data_771
# 
_chem_comp.id                                    771 
_chem_comp.name                                  4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-15 
_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                        454.542 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     771 
_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        1W0Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
771 C1   C1   C 0 1 N N N 29.894 6.681  15.096 -0.015 0.279  -8.073 C1   771 1  
771 N1   N1   N 0 1 N N N 29.394 7.686  15.829 -0.485 1.330  -8.684 N1   771 2  
771 N2   N2   N 0 1 N N N 30.226 5.592  15.825 0.341  -0.837 -8.798 N2   771 3  
771 C2   C2   C 0 1 Y N N 30.209 6.937  13.671 0.136  0.284  -6.602 C2   771 4  
771 C3   C3   C 0 1 Y N N 29.477 7.953  12.994 -0.224 1.415  -5.867 C3   771 5  
771 C4   C4   C 0 1 Y N N 29.628 8.142  11.633 -0.083 1.417  -4.497 C4   771 6  
771 C5   C5   C 0 1 Y N N 30.509 7.319  10.923 0.418  0.295  -3.846 C5   771 7  
771 N3   N3   N 0 1 N N N 30.779 7.577  9.556  0.560  0.300  -2.461 N3   771 8  
771 C8   C8   C 0 1 N N N 31.702 6.690  8.766  1.088  -0.881 -1.774 C8   771 9  
771 C15  C15  C 0 1 N N N 38.177 7.727  9.541  -0.191 -0.098 4.249  C15  771 10 
771 C16  C16  C 0 1 Y N N 38.475 6.951  10.771 -0.241 0.139  5.737  C16  771 11 
771 C17  C17  C 0 1 Y N N 37.726 7.073  11.908 -0.453 1.414  6.226  C17  771 12 
771 C18  C18  C 0 1 Y N N 38.004 6.300  13.025 -0.499 1.633  7.590  C18  771 13 
771 C19  C19  C 0 1 Y N N 39.042 5.397  13.002 -0.332 0.576  8.465  C19  771 14 
771 C21  C21  C 0 1 Y N N 39.505 6.050  10.757 -0.080 -0.918 6.612  C21  771 15 
771 C20  C20  C 0 1 Y N N 39.792 5.282  11.854 -0.121 -0.699 7.976  C20  771 16 
771 C9   C9   C 0 1 Y N N 33.149 7.128  8.899  1.105  -0.632 -0.288 C9   771 17 
771 C13  C13  C 0 1 Y N N 35.497 6.634  9.405  -0.057 -0.480 1.811  C13  771 18 
771 C14  C14  C 0 1 Y N N 34.201 6.207  9.179  -0.072 -0.709 0.441  C14  771 19 
771 N4   N4   N 0 1 N N N 33.944 4.844  9.340  -1.276 -1.017 -0.202 N4   771 20 
771 S1   S1   S 0 1 N N N 33.702 3.852  7.970  -2.688 -0.312 0.298  S1   771 21 
771 C22  C22  C 0 1 N N N 35.344 3.537  7.382  -2.367 1.458  0.074  C22  771 22 
771 O5   O5   O 0 1 N N N 32.953 4.585  6.973  -3.634 -0.796 -0.644 O5   771 23 
771 O4   O4   O 0 1 N N N 33.167 2.592  8.310  -2.745 -0.664 1.674  O4   771 24 
771 C12  C12  C 0 1 Y N N 35.783 8.001  9.318  1.135  -0.180 2.448  C12  771 25 
771 O3   O3   O 0 1 N N N 37.011 8.527  9.631  1.153  0.044  3.789  O3   771 26 
771 C10  C10  C 0 1 Y N N 33.464 8.507  8.796  2.295  -0.328 0.346  C10  771 27 
771 C11  C11  C 0 1 Y N N 34.797 8.939  8.992  2.314  -0.099 1.712  C11  771 28 
771 O2   O2   O 0 1 N N N 35.239 10.244 8.778  3.486  0.199  2.336  O2   771 29 
771 C23  C23  C 0 1 N N N 34.357 11.276 8.337  4.500  0.202  1.329  C23  771 30 
771 C6   C6   C 0 1 Y N N 31.249 6.318  11.596 0.783  -0.830 -4.577 C6   771 31 
771 C7   C7   C 0 1 Y N N 31.112 6.126  12.943 0.639  -0.840 -5.947 C7   771 32 
771 H1N  H1N  H 0 1 N N N 29.866 8.398  15.271 -0.584 1.326  -9.649 H1N  771 33 
771 H2N1 1H2N H 0 0 N N N 30.606 4.827  15.267 0.242  -0.841 -9.763 H2N1 771 34 
771 H2N2 2H2N H 0 0 N N N 30.009 5.416  16.806 0.691  -1.619 -8.344 H2N2 771 35 
771 H3   H3   H 0 1 N N N 28.783 8.596  13.561 -0.614 2.286  -6.371 H3   771 36 
771 H4   H4   H 0 1 N N N 29.061 8.932  11.113 -0.362 2.291  -3.927 H4   771 37 
771 HA   HA   H 0 1 N N N 30.340 8.377  9.100  0.309  1.086  -1.950 HA   771 38 
771 H8C1 1H8C H 0 0 N N N 31.392 6.629  7.697  2.102  -1.080 -2.121 H8C1 771 39 
771 H8C2 2H8C H 0 0 N N N 31.574 5.618  9.045  0.454  -1.741 -1.991 H8C2 771 40 
771 H151 1H15 H 0 0 N N N 38.120 7.051  8.656  -0.827 0.628  3.744  H151 771 41 
771 H152 2H15 H 0 0 N N N 39.056 8.348  9.248  -0.545 -1.105 4.030  H152 771 42 
771 H17  H17  H 0 1 N N N 36.892 7.794  11.937 -0.583 2.240  5.542  H17  771 43 
771 H18  H18  H 0 1 N N N 37.391 6.409  13.935 -0.664 2.629  7.972  H18  771 44 
771 H19  H19  H 0 1 N N N 39.268 4.778  13.886 -0.367 0.746  9.531  H19  771 45 
771 H21  H21  H 0 1 N N N 40.116 5.940  9.845  0.085  -1.915 6.229  H21  771 46 
771 H20  H20  H 0 1 N N N 40.630 4.566  11.817 0.009  -1.525 8.660  H20  771 47 
