data_3SO # _chem_comp.id 3SO _chem_comp.name "{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N2 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-20 _chem_comp.pdbx_modified_date 2014-10-24 _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 402.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SO _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 4OBV _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 3SO O01 O01 O 0 1 N N N 172.750 148.293 40.861 1.072 -3.961 0.107 O01 3SO 1 3SO C02 C02 C 0 1 Y N N 173.282 147.701 39.815 2.067 -3.047 -0.020 C02 3SO 2 3SO C03 C03 C 0 1 Y N N 174.294 148.345 39.146 3.353 -3.446 -0.354 C03 3SO 3 3SO N04 N04 N 0 1 Y N N 174.848 147.728 38.067 4.322 -2.562 -0.480 N04 3SO 4 3SO C05 C05 C 0 1 Y N N 174.426 146.515 37.635 4.125 -1.271 -0.297 C05 3SO 5 3SO C06 C06 C 0 1 Y N N 173.410 145.861 38.313 2.881 -0.781 0.038 C06 3SO 6 3SO C07 C07 C 0 1 N N N 173.075 144.488 37.697 2.671 0.697 0.244 C07 3SO 7 3SO O08 O08 O 0 1 N N N 171.904 144.113 38.060 3.905 1.387 0.037 O08 3SO 8 3SO P09 P09 P 0 1 N N N 170.772 143.338 36.907 4.051 2.984 0.175 P09 3SO 9 3SO O10 O10 O 0 1 N N N 170.362 144.535 36.143 3.570 3.410 1.509 O10 3SO 10 3SO O11 O11 O 0 1 N N N 169.823 142.695 37.852 5.598 3.399 0.005 O11 3SO 11 3SO O12 O12 O 0 1 N N N 171.805 142.460 36.325 3.174 3.704 -0.967 O12 3SO 12 3SO C13 C13 C 0 1 Y N N 172.786 146.437 39.420 1.811 -1.677 0.178 C13 3SO 13 3SO C14 C14 C 0 1 N N N 171.734 145.823 40.222 0.466 -1.202 0.534 C14 3SO 14 3SO C15 C15 C 0 1 N N N 171.712 145.830 41.526 -0.605 -1.594 -0.195 C15 3SO 15 3SO C16 C16 C 0 1 N N N 170.787 145.259 42.497 -1.895 -1.138 0.147 C16 3SO 16 3SO C17 C17 C 0 1 N N N 170.310 143.839 42.364 -3.088 -1.575 -0.664 C17 3SO 17 3SO C18 C18 C 0 1 Y N N 168.920 143.517 42.736 -4.337 -0.952 -0.096 C18 3SO 18 3SO C19 C19 C 0 1 Y N N 167.873 144.317 42.403 -5.176 -1.512 0.790 C19 3SO 19 3SO N20 N20 N 0 1 Y N N 166.704 143.758 42.878 -6.199 -0.648 1.073 N20 3SO 20 3SO C21 C21 C 0 1 Y N N 167.000 142.580 43.537 -6.039 0.518 0.358 C21 3SO 21 3SO C22 C22 C 0 1 Y N N 168.364 142.398 43.467 -4.863 0.381 -0.401 C22 3SO 22 3SO C23 C23 C 0 1 Y N N 168.847 141.239 44.095 -4.443 1.423 -1.229 C23 3SO 23 3SO C24 C24 C 0 1 Y N N 168.038 140.340 44.725 -5.175 2.575 -1.295 C24 3SO 24 3SO C25 C25 C 0 1 Y N N 166.673 140.549 44.782 -6.335 2.716 -0.545 C25 3SO 25 3SO C26 C26 C 0 1 Y N N 166.149 141.663 44.198 -6.772 1.697 0.272 C26 3SO 26 3SO O27 O27 O 0 1 N N N 170.474 145.896 43.464 -2.045 -0.394 1.094 O27 3SO 27 3SO C28 C28 C 0 1 N N N 174.807 149.676 39.507 3.646 -4.907 -0.576 C28 3SO 28 3SO H1 H1 H 0 1 N N N 172.067 147.741 41.225 0.978 -4.318 1.001 H1 3SO 29 3SO H2 H2 H 0 1 N N N 174.879 146.060 36.767 4.952 -0.586 -0.411 H2 3SO 30 3SO H3 H3 H 0 1 N N N 173.815 143.748 38.036 1.928 1.062 -0.467 H3 3SO 31 3SO H4 H4 H 0 1 N N N 173.108 144.564 36.600 2.320 0.877 1.260 H4 3SO 32 3SO H5 H5 H 0 1 N N N 169.001 143.171 37.849 5.761 4.349 0.077 H5 3SO 33 3SO H6 H6 H 0 1 N N N 172.081 142.809 35.485 3.435 3.471 -1.868 H6 3SO 34 3SO H7 H7 H 0 1 N N N 170.923 145.332 39.704 0.333 -0.540 1.377 H7 3SO 35 3SO H8 