data_GWS # _chem_comp.id GWS _chem_comp.name "2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2018-07-13 _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 218.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWS _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 5QIF _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 GWS N1 N1 N 0 1 Y N N 8.746 40.568 -4.801 4.753 0.210 0.740 N1 GWS 1 GWS C4 C1 C 0 1 N N N 16.845 40.546 -0.650 -3.592 -1.547 0.669 C4 GWS 2 GWS C5 C2 C 0 1 N N N 17.381 41.800 -0.017 -4.889 -0.754 0.500 C5 GWS 3 GWS C6 C3 C 0 1 N N N 16.444 42.966 0.104 -4.769 0.168 -0.715 C6 GWS 4 GWS C7 C4 C 0 1 N N N 15.432 43.166 -0.995 -3.603 1.136 -0.507 C7 GWS 5 GWS C8 C5 C 0 1 Y N N 10.602 41.625 -3.663 2.530 0.487 0.021 C8 GWS 6 GWS C10 C6 C 0 1 Y N N 8.369 42.253 -3.094 3.881 -1.269 -0.865 C10 GWS 7 GWS O O1 O 0 1 N N N 12.297 43.633 -2.334 0.144 -0.668 -0.209 O GWS 8 GWS C C7 C 0 1 N N N 12.743 42.603 -2.863 0.154 0.539 -0.086 C GWS 9 GWS N N2 N 0 1 N N N 11.981 41.639 -3.519 1.321 1.189 0.090 N GWS 10 GWS C12 C8 C 0 1 Y N N 10.065 40.735 -4.611 3.613 0.869 0.802 C12 GWS 11 GWS C11 C9 C 0 1 Y N N 7.913 41.325 -4.048 4.912 -0.828 -0.057 C11 GWS 12 GWS C9 C10 C 0 1 Y N N 9.740 42.407 -2.890 2.665 -0.606 -0.832 C9 GWS 13 GWS C1 C11 C 0 1 N N N 14.196 42.275 -2.894 -1.139 1.312 -0.130 C1 GWS 14 GWS C2 C12 C 0 1 N N N 14.767 41.929 -1.520 -2.305 0.343 -0.338 C2 GWS 15 GWS C3 C13 C 0 1 N N N 15.662 40.675 -1.610 -2.426 -0.579 0.877 C3 GWS 16 GWS H1 H1 H 0 1 N N N 16.533 39.876 0.165 -3.678 -2.204 1.535 H1 GWS 17 GWS H2 H2 H 0 1 N N N 17.671 40.083 -1.210 -3.412 -2.145 -0.225 H2 GWS 18 GWS H3 H3 H 0 1 N N N 17.717 41.540 0.998 -5.720 -1.444 0.351 H3 GWS 19 GWS H4 H4 H 0 1 N N N 18.243 42.130 -0.616 -5.069 -0.156 1.393 H4 GWS 20 GWS H5 H5 H 0 1 N N N 17.058 43.877 0.156 -4.589 -0.430 -1.609 H5 GWS 21 GWS H6 H6 H 0 1 N N N 15.888 42.845 1.045 -5.693 0.733 -0.836 H6 GWS 22 GWS H7 H7 H 0 1 N N N 15.944 43.654 -1.837 -3.517 1.793 -1.373 H7 GWS 23 GWS H8 H8 H 0 1 N N N 14.645 43.831 -0.609 -3.782 1.734 0.386 H8 GWS 24 GWS H9 H9 H 0 1 N N N 7.664 42.841 -2.525 4.021 -2.120 -1.515 H9 GWS 25 GWS H10 H10 H 0 1 N N N 12.481 40.877 -3.929 1.324 2.143 0.265 H10 GWS 26 GWS H11 H11 H 0 1 N N N 10.748 40.157 -5.216 3.520 1.715 1.466 H11 GWS 27 GWS H12 H12 H 0 1 N N N 6.848 41.211 -4.186 5.862 -1.342 -0.079 H12 GWS 28 GWS H13 H13 H 0 1 N N N 10.122 43.106 -2.160 1.841 -0.929 -1.452 H13 GWS 29 GWS H14 H14 H 0 1 N N N 14.345 41.413 -3.561 -1.275 1.847 0.810 H14 GWS 30 GWS H15 H15 H 0 1 N N N 14.742 43.144 -3.290 -1.108 2.025 -0.953 H15 GWS 31 GWS H16 H16 H 0 1 N N N 13.923 41.687 -0.857 -2.126 -0.255 -1.232 H16 GWS 32 GWS H17 H17 H 0 1 N N N 15.014 39.802 -1.444 -2.605 0.019 1.770 H17 GWS 33 GWS H18 H18 H 0 1 N N N 16.069 40.640 -2.631 -1.501 -1.143 0.997 H18 GWS 34 # 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 GWS N1 C12 DOUB Y N 1 GWS N1 C11 SING Y N 2 GWS C12 C8 SING Y N 3 GWS C11 C10 DOUB Y N 4 GWS C8 N SING N N 5 GWS C8 C9 DOUB Y N 6 GWS N C SING N N 7 GWS C10 C9 SING Y N 8 GWS C1 C SING N N 9 GWS C1 C2 SING N N 10 GWS C O DOUB N N 11 GWS C3 C2 SING N N 12 GWS C3 C4 SING N N 13 GWS C2 C7 SING N N 14 GWS C7 C6 SING N N 15 GWS C4 C5 SING N N 16 GWS C5 C6 SING N N 17 GWS C4 H1 SING N N 18 GWS C4 H2 SING N N 19 GWS C5 H3 SING N N 20 GWS C5 H4 SING N N 21 GWS C6 H5 SING N N 22 GWS C6 H6 SING N N 23 GWS C7 H7 SING N N 24 GWS C7 H8 SING N N 25 GWS C10 H9 SING N N 26 GWS N H10 SING N N 27 GWS C12 H11 SING N N 28 GWS C11 H12 SING N N 29 GWS C9 H13 SING N N 30 GWS C1 H14 SING N N 31 GWS C1 H15 SING N N 32 GWS C2 H16 SING N N 33 GWS C3 H17 SING N N 34 GWS C3 H18 SING N N 35 # 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 GWS InChI InChI 1.03 "InChI=1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)" GWS InChIKey InChI 1.03 SIURWXONEBYXJD-UHFFFAOYSA-N GWS SMILES_CANONICAL CACTVS 3.385 "O=C(CC1CCCCC1)Nc2cccnc2" GWS SMILES CACTVS 3.385 "O=C(CC1CCCCC1)Nc2cccnc2" GWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)NC(=O)CC2CCCCC2" GWS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)NC(=O)CC2CCCCC2" # 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 GWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GWS "Create component" 2018-06-01 RCSB GWS "Initial release" 2018-07-18 RCSB #