data_Y1N
# 
_chem_comp.id                                    Y1N 
_chem_comp.name                                  "2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-05 
_chem_comp.pdbx_modified_date                    2014-12-19 
_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                        404.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y1N 
_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        4CI4 
_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 
Y1N C01  C01  C 0 1 N N N -23.114 0.594  10.750 -8.082 -2.123 0.654  C01  Y1N 1  
Y1N C02  C02  C 0 1 N N N -23.677 -0.441 9.831  -6.925 -1.285 0.106  C02  Y1N 2  
Y1N C03  C03  C 0 1 N N N -24.125 -1.596 10.664 -7.474 -0.213 -0.837 C03  Y1N 3  
Y1N O04  O04  O 0 1 N N N -22.701 -0.849 8.930  -6.237 -0.658 1.190  O04  Y1N 4  
Y1N C05  C05  C 0 1 Y N N -21.790 0.024  8.359  -5.195 0.155  0.872  C05  Y1N 5  
Y1N C06  C06  C 0 1 Y N N -20.429 -0.132 8.584  -4.558 0.889  1.862  C06  Y1N 6  
Y1N C07  C07  C 0 1 Y N N -19.529 0.751  8.005  -3.500 1.714  1.536  C07  Y1N 7  
Y1N C08  C08  C 0 1 Y N N -19.984 1.790  7.197  -3.075 1.810  0.223  C08  Y1N 8  
Y1N C09  C09  C 0 1 N N N -19.047 2.772  6.566  -1.921 2.712  -0.130 C09  Y1N 9  
Y1N C10  C10  C 0 1 N N N -18.199 3.581  7.495  -0.612 1.926  -0.032 C10  Y1N 10 
Y1N O11  O11  O 0 1 N N N -17.332 2.782  8.202  0.484  2.781  -0.367 O11  Y1N 11 
Y1N C12  C12  C 0 1 Y N N -16.555 3.181  9.263  1.726  2.235  -0.329 C12  Y1N 12 
Y1N C13  C13  C 0 1 Y N N -15.892 2.174  9.933  2.834  3.012  -0.644 C13  Y1N 13 
Y1N C14  C14  C 0 1 Y N N -15.086 2.468  11.009 4.096  2.462  -0.607 C14  Y1N 14 
Y1N C15  C15  C 0 1 Y N N -14.937 3.777  11.424 4.262  1.120  -0.252 C15  Y1N 15 
Y1N N16  N16  N 0 1 N N N -14.082 3.991  12.552 5.511  0.570  -0.214 N16  Y1N 16 
Y1N N17  N17  N 0 1 N N N -13.822 5.075  13.059 5.661  -0.668 0.113  N17  Y1N 17 
Y1N C18  C18  C 0 1 Y N N -13.093 5.015  14.290 6.913  -1.218 0.151  C18  Y1N 18 
Y1N C19  C19  C 0 1 Y N N -12.725 6.167  14.970 7.079  -2.560 0.506  C19  Y1N 19 
Y1N C20  C20  C 0 1 Y N N -12.024 6.064  16.163 8.344  -3.108 0.542  C20  Y1N 20 
Y1N C21  C21  C 0 1 Y N N -11.696 4.815  16.672 9.447  -2.332 0.229  C21  Y1N 21 
Y1N C22  C22  C 0 1 Y N N -12.066 3.664  15.993 9.290  -1.003 -0.123 C22  Y1N 22 
Y1N C23  C23  C 0 1 Y N N -12.766 3.768  14.802 8.030  -0.443 -0.169 C23  Y1N 23 
Y1N C24  C24  C 0 1 Y N N -15.601 4.803  10.759 3.144  0.341  0.064  C24  Y1N 24 
Y1N C25  C25  C 0 1 Y N N -16.417 4.503  9.668  1.886  0.901  0.030  C25  Y1N 25 
Y1N C26  C26  C 0 1 Y N N -21.340 1.944  6.973  -3.708 1.080  -0.765 C26  Y1N 26 
Y1N C27  C27  C 0 1 Y N N -22.237 1.058  7.545  -4.764 0.249  -0.444 C27  Y1N 27 
