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 #