 34.005 5.847  0.352  -0.329 C17  745 11 
745 N18  N18  N 0 1 N N N 16.793 19.792 33.973 6.393  -0.682 -0.904 N18  745 12 
745 N19  N19  N 0 1 N N N 18.478 21.258 34.230 6.619  1.442  0.006  N19  745 13 
745 C23  C23  C 0 1 N N R 23.956 14.635 33.421 -1.942 -0.665 0.768  C23  745 14 
745 C24  C24  C 0 1 N N R 24.864 14.800 32.059 -2.903 -0.808 -0.414 C24  745 15 
745 C25  C25  C 0 1 Y N N 25.945 14.178 31.190 -4.204 -0.050 -0.350 C25  745 16 
745 C26  C26  C 0 1 Y N N 26.797 14.792 30.210 -5.098 -0.297 0.675  C26  745 17 
745 C27  C27  C 0 1 Y N N 27.516 13.946 29.303 -6.289 0.401  0.737  C27  745 18 
745 C28  C28  C 0 1 Y N N 27.408 12.550 29.406 -6.590 1.340  -0.232 C28  745 19 
745 C29  C29  C 0 1 Y N N 26.810 11.972 30.518 -5.699 1.584  -1.260 C29  745 20 
745 C30  C30  C 0 1 Y N N 26.097 12.782 31.388 -4.506 0.888  -1.319 C30  745 21 
745 C7   C7   C 0 1 N N N 25.419 14.348 33.390 -2.713 -1.970 0.564  C7   745 22 
745 H2   H2   H 0 1 N N N 21.380 14.884 32.068 -0.160 1.261  1.280  H2   745 23 
745 H5   H5   H 0 1 N N N 23.020 18.860 34.776 1.861  -2.701 -0.905 H5   745 24 
745 H6   H6   H 0 1 N N N 24.599 16.995 34.207 -0.522 -2.633 -0.400 H6   745 25 
745 H10  H10  H 0 1 N N N 19.081 15.959 31.879 2.049  2.366  1.337  H10  745 26 
745 H11  H11  H 0 1 N N N 17.515 17.789 32.484 4.428  2.321  0.841  H11  745 27 
745 H13  H13  H 0 1 N N N 20.731 19.877 34.598 4.077  -1.596 -0.862 H13  745 28 
745 H18  H18  H 0 1 N N N 16.142 20.577 33.998 5.850  -1.449 -1.140 H18  745 29 
745 H191 1H19 H 0 0 N N N 19.009 21.558 33.412 7.570  1.440  -0.185 H191 745 30 
745 H192 2H19 H 0 0 N N N 17.840 22.016 34.474 6.211  2.213  0.431  H192 745 31 
745 H23  H23  H 0 1 N N N 23.276 14.125 34.142 -2.250 -0.022 1.592  H23  745 32 
745 H24  H24  H 0 1 N N N 24.470 15.405 31.209 -2.467 -0.910 -1.408 H24  745 33 
745 H26  H26  H 0 1 N N N 26.897 15.889 30.155 -4.862 -1.031 1.432  H26  745 34 
745 H27  H27  H 0 1 N N N 28.160 14.374 28.517 -6.986 0.211  1.540  H27  745 35 
745 H28  H28  H 0 1 N N N 27.797 11.900 28.604 -7.522 1.884  -0.185 H28  745 36 
745 H29  H29  H 0 1 N N N 26.900 10.889 30.707 -5.934 2.317  -2.016 H29  745 37 
745 H30  H30  H 0 1 N N N 25.636 12.300 32.266 -3.809 1.079  -2.122 H30  745 38 
745 H71  1H7  H 0 1 N N N 25.998 13.440 33.677 -2.152 -2.837 0.213  H71  745 39 
745 H72  2H7  H 0 1 N N N 26.260 14.739 34.009 -3.529 -2.186 1.254  H72  745 40 
# 
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 
745 C1  C2   DOUB Y N 1  
745 C1  C6   SING Y N 2  
745 C1  C23  SING N N 3  
745 C2  C3   SING Y N 4  
745 C2  H2   SING N N 5  
745 C3  C4   SING Y N 6  
745 C3  C10  DOUB Y N 7  
745 C4  C5   SING Y N 8  
745 C4  C13  DOUB Y N 9  
745 C5  C6   DOUB Y N 10 
745 C5  H5   SING N N 11 
745 C6  H6   SING N N 12 
745 C10 C11  SING Y N 13 
745 C10 H10  SING N N 14 
745 C11 C12  DOUB Y N 15 
745 C11 H11  SING N N 16 
745 C12 C13  SING Y N 17 
745 C12 C17  SING N N 18 
745 C13 H13  SING N N 19 
745 C17 N18  DOUB N Z 20 
745 C17 N19  SING N N 21 
745 N18 H18  SING N N 22 
745 N19 H191 SING N N 23 
745 N19 H192 SING N N 24 
745 C23 C24  SING N N 25 
745 C23 C7   SING N N 26 
745 C23 H23  SING N N 27 
745 C24 C25  SING N N 28 
745 C24 C7   SING N N 29 
745 C24 H24  SING N N 30 
745 C25 C26  SING Y N 31 
745 C25 C30  DOUB Y N 32 
745 C26 C27  DOUB Y N 33 
745 C26 H26  SING N N 34 
745 C27 C28  SING Y N 35 
745 C27 H27  SING N N 36 
745 C28 C29  DOUB Y N 37 
745 C28 H28  SING N N 38 
745 C29 C30  SING Y N 39 
745 C29 H29  SING N N 40 
745 C30 H30  SING N N 41 
745 C7  H71  SING N N 42 
745 C7  H72  SING N N 43 
# 
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 
745 SMILES           ACDLabs              10.04 [N@H]=C(N)c2ccc1cc(ccc1c2)C4CC4c3ccccc3                                                                                                                
745 InChI            InChI                1.02b InChI=1/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1/f/h21H,22H2/b21-20- 
745 InChIKey         InChI                1.02b NQRIWXVAIWPBEM-FZWUFAPEDQ                                                                                                                              
745 SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4                                                                                                           
745 SMILES           CACTVS               3.341 NC(=N)c1ccc2cc(ccc2c1)[CH]3C[CH]3c4ccccc4                                                                                                              
745 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4)\N                                                                                                     
745 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc2cc(ccc2c1)C3CC3c4ccccc4)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 
745 "SYSTEMATIC NAME" ACDLabs              10.04 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide 
745 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide 
# 
