data_D4G # _chem_comp.id D4G _chem_comp.name ;4,4'-DIPYRIDYL DISULFIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 220.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FDY _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 D4G C3 C3 C 0 1 Y N N 69.116 75.744 102.011 -2.872 0.003 1.002 C3 D4G 1 D4G C2 C2 C 0 1 Y N N 70.313 76.449 102.287 -3.695 1.009 0.544 C2 D4G 2 D4G N_1 N_1 N 0 1 Y N N 70.502 76.994 103.529 -3.445 1.622 -0.598 N_1 D4G 3 D4G C1 C1 C 0 1 Y N N 69.610 76.916 104.562 -2.406 1.305 -1.349 C1 D4G 4 D4G C5 C5 C 0 1 Y N N 68.370 76.216 104.355 -1.531 0.314 -0.962 C5 D4G 5 D4G C4 C4 C 0 1 Y N N 68.151 75.638 103.063 -1.761 -0.364 0.238 C4 D4G 6 D4G S_1 S_1 S 0 1 N N N 66.658 74.790 102.757 -0.676 -1.643 0.777 S_1 D4G 7 D4G S_2 S_2 S 0 1 N N N 66.421 74.977 100.712 0.676 -1.643 -0.777 S_2 D4G 8 D4G C6 C6 C 0 1 Y N N 65.680 76.522 100.362 1.761 -0.364 -0.238 C6 D4G 9 D4G C7 C7 C 0 1 Y N N 66.119 77.733 101.014 1.531 0.314 0.962 C7 D4G 10 D4G C8 C8 C 0 1 Y N N 65.457 78.942 100.671 2.406 1.305 1.349 C8 D4G 11 D4G N_2 N_2 N 0 1 Y N N 64.448 78.902 99.752 3.445 1.622 0.598 N_2 D4G 12 D4G C9 C9 C 0 1 Y N N 64.002 77.774 99.108 3.695 1.009 -0.544 C9 D4G 13 D4G C10 C10 C 0 1 Y N N 64.615 76.531 99.400 2.872 0.003 -1.002 C10 D4G 14 D4G H3 H3 H 0 1 N N N 68.938 75.302 101.042 -3.083 -0.494 1.937 H3 D4G 15 D4G H2 H2 H 0 1 N N N 71.070 76.556 101.524 -4.557 1.300 1.128 H2 D4G 16 D4G H1 H1 H 0 1 N N N 69.832 77.371 105.516 -2.239 1.831 -2.277 H1 D4G 17 D4G H5 H5 H 0 1 N N N 67.635 76.130 105.141 -0.683 0.060 -1.580 H5 D4G 18 D4G H7 H7 H 0 1 N N N 66.922 77.720 101.736 0.683 0.060 1.580 H7 D4G 19 D4G H8 H8 H 0 1 N N N 65.747 79.876 101.129 2.239 1.831 2.277 H8 D4G 20 D4G H9 H9 H 0 1 N N N 63.197 77.834 98.391 4.557 1.300 -1.128 H9 D4G 21 D4G H10 H10 H 0 1 N N N 64.292 75.621 98.915 3.083 -0.494 -1.937 H10 D4G 22 # 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 D4G C3 C2 SING Y N 1 D4G C3 C4 DOUB Y N 2 D4G C3 H3 SING N N 3 D4G C2 N_1 DOUB Y N 4 D4G C2 H2 SING N N 5 D4G N_1 C1 SING Y N 6 D4G C1 C5 DOUB Y N 7 D4G C1 H1 SING N N 8 D4G C5 C4 SING Y N 9 D4G C5 H5 SING N N 10 D4G C4 S_1 SING N N 11 D4G S_1 S_2 SING N N 12 D4G S_2 C6 SING N N 13 D4G C6 C7 SING Y N 14 D4G C6 C10 DOUB Y N 15 D4G C7 C8 DOUB Y N 16 D4G C7 H7 SING N N 17 D4G C8 N_2 SING Y N 18 D4G C8 H8 SING N N 19 D4G N_2 C9 DOUB Y N 20 D4G C9 C10 SING Y N 21 D4G C9 H9 SING N N 22 D4G C10 H10 SING N N 23 # 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 D4G SMILES ACDLabs 10.04 "S(Sc1ccncc1)c2ccncc2" D4G SMILES_CANONICAL CACTVS 3.341 "S(Sc1ccncc1)c2ccncc2" D4G SMILES CACTVS 3.341 "S(Sc1ccncc1)c2ccncc2" D4G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1SSc2ccncc2 D4G SMILES "OpenEye OEToolkits" 1.5.0 c1cnccc1SSc2ccncc2 D4G InChI InChI 1.03 "InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H" D4G InChIKey InChI 1.03 UHBAPGWWRFVTFS-UHFFFAOYSA-N # 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 D4G "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-disulfanediyldipyridine" D4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-pyridin-4-yldisulfanylpyridine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D4G "Create component" 2005-12-15 RCSB D4G "Modify descriptor" 2011-06-04 RCSB #