data_6RR # _chem_comp.id 6RR _chem_comp.name "~{N}-[(3~{R})-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 2016-06-08 _chem_comp.pdbx_modified_date 2016-10-21 _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 6RR _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 5L8T _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 6RR O10 O1 O 0 1 N N N -30.700 -7.852 -1.039 -2.901 0.686 -1.515 O10 6RR 1 6RR C15 C1 C 0 1 Y N N -24.599 -7.251 0.692 4.463 1.046 -0.486 C15 6RR 2 6RR C14 C2 C 0 1 Y N N -25.966 -6.835 0.671 3.300 1.783 -0.604 C14 6RR 3 6RR C12 C3 C 0 1 N N N -28.955 -9.710 -1.273 -1.518 -1.119 -0.172 C12 6RR 4 6RR C01 C4 C 0 1 N N N -24.759 -11.009 0.748 3.304 -2.307 0.478 C01 6RR 5 6RR C02 C5 C 0 1 Y N N -25.195 -9.496 0.715 3.290 -0.850 0.095 C02 6RR 6 6RR C03 C6 C 0 1 Y N N -26.598 -9.189 0.694 2.079 -0.178 -0.008 C03 6RR 7 6RR N04 N1 N 0 1 N N N -27.608 -10.268 0.686 0.876 -0.842 0.241 N04 6RR 8 6RR C05 C7 C 0 1 N N R -28.953 -9.919 0.230 -0.396 -0.123 0.128 C05 6RR 9 6RR C06 C8 C 0 1 N N N -30.047 -11.025 0.709 -0.682 0.606 1.438 C06 6RR 10 6RR C07 C9 C 0 1 N N N -31.375 -11.212 -0.221 -1.861 1.561 1.275 C07 6RR 11 6RR C08 C10 C 0 1 N N N -31.706 -10.149 -1.278 -3.159 0.767 1.112 C08 6RR 12 6RR S09 S1 S 0 1 N N N -30.467 -9.099 -1.722 -3.068 -0.205 -0.421 S09 6RR 13 6RR O11 O2 O 0 1 N N N -30.471 -8.899 -3.137 -4.145 -1.132 -0.436 O11 6RR 14 6RR C13 C11 C 0 1 Y N N -26.978 -7.811 0.670 2.082 1.169 -0.363 C13 6RR 15 6RR N16 N2 N 0 1 Y N N -24.282 -8.560 0.712 4.427 -0.228 -0.148 N16 6RR 16 6RR H1 H1 H 0 1 N N N -23.814 -6.510 0.692 5.415 1.518 -0.677 H1 6RR 17 6RR H2 H2 H 0 1 N N N -26.218 -5.785 0.656 3.340 2.826 -0.881 H2 6RR 18 6RR H3 H3 H 0 1 N N N -28.775 -10.668 -1.782 -1.276 -1.679 -1.076 H3 6RR 19 6RR H4 H4 H 0 1 N N N -28.167 -8.994 -1.550 -1.629 -1.807 0.665 H4 6RR 20 6RR H5 H5 H 0 1 N N N -23.661 -11.074 0.765 3.247 -2.920 -0.422 H5 6RR 21 6RR H6 H6 H 0 1 N N N -25.169 -11.489 1.649 4.226 -2.534 1.013 H6 6RR 22 6RR H7 H7 H 0 1 N N N -25.143 -11.521 -0.147 2.449 -2.523 1.119 H7 6RR 23 6RR H8 H8 H 0 1 N N N -27.687 -10.613 1.621 0.882 -1.781 0.487 H8 6RR 24 6RR H9 H9 H 0 1 N N N -29.244 -8.968 0.701 -0.330 0.604 -0.681 H9 6RR 25 6RR H10 H10 H 0 1 N N N -30.386 -10.741 1.716 -0.916 -0.125 2.212 H10 6RR 26 6RR H11 H11 H 0 1 N N N -32.238 -11.268 0.459 -1.935 2.197 2.157 H11 6RR 27 6RR H12 H12 H 0 1 N N N -32.534 -9.539 -0.887 -3.286 0.096 1.962 H12 6RR 28 6RR H13 H13 H 0 1 N N N -32.036 -10.675 -2.186 -4.003 1.454 1.060 H13 6RR 29 6RR H14 H14 H 0 1 N N N -28.020 -7.526 0.652 1.158 1.721 -0.448 H14 6RR 30 6RR H15 H15 H 0 1 N N N -29.536 -11.998 0.755 0.200 1.173 1.734 H15 6RR 31 6RR H16 H16 H 0 1 N N N -31.263 -12.169 -0.752 -1.705 2.182 0.393 H16 6RR 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 6RR O11 S09 DOUB N N 1 6RR S09 C08 SING N N 2 6RR S09 C12 SING N N 3 6RR S09 O10 DOUB N N 4 6RR C08 C07 SING N N 5 6RR C12 C05 SING N N 6 6RR C07 C06 SING N N 7 6RR C05 N04 SING N N 8 6RR C05 C06 SING N N 9 6RR C13 C14 DOUB Y N 10 6RR C13 C03 SING Y N 11 6RR C14 C15 SING Y N 12 6RR N04 C03 SING N N 13 6RR C15 N16 DOUB Y N 14 6RR C03 C02 DOUB Y N 15 6RR N16 C02 SING Y N 16 6RR C02 C01 SING N N 17 6RR C15 H1 SING N N 18 6RR C14 H2 SING N N 19 6RR C12 H3 SING N N 20 6RR C12 H4 SING N N 21 6RR C01 H5 SING N N 22 6RR C01 H6 SING N N 23 6RR C01 H7 SING N N 24 6RR N04 H8 SING N N 25 6RR C05 H9 SING N N 26 6RR C06 H10 SING N N 27 6RR C07 H11 SING N N 28 6RR C08 H12 SING N N 29 6RR C08 H13 SING N N 30 6RR C13 H14 SING N N 31 6RR C06 H15 SING N N 32 6RR C07 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 6RR 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-/m1/s1" 6RR InChIKey InChI 1.03 UTGFIRRMSACIPX-SNVBAGLBSA-N 6RR SMILES_CANONICAL CACTVS 3.385 "Cc1ncccc1N[C@@H]2CCC[S](=O)(=O)C2" 6RR SMILES CACTVS 3.385 "Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2" 6RR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)N[C@@H]2CCCS(=O)(=O)C2" 6RR SMILES "OpenEye OEToolkits" 2.0.5 "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 6RR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[(3~{R})-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 6RR "Create component" 2016-06-08 EBI 6RR "Initial release" 2016-10-26 RCSB #