Y1N C28  C28  C 0 1 N N N -24.874 0.117  9.128  -5.971 -2.176 -0.647 C28  Y1N 28 
Y1N O29  O29  O 0 1 N N N -25.595 -0.626 8.413  -4.820 -2.265 -0.291 O29  Y1N 29 
Y1N O30  O30  O 0 1 N N N -25.154 1.341  9.242  -6.401 -2.871 -1.712 O30  Y1N 30 
Y1N H011 H011 H 0 0 N N N -22.774 1.460  10.163 -8.634 -2.566 -0.175 H011 Y1N 31 
Y1N H012 H012 H 0 0 N N N -23.890 0.914  11.461 -7.688 -2.914 1.292  H012 Y1N 32 
Y1N H013 H013 H 0 0 N N N -22.263 0.169  11.303 -8.749 -1.486 1.235  H013 Y1N 33 
Y1N H031 H031 H 0 0 N N N -24.546 -2.377 10.013 -8.258 0.350  -0.331 H031 Y1N 34 
Y1N H032 H032 H 0 0 N N N -23.266 -2.004 11.218 -6.669 0.464  -1.126 H032 Y1N 35 
Y1N H033 H033 H 0 0 N N N -24.893 -1.259 11.375 -7.885 -0.688 -1.728 H033 Y1N 36 
Y1N H06  H06  H 0 1 N N N -20.072 -0.938 9.208  -4.890 0.814  2.887  H06  Y1N 37 
Y1N H27  H27  H 0 1 N N N -23.294 1.171  7.357  -5.255 -0.324 -1.216 H27  Y1N 38 
Y1N H07  H07  H 0 1 N N N -18.470 0.632  8.182  -3.004 2.286  2.306  H07  Y1N 39 
Y1N H091 H091 H 0 0 N N N -18.373 2.211  5.902  -2.047 3.082  -1.147 H091 Y1N 40 
Y1N H092 H092 H 0 0 N N N -19.650 3.472  5.969  -1.892 3.553  0.562  H092 Y1N 41 
Y1N H26  H26  H 0 1 N N N -21.698 2.753  6.354  -3.375 1.157  -1.790 H26  Y1N 42 
Y1N H101 H101 H 0 0 N N N -17.619 4.309  6.909  -0.485 1.556  0.985  H101 Y1N 43 
Y1N H102 H102 H 0 0 N N N -18.851 4.116  8.202  -0.640 1.084  -0.724 H102 Y1N 44 
Y1N H13  H13  H 0 1 N N N -16.006 1.149  9.611  2.705  4.049  -0.918 H13  Y1N 45 
Y1N H25  H25  H 0 1 N N N -16.937 5.291  9.143  1.022  0.303  0.278  H25  Y1N 46 
Y1N H14  H14  H 0 1 N N N -14.570 1.675  11.529 4.957  3.067  -0.853 H14  Y1N 47 
Y1N H24  H24  H 0 1 N N N -15.485 5.826  11.086 3.266  -0.696 0.339  H24  Y1N 48 
Y1N H19  H19  H 0 1 N N N -12.983 7.138  14.573 6.220  -3.166 0.751  H19  Y1N 49 
Y1N H23  H23  H 0 1 N N N -13.058 2.875  14.270 7.909  0.593  -0.449 H23  Y1N 50 
Y1N H20  H20  H 0 1 N N N -11.733 6.957  16.696 8.475  -4.144 0.816  H20  Y1N 51 
Y1N H21  H21  H 0 1 N N N -11.150 4.739  17.601 10.436 -2.767 0.260  H21  Y1N 52 
Y1N H22  H22  H 0 1 N N N -11.810 2.693  16.390 10.155 -0.404 -0.366 H22  Y1N 53 
Y1N H30  H30  H 0 1 N N N -25.930 1.538  8.730  -5.753 -3.429 -2.162 H30  Y1N 54 
# 
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 
Y1N C01 C02  SING N N 1  
Y1N C02 C03  SING N N 2  
Y1N C02 O04  SING N N 3  
Y1N C02 C28  SING N N 4  
Y1N O04 C05  SING N N 5  
Y1N C05 C06  SING Y N 6  
Y1N C05 C27  DOUB Y N 7  
Y1N C06 C07  DOUB Y N 8  
Y1N C07 C08  SING Y N 9  
Y1N C08 C09  SING N N 10 
Y1N C08 C26  DOUB Y N 11 
Y1N C09 C10  SING N N 12 
Y1N C10 O11  SING N N 13 
Y1N O11 C12  SING N N 14 
Y1N C12 C13  SING Y N 15 
Y1N C12 C25  DOUB Y N 16 
Y1N C13 C14  DOUB Y N 17 
Y1N C14 C15  SING Y N 18 
