data_709
# 
_chem_comp.id                                    709 
_chem_comp.name                                  N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHYLBENZAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-02 
_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                        319.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     709 
_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        1ZSJ 
_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 
709 C1   C1   C 0 1 Y N N 12.049 50.711 22.088 -3.107 1.698  -0.083 C1   709 1  
709 C2   C2   C 0 1 Y N N 11.600 49.343 22.323 -4.435 1.256  0.057  C2   709 2  
709 C3   C3   C 0 1 Y N N 11.394 48.493 21.264 -4.701 -0.072 0.161  C3   709 3  
709 C4   C4   C 0 1 Y N N 11.613 48.889 19.857 -3.664 -1.019 0.131  C4   709 4  
709 C5   C5   C 0 1 Y N N 12.048 50.177 19.568 -2.347 -0.615 -0.005 C5   709 5  
709 C6   C6   C 0 1 Y N N 12.300 51.158 20.639 -2.053 0.750  -0.120 C6   709 6  
709 C7   C7   C 0 1 Y N N 12.763 52.540 20.374 -0.721 1.201  -0.255 C7   709 7  
709 C8   C8   C 0 1 Y N N 12.958 53.389 21.504 -0.472 2.554  -0.359 C8   709 8  
709 C9   C9   C 0 1 Y N N 12.706 52.940 22.907 -1.515 3.473  -0.328 C9   709 9  
709 C10  C10  C 0 1 Y N N 12.279 51.663 23.179 -2.808 3.066  -0.193 C10  709 10 
709 C11  C11  C 0 1 N N N 11.352 47.925 18.755 -3.981 -2.460 0.246  C11  709 11 
709 N12  N12  N 0 1 N N N 11.348 46.535 18.982 -5.290 -2.868 0.382  N12  709 12 
709 N13  N13  N 0 1 N N N 11.090 48.341 17.562 -3.023 -3.342 0.219  N13  709 13 
709 N14  N14  N 0 1 N N N 12.994 52.911 18.971 0.331  0.288  -0.287 N14  709 14 
709 C15  C15  C 0 1 N N N 12.554 54.044 18.323 1.587  0.696  -0.017 C15  709 15 
709 C16  C16  C 0 1 Y N N 11.432 54.974 18.877 2.717  -0.247 -0.156 C16  709 16 
709 O17  O17  O 0 1 N N N 13.094 54.338 17.248 1.790  1.839  0.343  O17  709 17 
709 C18  C18  C 0 1 Y N N 10.023 54.516 18.950 2.510  -1.510 -0.714 C18  709 18 
709 C19  C19  C 0 1 Y N N 8.995  55.392 19.475 3.567  -2.388 -0.843 C19  709 19 
709 C20  C20  C 0 1 Y N N 9.333  56.698 19.928 4.833  -2.019 -0.426 C20  709 20 
709 C21  C21  C 0 1 Y N N 10.686 57.199 19.883 5.049  -0.763 0.125  C21  709 21 
709 C22  C22  C 0 1 Y N N 11.761 56.354 19.365 3.995  0.126  0.259  C22  709 22 
709 C23  C23  C 0 1 N N N 13.241 56.937 19.335 4.228  1.489  0.857  C23  709 23 
709 O24  O24  O 0 1 N N N 10.933 58.486 20.345 6.295  -0.406 0.534  O24  709 24 
709 H2   H2   H 0 1 N N N 11.429 48.998 23.332 -5.243 1.972  0.082  H2   709 25 
709 H3   H3   H 0 1 N N N 11.056 47.488 21.469 -5.724 -0.403 0.268  H3   709 26 
709 H5   H5   H 0 1 N N N 12.204 50.465 18.539 -1.552 -1.346 -0.027 H5   709 27 
709 H8   H8   H 0 1 N N N 13.302 54.399 21.338 0.545  2.903  -0.467 H8   709 28 
709 H9   H9   H 0 1 N N N 12.862 53.632 23.721 -1.296 4.527  -0.412 H9   709 29 
709 H10  H10  H 0 1 N N N 12.112 51.359 24.202 -3.604 3.796  -0.170 H10  709 30 
709 H121 1H12 H 0 0 N N N 11.511 46.081 19.858 -5.499 -3.812 0.458  H121 709 31 
709 H122 2H12 H 0 0 N N N 11.153 46.082 18.112 -6.004 -2.211 0.402  H122 709 32 
709 H13  H13  H 0 1 N N N 11.121 49.340 17.571 -3.231 -4.287 0.294  H13  709 33 
709 H14  H14  H 0 1 N N N 13.531 52.268 18.425 0.159  -0.642 -0.505 H14  709 34 