771 H13  H13  H 0 1 N N N 36.292 5.909  9.650  -0.973 -0.539 2.379  H13  771 48 
771 HB   HB   H 0 1 N N N 33.901 4.440  10.276 -1.283 -1.645 -0.942 HB   771 49 
771 H221 1H22 H 0 0 N N N 35.186 2.890  6.488  -3.245 2.028  0.378  H221 771 50 
771 H222 2H22 H 0 0 N N N 36.032 3.106  8.146  -1.513 1.753  0.684  H222 771 51 
771 H223 3H22 H 0 0 N N N 35.946 4.455  7.185  -2.149 1.658  -0.974 H223 771 52 
771 H10  H10  H 0 1 N N N 32.673 9.240  8.564  3.211  -0.269 -0.223 H10  771 53 
771 H231 1H23 H 0 0 N N N 34.710 12.320 8.166  5.462  0.438  1.784  H231 771 54 
771 H232 2H23 H 0 0 N N N 33.500 11.319 9.049  4.551  -0.780 0.862  H232 771 55 
771 H233 3H23 H 0 0 N N N 33.864 10.925 7.400  4.261  0.952  0.575  H233 771 56 
771 H6   H6   H 0 1 N N N 31.947 5.683  11.025 1.172  -1.701 -4.070 H6   771 57 
771 H7   H7   H 0 1 N N N 31.699 5.347  13.457 0.918  -1.716 -6.514 H7   771 58 
# 
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 
771 C1  N1   DOUB N N 1  
771 C1  N2   SING N N 2  
771 C1  C2   SING N N 3  
771 N1  H1N  SING N N 4  
771 N2  H2N1 SING N N 5  
771 N2  H2N2 SING N N 6  
771 C2  C3   DOUB Y N 7  
771 C2  C7   SING Y N 8  
771 C3  C4   SING Y N 9  
771 C3  H3   SING N N 10 
771 C4  C5   DOUB Y N 11 
771 C4  H4   SING N N 12 
771 C5  N3   SING N N 13 
771 C5  C6   SING Y N 14 
771 N3  C8   SING N N 15 
771 N3  HA   SING N N 16 
771 C8  C9   SING N N 17 
771 C8  H8C1 SING N N 18 
771 C8  H8C2 SING N N 19 
771 C15 C16  SING N N 20 
771 C15 O3   SING N N 21 
771 C15 H151 SING N N 22 
771 C15 H152 SING N N 23 
771 C16 C17  DOUB Y N 24 
771 C16 C21  SING Y N 25 
771 C17 C18  SING Y N 26 
771 C17 H17  SING N N 27 
771 C18 C19  DOUB Y N 28 
771 C18 H18  SING N N 29 
771 C19 C20  SING Y N 30 
771 C19 H19  SING N N 31 
771 C21 C20  DOUB Y N 32 
771 C21 H21  SING N N 33 
771 C20 H20  SING N N 34 
771 C9  C14  DOUB Y N 35 
771 C9  C10  SING Y N 36 
771 C13 C14  SING Y N 37 
771 C13 C12  DOUB Y N 38 
771 C13 H13  SING N N 39 
771 C14 N4   SING N N 40 
771 N4  S1   SING N N 41 
771 N4  HB   SING N N 42 
771 S1  C22  SING N N 43 
771 S1  O5   DOUB N N 44 
771 S1  O4   DOUB N N 45 
771 C22 H221 SING N N 46 
771 C22 H222 SING N N 47 
771 C22 H223 SING N N 48 
771 C12 O3   SING N N 49 
771 C12 C11  SING Y N 50 
771 C10 C11  DOUB Y N 51 
771 C10 H10  SING N N 52 
771 C11 O2   SING N N 53 
771 O2  C23  SING N N 54 
771 C23 H231 SING N N 55 
771 C23 H232 SING N N 56 
771 C23 H233 SING N N 57 
771 C6  C7   DOUB Y N 58 
771 C6  H6   SING N N 59 
771 C7  H7   SING N N 60 
# 
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 
771 SMILES           ACDLabs              10.04 O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc(C(=[N@H])N)cc3)C                                                                                                                      
771 InChI            InChI                1.02b InChI=1/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)/f/h24H,25H2/b24-23+ 
771 InChIKey         InChI                1.02b CRFICMUDNBIMKL-GNCPRGJCDU                                                                                                                                                      
771 SMILES_CANONICAL CACTVS               3.341 COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3                                                                                                                        
771 SMILES           CACTVS               3.341 COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3                                                                                                                        
771 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N                                                                                                                          
771 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)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 
771 "SYSTEMATIC NAME" ACDLabs              10.04 4-({4-(benzyloxy)-5-methoxy-2-[(methylsulfonyl)amino]benzyl}amino)benzenecarboximidamide        
771 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[5-methoxy-2-(methylsulfonylamino)-4-phenylmethoxy-phenyl]methylamino]benzenecarboximidamide 
# 