Y1N C15 N16  SING N N 19 
Y1N C15 C24  DOUB Y N 20 
Y1N N16 N17  DOUB N N 21 
Y1N N17 C18  SING N N 22 
Y1N C18 C19  SING Y N 23 
Y1N C18 C23  DOUB Y N 24 
Y1N C19 C20  DOUB Y N 25 
Y1N C20 C21  SING Y N 26 
Y1N C21 C22  DOUB Y N 27 
Y1N C22 C23  SING Y N 28 
Y1N C24 C25  SING Y N 29 
Y1N C26 C27  SING Y N 30 
Y1N C28 O29  DOUB N N 31 
Y1N C28 O30  SING N N 32 
Y1N C01 H011 SING N N 33 
Y1N C01 H012 SING N N 34 
Y1N C01 H013 SING N N 35 
Y1N C03 H031 SING N N 36 
Y1N C03 H032 SING N N 37 
Y1N C03 H033 SING N N 38 
Y1N C06 H06  SING N N 39 
Y1N C27 H27  SING N N 40 
Y1N C07 H07  SING N N 41 
Y1N C09 H091 SING N N 42 
Y1N C09 H092 SING N N 43 
Y1N C26 H26  SING N N 44 
Y1N C10 H101 SING N N 45 
Y1N C10 H102 SING N N 46 
Y1N C13 H13  SING N N 47 
Y1N C25 H25  SING N N 48 
Y1N C14 H14  SING N N 49 
Y1N C24 H24  SING N N 50 
Y1N C19 H19  SING N N 51 
Y1N C23 H23  SING N N 52 
Y1N C20 H20  SING N N 53 
Y1N C21 H21  SING N N 54 
Y1N C22 H22  SING N N 55 
Y1N O30 H30  SING N N 56 
# 
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 
Y1N SMILES           ACDLabs              12.01 "O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C"                                                                                                    
Y1N InChI            InChI                1.03  "InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+" 
Y1N InChIKey         InChI                1.03  HCISJKNVUOHNQX-OCEACIFDSA-N                                                                                                                             
Y1N SMILES_CANONICAL CACTVS               3.385 "CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O"                                                                                                      
Y1N SMILES           CACTVS               3.385 "CC(C)(Oc1ccc(CCOc2ccc(cc2)N=Nc3ccccc3)cc1)C(O)=O"                                                                                                      
Y1N SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)/N=N/c3ccccc3"                                                                                                    
Y1N SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C(=O)O)Oc1ccc(cc1)CCOc2ccc(cc2)N=Nc3ccccc3"                                                                                                      
# 
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 
Y1N "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-2-[4-(2-{4-[(E)-phenyldiazenyl]phenoxy}ethyl)phenoxy]propanoic acid" 
Y1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y1N "Create component"  2013-12-05 EBI  
Y1N "Modify descriptor" 2014-09-05 RCSB 
Y1N "Initial release"   2014-12-24 RCSB 
# 
