data_1U9
# 
_chem_comp.id                                    1U9 
_chem_comp.name                                  "6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N2 O" 
_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                        316.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1U9 
_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        4FUJ 
_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 
1U9 O   O   O 0 1 N N N 0.368   -9.822  4.419  8.249  -2.260 0.598  O   1U9 1  
1U9 C16 C16 C 0 1 N N N 1.013   -9.503  5.639  7.156  -1.359 0.788  C16 1U9 2  
1U9 C15 C15 C 0 1 N N N 1.495   -10.861 6.259  6.701  -0.816 -0.568 C15 1U9 3  
1U9 C14 C14 C 0 1 Y N N 0.484   -11.351 7.251  5.548  0.134  -0.368 C14 1U9 4  
1U9 C13 C13 C 0 1 Y N N 0.349   -10.705 8.498  5.791  1.482  -0.169 C13 1U9 5  
1U9 C12 C12 C 0 1 Y N N -0.576  -11.182 9.422  4.739  2.362  0.016  C12 1U9 6  
1U9 C11 C11 C 0 1 Y N N -1.391  -12.283 9.112  3.439  1.900  0.002  C11 1U9 7  
1U9 C17 C17 C 0 1 Y N N -0.330  -12.478 6.929  4.254  -0.341 -0.389 C17 1U9 8  
1U9 C10 C10 C 0 1 Y N N -1.289  -12.947 7.855  3.186  0.541  -0.198 C10 1U9 9  
1U9 C9  C9  C 0 1 N N N -2.220  -13.992 7.392  1.800  0.041  -0.219 C9  1U9 10 
1U9 C8  C8  C 0 1 N N N -3.418  -14.281 7.963  0.777  0.891  -0.036 C8  1U9 11 
1U9 C7  C7  C 0 1 Y N N -4.362  -15.363 7.564  -0.609 0.391  -0.057 C7  1U9 12 
1U9 C6  C6  C 0 1 Y N N -5.588  -15.452 8.211  -1.662 1.274  0.133  C6  1U9 13 
1U9 C18 C18 C 0 1 Y N N -3.992  -16.389 6.585  -0.854 -0.978 -0.276 C18 1U9 14 
1U9 C19 C19 C 0 1 Y N N -4.854  -17.427 6.309  -2.122 -1.461 -0.300 C19 1U9 15 
1U9 C20 C20 C 0 1 Y N N -6.153  -17.489 6.966  -3.212 -0.590 -0.106 C20 1U9 16 
1U9 C5  C5  C 0 1 Y N N -6.513  -16.477 7.910  -2.978 0.793  0.112  C5  1U9 17 
1U9 C4  C4  C 0 1 Y N N -7.805  -16.537 8.573  -4.069 1.661  0.307  C4  1U9 18 
1U9 C3  C3  C 0 1 Y N N -8.656  -17.580 8.325  -5.336 1.175  0.288  C3  1U9 19 
1U9 C21 C21 C 0 1 Y N N -7.066  -18.549 6.698  -4.529 -1.071 -0.128 C21 1U9 20 
1U9 C2  C2  C 0 1 Y N N -8.282  -18.610 7.352  -5.580 -0.192 0.074  C2  1U9 21 
1U9 C1  C1  C 0 1 N N N -9.294  -19.690 7.018  -6.971 -0.695 0.052  C1  1U9 22 
1U9 N2  N2  N 0 1 N N N -10.482 -19.352 7.186  -8.021 0.175  0.252  N2  1U9 23 
1U9 N1  N1  N 0 1 N N N -8.873  -20.959 6.620  -7.204 -1.960 -0.156 N1  1U9 24 
1U9 H16 H16 H 0 1 N N N 0.058   -9.025  4.006  8.589  -2.643 1.418  H16 1U9 25 
1U9 H14 H14 H 0 1 N N N 1.874   -8.844  5.452  6.329  -1.886 1.264  H14 1U9 26 
1U9 H15 H15 H 0 1 N N N 0.310   -9.003  6.321  7.473  -0.532 1.423  H15 1U9 27 
1U9 H13 H13 H 0 1 N N N 1.613   -11.607 5.459  7.528  -0.288 -1.044 H13 1U9 28 
1U9 H12 H12 H 0 1 N N N 2.460   -10.710 6.765  6.384  -1.643 -1.203 H12 1U9 29 
1U9 H11 H11 H 0 1 N N N 0.959   -9.846  8.734  6.807  1.849  -0.157 H11 1U9 30 
1U9 H10 H10 H 0 1 N N N -0.668  -10.702 10.385 4.936  3.412  0.171  H10 1U9 31 
1U9 H9  H9  H 0 1 N N N -2.108  -12.633 9.840  2.619  2.588  0.147  H9  1U9 32 
1U9 H17 H17 H 0 1 N N N -0.213  -12.973 5.976  4.066  -1.393 -0.548 H17 1U9 33 
1U9 H8  H8  H 0 1 N N N -1.926  -14.574 6.531  1.607  -1.009 -0.382 H8  1U9 34 
1U9 H7  H7  H 0 1 N N N -3.718  -13.661 8.795  0.970  1.941  0.127  H7  1U9 35 
1U9 H6  H6  H 0 1 N N N -5.841  -14.719 8.963  -1.469 2.324  0.297  H6  1U9 36 
