data_675
# 
_chem_comp.id                                    675 
_chem_comp.name                                  6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-09 
_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                        289.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     675 
_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        1OWE 
_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 
675 N18  N18  N 0 1 N N N 16.910 19.481 33.750 -1.478 -0.260 6.357  N18  675 1  
675 C17  C17  C 0 1 N N N 18.219 19.791 33.958 -0.249 -0.079 5.966  C17  675 2  
675 N19  N19  N 0 1 N N N 18.664 20.989 34.448 0.758  0.045  6.898  N19  675 3  
675 C12  C12  C 0 1 Y N N 19.186 18.715 33.577 0.064  -0.008 4.521  C12  675 4  
675 C11  C11  C 0 1 Y N N 18.916 17.669 32.620 1.393  0.186  4.106  C11  675 5  
675 C10  C10  C 0 1 Y N N 19.770 16.585 32.274 1.707  0.254  2.787  C10  675 6  
675 C2   C2   C 0 1 Y N N 21.035 16.547 32.908 0.696  0.129  1.815  C2   675 7  
675 C1   C1   C 0 1 Y N N 21.980 15.586 32.570 0.999  0.197  0.447  C1   675 8  
675 C6   C6   C 0 1 Y N N 23.319 15.560 33.102 -0.018 0.070  -0.483 C6   675 9  
675 C5   C5   C 0 1 Y N N 23.542 16.687 34.025 -1.347 -0.124 -0.067 C5   675 10 
675 C4   C4   C 0 1 Y N N 22.657 17.679 34.391 -1.659 -0.192 1.251  C4   675 11 
675 C3   C3   C 0 1 Y N N 21.413 17.594 33.838 -0.648 -0.067 2.222  C3   675 12 
675 C13  C13  C 0 1 Y N N 20.512 18.588 34.119 -0.950 -0.140 3.591  C13  675 13 
675 C23  C23  C 0 1 N N N 24.342 14.575 32.780 0.295  0.140  -1.926 C23  675 14 
675 O36  O36  O 0 1 N N N 25.179 14.333 33.642 1.442  0.309  -2.291 O36  675 15 
675 N24  N24  N 0 1 N N N 24.397 14.185 31.466 -0.690 0.017  -2.836 N24  675 16 
675 C25  C25  C 0 1 Y N N 25.372 13.334 30.991 -0.381 -0.033 -4.199 C25  675 17 
675 C30  C30  C 0 1 Y N N 25.821 13.700 29.718 0.752  -0.708 -4.631 C30  675 18 
675 C29  C29  C 0 1 Y N N 26.749 12.894 29.058 1.055  -0.756 -5.978 C29  675 19 
675 C28  C28  C 0 1 Y N N 27.265 11.753 29.748 0.231  -0.132 -6.896 C28  675 20 
675 C27  C27  C 0 1 Y N N 26.900 11.427 31.052 -0.898 0.541  -6.469 C27  675 21 
675 C26  C26  C 0 1 Y N N 25.943 12.234 31.688 -1.210 0.587  -5.125 C26  675 22 
675 H18  H18  H 0 1 N N N 16.218 20.214 33.905 -2.188 -0.348 5.702  H18  675 23 
675 H191 1H19 H 0 0 N N N 19.644 21.221 34.603 0.552  -0.001 7.844  H191 675 24 
675 H192 2H19 H 0 0 N N N 18.178 21.146 35.330 1.674  0.175  6.607  H192 675 25 
675 H11  H11  H 0 1 N N N 17.947 17.701 32.093 2.174  0.283  4.846  H11  675 26 
675 H10  H10  H 0 1 N N N 19.466 15.811 31.549 2.732  0.405  2.483  H10  675 27 
675 H1   H1   H 0 1 N N N 21.654 14.814 31.852 2.018  0.347  0.123  H1   675 28 
675 H5   H5   H 0 1 N N N 24.521 16.806 34.517 -2.128 -0.221 -0.806 H5   675 29 
675 H4   H4   H 0 1 N N N 22.928 18.492 35.085 -2.685 -0.342 1.556  H4   675 30 
675 H13  H13  H 0 1 N N N 20.881 19.341 34.834 -1.969 -0.294 3.916  H13  675 31 
675 H24  H24  H 0 1 N N N 23.690 14.539 30.821 -1.614 -0.036 -2.547 H24  675 32 
675 H30  H30  H 0 1 N N N 25.445 14.619 29.237 1.397  -1.195 -3.914 H30  675 33 
675 H29  H29  H 0 1 N N N 27.062 13.148 28.031 1.937  -1.281 -6.314 H29  675 34 
675 H28  H28  H 0 1 N N N 27.985 11.086 29.245 0.470  -0.170 -7.948 H28  675 35 
675 H27  H27  H 0 1 N N N 27.352 10.560 31.562 -1.540 1.028  -7.189 H27  675 36 
675 H26  H26  H 0 1 N N N 25.642 12.006 32.724 -2.093 1.113  -4.792 H26  675 37 
# 
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 
675 N18 C17  DOUB N Z 1  
675 N18 H18  SING N N 2  
675 C17 N19  SING N N 3  
675 C17 C12  SING N N 4  
675 N19 H191 SING N N 5  
675 N19 H192 SING N N 6  
675 C12 C11  DOUB Y N 7  
675 C12 C13  SING Y N 8  
675 C11 C10  SING Y N 9  
675 C11 H11  SING N N 10 
675 C10 C2   DOUB Y N 11 
675 C10 H10  SING N N 12 
675 C2  C1   SING Y N 13 
675 C2  C3   SING Y N 14 
675 C1  C6   DOUB Y N 15 
675 C1  H1   SING N N 16 
675 C6  C5   SING Y N 17 
675 C6  C23  SING N N 18 
675 C5  C4   DOUB Y N 19 
675 C5  H5   SING N N 20 
675 C4  C3   SING Y N 21 
675 C4  H4   SING N N 22 
675 C3  C13  DOUB Y N 23 
675 C13 H13  SING N N 24 
675 C23 O36  DOUB N N 25 
675 C23 N24  SING N N 26 
675 N24 C25  SING N N 27 
675 N24 H24  SING N N 28 
675 C25 C30  DOUB Y N 29 
675 C25 C26  SING Y N 30 
675 C30 C29  SING Y N 31 
675 C30 H30  SING N N 32 
675 C29 C28  DOUB Y N 33 
675 C29 H29  SING N N 34 
675 C28 C27  SING Y N 35 
675 C28 H28  SING N N 36 
675 C27 C26  DOUB Y N 37 
675 C27 H27  SING N N 38 
675 C26 H26  SING N N 39 
# 
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 
675 SMILES           ACDLabs              10.04 O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc3                                                                                               
675 InChI            InChI                1.02b InChI=1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/f/h19,21H,20H2/b19-17- 
675 InChIKey         InChI                1.02b AECPTICWHONWNW-ZQOQFTLQDR                                                                                                              
675 SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3                                                                                                   
675 SMILES           CACTVS               3.341 NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3                                                                                                   
675 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)\N                                                                                             
675 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)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 
675 "SYSTEMATIC NAME" ACDLabs              10.04 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide  
675 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-carbamimidoyl-N-phenyl-naphthalene-2-carboxamide 
# 
