data_6RW # _chem_comp.id 6RW _chem_comp.name "2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 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 254.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RW _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 5L97 _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 6RW C10 C1 C 0 1 N N N -30.430 -10.235 1.603 -1.569 -2.598 0.227 C10 6RW 1 6RW C11 C2 C 0 1 N N N -31.504 -11.069 1.599 -3.058 -2.239 0.045 C11 6RW 2 6RW C12 C3 C 0 1 N N N -31.326 -11.959 0.286 -3.047 -0.723 -0.273 C12 6RW 3 6RW C13 C4 C 0 1 N N S -30.727 -10.846 -0.745 -1.921 -0.189 0.646 C13 6RW 4 6RW C01 C5 C 0 1 N N N -25.649 -11.084 0.873 2.094 -0.363 -2.402 C01 6RW 5 6RW C02 C6 C 0 1 Y N N -26.199 -9.685 0.705 2.417 -0.255 -0.934 C02 6RW 6 6RW C03 C7 C 0 1 Y N N -27.519 -9.453 0.305 1.445 -0.563 0.008 C03 6RW 7 6RW C04 C8 C 0 1 Y N N -27.963 -8.137 0.172 1.759 -0.458 1.362 C04 6RW 8 6RW C05 C9 C 0 1 Y N N -27.081 -7.101 0.440 3.035 -0.048 1.711 C05 6RW 9 6RW C06 C10 C 0 1 Y N N -25.783 -7.381 0.824 3.948 0.241 0.714 C06 6RW 10 6RW N07 N1 N 0 1 Y N N -25.370 -8.656 0.951 3.622 0.126 -0.558 N07 6RW 11 6RW N08 N2 N 0 1 N N N -28.458 -10.505 0.030 0.171 -0.972 -0.394 N08 6RW 12 6RW C09 C11 C 0 1 N N R -29.813 -10.137 0.018 -0.846 -1.295 0.609 C09 6RW 13 6RW S14 S1 S 0 1 N N N -30.289 -11.565 -2.404 -1.254 1.367 -0.005 S14 6RW 14 6RW O15 O1 O 0 1 N N N -30.731 -10.711 -3.473 -0.209 1.806 0.852 O15 6RW 15 6RW O16 O2 O 0 1 N N N -31.091 -12.733 -2.649 -0.991 1.202 -1.391 O16 6RW 16 6RW C17 C12 C 0 1 N N N -28.574 -11.940 -2.600 -2.667 2.489 0.185 C17 6RW 17 6RW H1 H1 H 0 1 N N N -30.738 -9.235 1.943 -1.457 -3.334 1.023 H1 6RW 18 6RW H2 H2 H 0 1 N N N -29.657 -10.630 2.278 -1.163 -2.991 -0.705 H2 6RW 19 6RW H4 H4 H 0 1 N N N -31.506 -11.702 2.499 -3.487 -2.800 -0.785 H4 6RW 20 6RW H5 H5 H 0 1 N N N -32.441 -10.494 1.553 -3.612 -2.432 0.964 H5 6RW 21 6RW H6 H6 H 0 1 N N N -30.618 -12.786 0.448 -2.804 -0.550 -1.321 H6 6RW 22 6RW H7 H7 H 0 1 N N N -32.287 -12.363 -0.065 -4.004 -0.268 -0.017 H7 6RW 23 6RW H8 H8 H 0 1 N N N -31.571 -10.178 -0.973 -2.291 -0.051 1.662 H8 6RW 24 6RW H9 H9 H 0 1 N N N -24.597 -11.029 1.188 1.702 0.589 -2.760 H9 6RW 25 6RW H10 H10 H 0 1 N N N -26.233 -11.618 1.637 2.998 -0.615 -2.956 H10 6RW 26 6RW H11 H11 H 0 1 N N N -25.718 -11.622 -0.084 1.347 -1.143 -2.553 H11 6RW 27 6RW H12 H12 H 0 1 N N N -28.977 -7.929 -0.135 1.025 -0.690 2.119 H12 6RW 28 6RW H13 H13 H 0 1 N N N -27.408 -6.076 0.349 3.313 0.045 2.751 H13 6RW 29 6RW H14 H14 H 0 1 N N N -25.096 -6.572 1.023 4.944 0.562 0.981 H14 6RW 30 6RW H15 H15 H 0 1 N N N -28.237 -10.885 -0.868 -0.039 -1.042 -1.339 H15 6RW 31 6RW H16 H16 H 0 1 N N N -29.881 -9.072 -0.250 -0.383 -1.398 1.591 H16 6RW 32 6RW H18 H18 H 0 1 N N N -28.402 -12.358 -3.603 -2.943 2.550 1.238 H18 6RW 33 6RW H19 H19 H 0 1 N N N -27.982 -11.021 -2.480 -2.395 3.481 -0.177 H19 6RW 34 6RW H20 H20 H 0 1 N N N -28.270 -12.674 -1.839 -3.511 2.111 -0.391 H20 6RW 35 # 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 6RW C10 C11 SING N N 1 6RW C11 C12 SING N N 2 6RW C12 C13 SING N N 3 6RW C13 C09 SING N N 4 6RW C13 S14 SING N N 5 6RW C01 C02 SING N N 6 6RW C02 C03 DOUB Y N 7 6RW C02 N07 SING Y N 8 6RW C03 C04 SING Y N 9 6RW C03 N08 SING N N 10 6RW C04 C05 DOUB Y N 11 6RW C05 C06 SING Y N 12 6RW C06 N07 DOUB Y N 13 6RW N08 C09 SING N N 14 6RW S14 O15 DOUB N N 15 6RW S14 O16 DOUB N N 16 6RW S14 C17 SING N N 17 6RW C10 H1 SING N N 18 6RW C10 H2 SING N N 19 6RW C11 H4 SING N N 20 6RW C11 H5 SING N N 21 6RW C12 H6 SING N N 22 6RW C12 H7 SING N N 23 6RW C13 H8 SING N N 24 6RW C01 H9 SING N N 25 6RW C01 H10 SING N N 26 6RW C01 H11 SING N N 27 6RW C04 H12 SING N N 28 6RW C05 H13 SING N N 29 6RW C06 H14 SING N N 30 6RW N08 H15 SING N N 31 6RW C09 H16 SING N N 32 6RW C17 H18 SING N N 33 6RW C17 H19 SING N N 34 6RW C17 H20 SING N N 35 6RW C10 C09 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 6RW InChI InChI 1.03 "InChI=1S/C12H18N2O2S/c1-9-10(6-4-8-13-9)14-11-5-3-7-12(11)17(2,15)16/h4,6,8,11-12,14H,3,5,7H2,1-2H3/t11-,12+/m1/s1" 6RW InChIKey InChI 1.03 BFFKQDIRHHTNOE-NEPJUHHUSA-N 6RW SMILES_CANONICAL CACTVS 3.385 "Cc1ncccc1N[C@@H]2CCC[C@@H]2[S](C)(=O)=O" 6RW SMILES CACTVS 3.385 "Cc1ncccc1N[CH]2CCC[CH]2[S](C)(=O)=O" 6RW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)NC2CCC[C@@H]2S(=O)(=O)C" 6RW SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(cccn1)NC2CCCC2S(=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 6RW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]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 6RW "Create component" 2016-06-09 EBI 6RW "Other modification" 2016-06-13 EBI 6RW "Initial release" 2016-10-26 RCSB #