data_6RZ # _chem_comp.id 6RZ _chem_comp.name "2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 2016-06-09 _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 228.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RZ _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 5L96 _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 6RZ C13 C1 C 0 1 Y N N -25.180 -7.331 0.738 4.013 -0.137 -0.911 C13 6RZ 1 6RZ C15 C2 C 0 1 Y N N -27.528 -7.953 0.516 1.989 1.112 -0.703 C15 6RZ 2 6RZ C01 C3 C 0 1 N N N -30.245 -11.298 0.576 -0.230 2.572 1.355 C01 6RZ 3 6RZ C05 C4 C 0 1 N N N -31.120 -7.786 -0.688 -4.214 -0.684 0.032 C05 6RZ 4 6RZ N08 N1 N 0 1 N N N -28.054 -10.394 0.481 0.276 0.250 0.776 N08 6RZ 5 6RZ C09 C5 C 0 1 Y N N -27.116 -9.303 0.561 1.539 0.143 0.190 C09 6RZ 6 6RZ C02 C6 C 0 1 N N R -29.372 -10.170 0.100 -0.587 1.389 0.453 C02 6RZ 7 6RZ C03 C7 C 0 1 N N N -29.460 -10.068 -1.439 -2.050 1.001 0.677 C03 6RZ 8 6RZ S04 S1 S 0 1 N N N -30.885 -9.045 -1.871 -2.474 -0.402 -0.392 S04 6RZ 9 6RZ O06 O1 O 0 1 N N N -30.724 -8.479 -3.227 -1.718 -1.531 0.021 O06 6RZ 10 6RZ O07 O2 O 0 1 N N N -32.111 -9.890 -2.024 -2.402 0.023 -1.746 O07 6RZ 11 6RZ C10 C8 C 0 1 Y N N -25.729 -9.564 0.698 2.364 -0.936 0.486 C10 6RZ 12 6RZ C11 C9 C 0 1 N N N -25.254 -11.007 0.763 1.892 -1.993 1.449 C11 6RZ 13 6RZ N12 N2 N 0 1 Y N N -24.834 -8.603 0.786 3.559 -1.038 -0.062 N12 6RZ 14 6RZ C14 C10 C 0 1 Y N N -26.532 -6.949 0.605 3.249 0.962 -1.258 C14 6RZ 15 6RZ H1 H1 H 0 1 N N N -24.416 -6.570 0.801 4.998 -0.256 -1.337 H1 6RZ 16 6RZ H2 H2 H 0 1 N N N -28.572 -7.693 0.417 1.372 1.962 -0.953 H2 6RZ 17 6RZ H3 H3 H 0 1 N N N -30.184 -11.372 1.672 0.812 2.849 1.196 H3 6RZ 18 6RZ H4 H4 H 0 1 N N N -31.287 -11.106 0.279 -0.872 3.420 1.115 H4 6RZ 19 6RZ H5 H5 H 0 1 N N N -29.903 -12.241 0.125 -0.375 2.290 2.398 H5 6RZ 20 6RZ H6 H6 H 0 1 N N N -31.237 -8.236 0.309 -4.793 0.213 -0.189 H6 6RZ 21 6RZ H7 H7 H 0 1 N N N -30.248 -7.116 -0.688 -4.600 -1.519 -0.553 H7 6RZ 22 6RZ H8 H8 H 0 1 N N N -32.024 -7.212 -0.939 -4.296 -0.916 1.094 H8 6RZ 23 6RZ H9 H9 H 0 1 N N N -28.086 -10.810 1.390 -0.030 -0.429 1.397 H9 6RZ 24 6RZ H10 H10 H 0 1 N N N -29.742 -9.228 0.531 -0.442 1.671 -0.590 H10 6RZ 25 6RZ H11 H11 H 0 1 N N N -29.581 -11.073 -1.870 -2.195 0.719 1.720 H11 6RZ 26 6RZ H12 H12 H 0 1 N N N -28.541 -9.608 -1.833 -2.692 1.848 0.437 H12 6RZ 27 6RZ H13 H13 H 0 1 N N N -24.161 -11.029 0.882 1.368 -2.776 0.902 H13 6RZ 28 6RZ H14 H14 H 0 1 N N N -25.726 -11.510 1.620 2.751 -2.424 1.965 H14 6RZ 29 6RZ H15 H15 H 0 1 N N N -25.532 -11.527 -0.166 1.217 -1.546 2.179 H15 6RZ 30 6RZ H16 H16 H 0 1 N N N -26.804 -5.904 0.571 3.631 1.695 -1.954 H16 6RZ 31 # 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 6RZ O06 S04 DOUB N N 1 6RZ O07 S04 DOUB N N 2 6RZ S04 C03 SING N N 3 6RZ S04 C05 SING N N 4 6RZ C03 C02 SING N N 5 6RZ C02 N08 SING N N 6 6RZ C02 C01 SING N N 7 6RZ N08 C09 SING N N 8 6RZ C15 C09 DOUB Y N 9 6RZ C15 C14 SING Y N 10 6RZ C09 C10 SING Y N 11 6RZ C14 C13 DOUB Y N 12 6RZ C10 C11 SING N N 13 6RZ C10 N12 DOUB Y N 14 6RZ C13 N12 SING Y N 15 6RZ C13 H1 SING N N 16 6RZ C15 H2 SING N N 17 6RZ C01 H3 SING N N 18 6RZ C01 H4 SING N N 19 6RZ C01 H5 SING N N 20 6RZ C05 H6 SING N N 21 6RZ C05 H7 SING N N 22 6RZ C05 H8 SING N N 23 6RZ N08 H9 SING N N 24 6RZ C02 H10 SING N N 25 6RZ C03 H11 SING N N 26 6RZ C03 H12 SING N N 27 6RZ C11 H13 SING N N 28 6RZ C11 H14 SING N N 29 6RZ C11 H15 SING N N 30 6RZ C14 H16 SING N N 31 # 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 6RZ InChI InChI 1.03 "InChI=1S/C10H16N2O2S/c1-8(7-15(3,13)14)12-10-5-4-6-11-9(10)2/h4-6,8,12H,7H2,1-3H3/t8-/m1/s1" 6RZ InChIKey InChI 1.03 HXYSCWJADZACTE-MRVPVSSYSA-N 6RZ SMILES_CANONICAL CACTVS 3.385 "C[C@H](C[S](C)(=O)=O)Nc1cccnc1C" 6RZ SMILES CACTVS 3.385 "C[CH](C[S](C)(=O)=O)Nc1cccnc1C" 6RZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)N[C@H](C)CS(=O)(=O)C" 6RZ SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)NC(C)CS(=O)(=O)C" # 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 6RZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]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 6RZ "Create component" 2016-06-09 EBI 6RZ "Initial release" 2016-10-26 RCSB #