data_D9K # _chem_comp.id D9K _chem_comp.name "~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _chem_comp.pdbx_modified_date 2018-05-25 _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 240.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9K _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 6FGI _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 D9K O10 O1 O 0 1 N N N -41.584 39.801 -19.491 -2.906 0.682 1.516 O10 D9K 1 D9K C15 C1 C 0 1 Y N N -33.290 40.497 -21.869 4.464 1.046 0.481 C15 D9K 2 D9K C14 C2 C 0 1 Y N N -34.400 41.312 -22.016 3.301 1.782 0.608 C14 D9K 3 D9K C12 C3 C 0 1 N N N -39.183 39.342 -19.533 -1.519 -1.118 0.169 C12 D9K 4 D9K C01 C4 C 0 1 N N N -34.440 37.751 -19.695 3.304 -2.308 -0.477 C01 D9K 5 D9K C02 C5 C 0 1 Y N N -34.431 39.029 -20.526 3.290 -0.852 -0.090 C02 D9K 6 D9K C03 C6 C 0 1 Y N N -35.583 39.793 -20.628 2.079 -0.179 0.013 C03 D9K 7 D9K N04 N1 N 0 1 N N N -36.797 39.384 -19.949 0.876 -0.842 -0.239 N04 D9K 8 D9K C05 C7 C 0 1 N N S -38.087 39.691 -20.546 -0.395 -0.122 -0.127 C05 D9K 9 D9K C06 C8 C 0 1 N N N -38.231 38.827 -22.012 -0.679 0.610 -1.436 C06 D9K 10 D9K C07 C9 C 0 1 N N N -39.732 39.114 -22.773 -1.858 1.565 -1.272 C07 D9K 11 D9K C08 C10 C 0 1 N N N -40.881 39.484 -21.821 -3.156 0.771 -1.113 C08 D9K 12 D9K S09 S1 S 0 1 N N N -40.593 39.063 -20.279 -3.070 -0.206 0.419 S09 D9K 13 D9K O11 O2 O 0 1 N N N -40.709 37.602 -20.272 -4.148 -1.132 0.429 O11 D9K 14 D9K C13 C11 C 0 1 Y N N -35.580 40.956 -21.382 2.082 1.167 0.372 C13 D9K 15 D9K N16 N2 N 0 1 Y N N -33.326 39.398 -21.143 4.428 -0.227 0.139 N16 D9K 16 D9K H1 H1 H 0 1 N N N -32.369 40.770 -22.363 5.417 1.522 0.659 H1 D9K 17 D9K H2 H2 H 0 1 N N N -34.347 42.210 -22.614 3.342 2.824 0.889 H2 D9K 18 D9K H3 H3 H 0 1 N N N -38.885 38.441 -18.977 -1.630 -1.803 -0.671 H3 D9K 19 D9K H4 H4 H 0 1 N N N -39.306 40.181 -18.833 -1.278 -1.682 1.070 H4 D9K 20 D9K H5 H5 H 0 1 N N N -33.446 37.282 -19.731 3.370 -2.395 -1.562 H5 D9K 21 D9K H6 H6 H 0 1 N N N -34.693 37.994 -18.652 4.164 -2.798 -0.021 H6 D9K 22 D9K H7 H7 H 0 1 N N N -35.188 37.055 -20.101 2.388 -2.785 -0.130 H7 D9K 23 D9K H8 H8 H 0 1 N N N -36.753 38.390 -19.846 0.882 -1.780 -0.489 H8 D9K 24 D9K H9 H9 H 0 1 N N N -38.149 40.761 -20.792 -0.330 0.602 0.684 H9 D9K 25 D9K H10 H10 H 0 1 N N N -38.138 37.751 -21.802 0.204 1.177 -1.729 H10 D9K 26 D9K H11 H11 H 0 1 N N N -37.423 39.139 -22.690 -0.913 -0.119 -2.212 H11 D9K 27 D9K H12 H12 H 0 1 N N N -39.600 39.940 -23.487 -1.702 2.185 -0.389 H12 D9K 28 D9K H13 H13 H 0 1 N N N -40.019 38.202 -23.317 -1.930 2.204 -2.152 H13 D9K 29 D9K H14 H14 H 0 1 N N N -41.034 40.572 -21.864 -4.000 1.459 -1.059 H14 D9K 30 D9K H15 H15 H 0 1 N N N -41.794 38.972 -22.159 -3.282 0.103 -1.964 H15 D9K 31 D9K H16 H16 H 0 1 N N N -36.468 41.565 -21.472 1.158 1.717 0.465 H16 D9K 32 # 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 D9K C07 C06 SING N N 1 D9K C07 C08 SING N N 2 D9K C14 C15 DOUB Y N 3 D9K C14 C13 SING Y N 4 D9K C06 C05 SING N N 5 D9K C15 N16 SING Y N 6 D9K C08 S09 SING N N 7 D9K C13 C03 DOUB Y N 8 D9K N16 C02 DOUB Y N 9 D9K C03 C02 SING Y N 10 D9K C03 N04 SING N N 11 D9K C05 N04 SING N N 12 D9K C05 C12 SING N N 13 D9K C02 C01 SING N N 14 D9K S09 O11 DOUB N N 15 D9K S09 C12 SING N N 16 D9K S09 O10 DOUB N N 17 D9K C15 H1 SING N N 18 D9K C14 H2 SING N N 19 D9K C12 H3 SING N N 20 D9K C12 H4 SING N N 21 D9K C01 H5 SING N N 22 D9K C01 H6 SING N N 23 D9K C01 H7 SING N N 24 D9K N04 H8 SING N N 25 D9K C05 H9 SING N N 26 D9K C06 H10 SING N N 27 D9K C06 H11 SING N N 28 D9K C07 H12 SING N N 29 D9K C07 H13 SING N N 30 D9K C08 H14 SING N N 31 D9K C08 H15 SING N N 32 D9K C13 H16 SING N N 33 # 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 D9K InChI InChI 1.03 "InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1" D9K InChIKey InChI 1.03 UTGFIRRMSACIPX-JTQLQIEISA-N D9K SMILES_CANONICAL CACTVS 3.385 "Cc1ncccc1N[C@H]2CCC[S](=O)(=O)C2" D9K SMILES CACTVS 3.385 "Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2" D9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cccn1)N[C@H]2CCCS(=O)(=O)C2" D9K SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cccn1)NC2CCCS(=O)(=O)C2" # 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 D9K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D9K "Create component" 2018-01-11 EBI D9K "Initial release" 2018-05-30 RCSB #