709 H18  H18  H 0 1 N N N 9.762  53.525 18.610 1.523  -1.802 -1.041 H18  709 35 
709 H19  H19  H 0 1 N N N 7.971  55.053 19.523 3.405  -3.366 -1.271 H19  709 36 
709 H20  H20  H 0 1 N N N 8.552  57.335 20.318 5.656  -2.710 -0.529 H20  709 37 
709 H231 1H23 H 0 0 N N N 13.921 56.235 19.840 4.350  2.221  0.058  H231 709 38 
709 H232 2H23 H 0 0 N N N 13.263 57.907 19.853 3.373  1.766  1.474  H232 709 39 
709 H233 3H23 H 0 0 N N N 13.562 57.072 18.291 5.128  1.468  1.472  H233 709 40 
709 H24  H24  H 0 1 N N N 10.989 58.477 21.293 6.372  -0.671 1.460  H24  709 41 
# 
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 
709 C1  C2   SING Y N 1  
709 C1  C6   SING Y N 2  
709 C1  C10  DOUB Y N 3  
709 C2  C3   DOUB Y N 4  
709 C2  H2   SING N N 5  
709 C3  C4   SING Y N 6  
709 C3  H3   SING N N 7  
709 C4  C5   DOUB Y N 8  
709 C4  C11  SING N N 9  
709 C5  C6   SING Y N 10 
709 C5  H5   SING N N 11 
709 C6  C7   DOUB Y N 12 
709 C7  C8   SING Y N 13 
709 C7  N14  SING N N 14 
709 C8  C9   DOUB Y N 15 
709 C8  H8   SING N N 16 
709 C9  C10  SING Y N 17 
709 C9  H9   SING N N 18 
709 C10 H10  SING N N 19 
709 C11 N12  SING N N 20 
709 C11 N13  DOUB N E 21 
709 N12 H121 SING N N 22 
709 N12 H122 SING N N 23 
709 N13 H13  SING N N 24 
709 N14 C15  SING N N 25 
709 N14 H14  SING N N 26 
709 C15 C16  SING N N 27 
709 C15 O17  DOUB N N 28 
709 C16 C18  DOUB Y N 29 
709 C16 C22  SING Y N 30 
709 C18 C19  SING Y N 31 
709 C18 H18  SING N N 32 
709 C19 C20  DOUB Y N 33 
709 C19 H19  SING N N 34 
709 C20 C21  SING Y N 35 
709 C20 H20  SING N N 36 
709 C21 C22  DOUB Y N 37 
709 C21 O24  SING N N 38 
709 C22 C23  SING N N 39 
709 C23 H231 SING N N 40 
709 C23 H232 SING N N 41 
709 C23 H233 SING N N 42 
709 O24 H24  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 
709 SMILES           ACDLabs              10.04 O=C(c1cccc(O)c1C)Nc3c2cc(C(=[N@H])N)ccc2ccc3                                                                                                         
709 InChI            InChI                1.02b InChI=1/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)/f/h20,22H,21H2/b20-18+ 
709 InChIKey         InChI                1.02b NNGZRCYXFBHMRM-NTLVLBCUDV                                                                                                                            
709 SMILES_CANONICAL CACTVS               3.341 Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N                                                                                                             
709 SMILES           CACTVS               3.341 Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N                                                                                                             
709 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)/N                                                                                                       
709 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)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 
709 "SYSTEMATIC NAME" ACDLabs              10.04 N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide  
709 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methyl-benzamide 
# 