H8 H 0 1 N N N 172.539 146.362 41.973 -0.472 -2.257 -1.037 H8 3SO 36 3SO H9 H9 H 0 1 N N N 170.436 143.553 41.309 -2.961 -1.255 -1.699 H9 3SO 37 3SO H10 H10 H 0 1 N N N 170.965 143.218 42.993 -3.174 -2.661 -0.628 H10 3SO 38 3SO H11 H11 H 0 1 N N N 167.945 145.244 41.853 -5.062 -2.498 1.215 H11 3SO 39 3SO H12 H12 H 0 1 N N N 165.789 144.144 42.764 -6.929 -0.830 1.686 H12 3SO 40 3SO H13 H13 H 0 1 N N N 169.910 141.050 44.078 -3.541 1.321 -1.815 H13 3SO 41 3SO H14 H14 H 0 1 N N N 168.466 139.460 45.182 -4.850 3.381 -1.936 H14 3SO 42 3SO H15 H15 H 0 1 N N N 166.031 139.839 45.282 -6.903 3.632 -0.607 H15 3SO 43 3SO H16 H16 H 0 1 N N N 165.085 141.846 44.240 -7.675 1.817 0.853 H16 3SO 44 3SO H17 H17 H 0 1 N N N 175.600 149.967 38.802 3.490 -5.154 -1.627 H17 3SO 45 3SO H18 H18 H 0 1 N N N 173.988 150.409 39.461 4.680 -5.116 -0.303 H18 3SO 46 3SO H19 H19 H 0 1 N N N 175.216 149.647 40.528 2.978 -5.509 0.041 H19 3SO 47 # 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 3SO O10 P09 DOUB N N 1 3SO O12 P09 SING N N 2 3SO P09 O11 SING N N 3 3SO P09 O08 SING N N 4 3SO C05 N04 DOUB Y N 5 3SO C05 C06 SING Y N 6 3SO C07 O08 SING N N 7 3SO C07 C06 SING N N 8 3SO N04 C03 SING Y N 9 3SO C06 C13 DOUB Y N 10 3SO C03 C28 SING N N 11 3SO C03 C02 DOUB Y N 12 3SO C13 C02 SING Y N 13 3SO C13 C14 SING N N 14 3SO C02 O01 SING N N 15 3SO C14 C15 DOUB N E 16 3SO C15 C16 SING N N 17 3SO C17 C16 SING N N 18 3SO C17 C18 SING N N 19 3SO C19 C18 DOUB Y N 20 3SO C19 N20 SING Y N 21 3SO C16 O27 DOUB N N 22 3SO C18 C22 SING Y N 23 3SO N20 C21 SING Y N 24 3SO C22 C21 DOUB Y N 25 3SO C22 C23 SING Y N 26 3SO C21 C26 SING Y N 27 3SO C23 C24 DOUB Y N 28 3SO C26 C25 DOUB Y N 29 3SO C24 C25 SING Y N 30 3SO O01 H1 SING N N 31 3SO C05 H2 SING N N 32 3SO C07 H3 SING N N 33 3SO C07 H4 SING N N 34 3SO O11 H5 SING N N 35 3SO O12 H6 SING N N 36 3SO C14 H7 SING N N 37 3SO C15 H8 SING N N 38 3SO C17 H9 SING N N 39 3SO C17 H10 SING N N 40 3SO C19 H11 SING N N 41 3SO N20 H12 SING N N 42 3SO C23 H13 SING N N 43 3SO C24 H14 SING N N 44 3SO C25 H15 SING N N 45 3SO C26 H16 SING N N 46 3SO C28 H17 SING N N 47 3SO C28 H18 SING N N 48 3SO C28 H19 SING N N 49 # 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 3SO SMILES ACDLabs 12.01 "O=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3c2ccccc2nc3)C" 3SO InChI InChI 1.03 "InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+" 3SO InChIKey InChI 1.03 UHCJSBYGRGJECF-VOTSOKGWSA-N 3SO SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(\C=C\C(=O)Cc2c[nH]c3ccccc23)c1O" 3SO SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c1O" 3SO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[nH]c3c2cccc3)O" 3SO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)Cc2c[nH]c3c2cccc3)O" # 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 3SO "SYSTEMATIC NAME" ACDLabs 12.01 "{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate" 3SO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[(E)-4-(1H-indol-3-yl)-3-oxidanylidene-but-1-enyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3SO "Create component" 2014-10-20 RCSB 3SO "Initial release" 2014-10-29 RCSB #