1U9 H18 H18 H 0 1 N N N -3.040  -16.331 6.078  -0.024 -1.651 -0.426 H18 1U9 37 
1U9 H19 H19 H 0 1 N N N -4.567  -18.195 5.606  -2.295 -2.513 -0.470 H19 1U9 38 
1U9 H5  H5  H 0 1 N N N -8.094  -15.757 9.262  -3.897 2.715  0.473  H5  1U9 39 
1U9 H4  H4  H 0 1 N N N -9.600  -17.644 8.845  -6.168 1.848  0.439  H4  1U9 40 
1U9 H20 H20 H 0 1 N N N -6.806  -19.311 5.978  -4.722 -2.120 -0.296 H20 1U9 41 
1U9 H3  H3  H 0 1 N N N -10.699 -18.433 7.516  -7.848 1.117  0.407  H3  1U9 42 
1U9 H2  H2  H 0 1 N N N -11.218 -20.000 6.991  -8.934 -0.154 0.237  H2  1U9 43 
1U9 H1  H1  H 0 1 N N N -7.876  -21.032 6.594  -6.464 -2.572 -0.297 H1  1U9 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 
1U9 O   C16 SING N N 1  
1U9 C16 C15 SING N N 2  
1U9 C15 C14 SING N N 3  
1U9 C19 C18 DOUB Y N 4  
1U9 C19 C20 SING Y N 5  
1U9 C18 C7  SING Y N 6  
1U9 N1  C1  DOUB N N 7  
1U9 C21 C20 DOUB Y N 8  
1U9 C21 C2  SING Y N 9  
1U9 C17 C14 DOUB Y N 10 
1U9 C17 C10 SING Y N 11 
1U9 C20 C5  SING Y N 12 
1U9 C1  N2  SING N N 13 
1U9 C1  C2  SING N N 14 
1U9 C14 C13 SING Y N 15 
1U9 C2  C3  DOUB Y N 16 
1U9 C9  C10 SING N N 17 
1U9 C9  C8  DOUB N E 18 
1U9 C7  C8  SING N N 19 
1U9 C7  C6  DOUB Y N 20 
1U9 C10 C11 DOUB Y N 21 
1U9 C5  C6  SING Y N 22 
1U9 C5  C4  DOUB Y N 23 
1U9 C3  C4  SING Y N 24 
1U9 C13 C12 DOUB Y N 25 
1U9 C11 C12 SING Y N 26 
1U9 O   H16 SING N N 27 
1U9 C16 H14 SING N N 28 
1U9 C16 H15 SING N N 29 
1U9 C15 H13 SING N N 30 
1U9 C15 H12 SING N N 31 
1U9 C13 H11 SING N N 32 
1U9 C12 H10 SING N N 33 
1U9 C11 H9  SING N N 34 
1U9 C17 H17 SING N N 35 
1U9 C9  H8  SING N N 36 
1U9 C8  H7  SING N N 37 
1U9 C6  H6  SING N N 38 
1U9 C18 H18 SING N N 39 
1U9 C19 H19 SING N N 40 
1U9 C4  H5  SING N N 41 
1U9 C3  H4  SING N N 42 
1U9 C21 H20 SING N N 43 
1U9 N2  H3  SING N N 44 
1U9 N2  H2  SING N N 45 
1U9 N1  H1  SING N N 46 
# 
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 
1U9 SMILES           ACDLabs              12.01 "OCCc1cccc(c1)\C=C\c3cc2ccc(C(=[N@H])N)cc2cc3"                                                                                        
1U9 InChI            InChI                1.03  "InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+" 
1U9 InChIKey         InChI                1.03  RRGBOWXXLBROIW-SNAWJCMRSA-N                                                                                                           
1U9 SMILES_CANONICAL CACTVS               3.370 "NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1"                                                                                            
1U9 SMILES           CACTVS               3.370 "NC(=N)c1ccc2cc(C=Cc3cccc(CCO)c3)ccc2c1"                                                                                              
1U9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c3)CCO)\N"                                                                                      
1U9 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO"                                                                                            
# 
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 
1U9 "SYSTEMATIC NAME" ACDLabs              12.01 "6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide" 
1U9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]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 
1U9 "Create component" 2012-07-01 RCSB 
# 
