data_LD5 # _chem_comp.id LD5 _chem_comp.name "4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-05 _chem_comp.pdbx_modified_date 2020-06-12 _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 316.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LD5 _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 6SGD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LD5 C15 C1 C 0 1 Y N N 25.948 -8.910 22.029 -2.852 -1.472 0.602 C15 LD5 1 LD5 C18 C2 C 0 1 Y N N 24.680 -6.235 17.626 4.129 -0.582 -0.044 C18 LD5 2 LD5 C19 C3 C 0 1 N N N 25.125 -7.415 16.770 5.494 -1.134 -0.141 C19 LD5 3 LD5 C27 C4 C 0 1 Y N N 23.962 -5.108 17.134 3.922 0.798 0.056 C27 LD5 4 LD5 N28 N1 N 0 1 Y N N 23.541 -4.677 15.912 4.736 1.909 0.096 N28 LD5 5 LD5 C20 C5 C 0 1 N N N 26.021 -7.479 15.808 5.674 -2.445 -0.241 C20 LD5 6 LD5 C01 C6 C 0 1 Y N N 22.939 -3.506 16.076 3.931 2.991 0.200 C01 LD5 7 LD5 C03 C7 C 0 1 Y N N 23.591 -4.145 18.038 2.602 1.279 0.141 C03 LD5 8 LD5 C05 C8 C 0 1 Y N N 24.516 -5.379 19.777 1.837 -0.896 0.028 C05 LD5 9 LD5 C07 C9 C 0 1 Y N N 25.400 -6.587 21.860 -0.543 -1.282 -0.020 C07 LD5 10 LD5 C08 C10 C 0 1 Y N N 26.034 -6.347 23.066 -0.826 -0.105 -0.701 C08 LD5 11 LD5 C09 C11 C 0 1 Y N N 26.629 -7.386 23.757 -2.119 0.380 -0.732 C09 LD5 12 LD5 C10 C12 C 0 1 Y N N 26.591 -8.663 23.236 -3.129 -0.300 -0.076 C10 LD5 13 LD5 C16 C13 C 0 1 Y N N 25.347 -7.869 21.344 -1.562 -1.965 0.633 C16 LD5 14 LD5 N02 N2 N 0 1 Y N N 22.952 -3.163 17.361 2.681 2.620 0.226 N02 LD5 15 LD5 N04 N3 N 0 1 Y N N 23.880 -4.309 19.351 1.597 0.401 0.123 N04 LD5 16 LD5 N06 N4 N 0 1 N N N 24.779 -5.454 21.200 0.764 -1.775 0.013 N06 LD5 17 LD5 N12 N5 N 0 1 N N N 27.066 -11.455 23.237 -4.940 1.335 1.199 N12 LD5 18 LD5 N17 N6 N 0 1 Y N N 24.913 -6.332 18.936 3.066 -1.387 -0.054 N17 LD5 19 LD5 O13 O1 O 0 1 N N N 26.805 -10.173 25.479 -4.869 1.152 -1.262 O13 LD5 20 LD5 O14 O2 O 0 1 N N N 28.789 -9.801 24.375 -5.633 -0.779 0.129 O14 LD5 21 LD5 S11 S1 S 0 1 N N N 27.368 -10.040 24.127 -4.775 0.329 -0.107 S11 LD5 22 LD5 H151 H1 H 0 0 N N N 25.918 -9.912 21.627 -3.643 -2.000 1.113 H151 LD5 23 LD5 H191 H2 H 0 0 N N N 24.625 -8.347 16.988 6.347 -0.472 -0.132 H191 LD5 24 LD5 H1 H3 H 0 1 N N N 23.664 -5.158 15.044 5.705 1.914 0.058 H1 LD5 25 LD5 H2 H4 H 0 1 N N N 26.207 -8.416 15.304 4.821 -3.108 -0.251 H2 LD5 26 LD5 H201 H5 H 0 0 N N N 26.571 -6.594 15.522 6.673 -2.850 -0.313 H201 LD5 27 LD5 H011 H6 H 0 0 N N N 22.502 -2.918 15.282 4.274 4.014 0.255 H011 LD5 28 LD5 H081 H7 H 0 0 N N N 26.064 -5.345 23.469 -0.036 0.429 -1.209 H081 LD5 29 LD5 H091 H8 H 0 0 N N N 27.121 -7.199 24.700 -2.339 1.295 -1.261 H091 LD5 30 LD5 H161 H9 H 0 0 N N N 24.838 -8.057 20.410 -1.345 -2.880 1.163 H161 LD5 31 LD5 H061 H11 H 0 0 N N N 24.515 -4.672 21.765 0.921 -2.733 0.026 H061 LD5 32 LD5 H122 H12 H 0 0 N N N 27.482 -12.237 23.702 -5.549 2.089 1.156 H122 LD5 33 LD5 H121 H13 H 0 0 N N N 26.079 -11.598 23.163 -4.428 1.170 2.006 H121 LD5 34 # # 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 LD5 C20 C19 DOUB N N 1 LD5 N28 C01 SING Y N 2 LD5 N28 C27 SING Y N 3 LD5 C01 N02 DOUB Y N 4 LD5 C19 C18 SING N N 5 LD5 C27 C18 DOUB Y N 6 LD5 C27 C03 SING Y N 7 LD5 N02 C03 SING Y N 8 LD5 C18 N17 SING Y N 9 LD5 C03 N04 DOUB Y N 10 LD5 N17 C05 DOUB Y N 11 LD5 N04 C05 SING Y N 12 LD5 C05 N06 SING N N 13 LD5 N06 C07 SING N N 14 LD5 C16 C07 DOUB Y N 15 LD5 C16 C15 SING Y N 16 LD5 C07 C08 SING Y N 17 LD5 C15 C10 DOUB Y N 18 LD5 C08 C09 DOUB Y N 19 LD5 C10 C09 SING Y N 20 LD5 C10 S11 SING N N 21 LD5 N12 S11 SING N N 22 LD5 S11 O14 DOUB N N 23 LD5 S11 O13 DOUB N N 24 LD5 C15 H151 SING N N 25 LD5 C19 H191 SING N N 26 LD5 N28 H1 SING N N 27 LD5 C20 H2 SING N N 28 LD5 C20 H201 SING N N 29 LD5 C01 H011 SING N N 30 LD5 C08 H081 SING N N 31 LD5 C09 H091 SING N N 32 LD5 C16 H161 SING N N 33 LD5 N06 H061 SING N N 34 LD5 N12 H122 SING N N 35 LD5 N12 H121 SING N N 36 # # 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 LD5 InChI InChI 1.03 "InChI=1S/C13H12N6O2S/c1-2-10-11-12(16-7-15-11)19-13(18-10)17-8-3-5-9(6-4-8)22(14,20)21/h2-7H,1H2,(H2,14,20,21)(H2,15,16,17,18,19)" LD5 InChIKey InChI 1.03 KGGMBTYAIOMGPI-UHFFFAOYSA-N LD5 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1" LD5 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(Nc2nc(C=C)c3[nH]cnc3n2)cc1" LD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N" LD5 SMILES "OpenEye OEToolkits" 2.0.7 "C=Cc1c2c(nc[nH]2)nc(n1)Nc3ccc(cc3)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id LD5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LD5 "Create component" 2019-08-05 PDBE LD5 "Initial release" 2020-06-17 RCSB ##