data_5GL # _chem_comp.id 5GL _chem_comp.name "4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2016-09-23 _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 252.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5GL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5DR3 _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 5GL C4 C1 C 0 1 N N N -10.451 2.573 0.654 -0.009 -1.293 0.020 C4 5GL 1 5GL C5 C2 C 0 1 N N N -10.827 3.938 0.799 -1.001 -0.289 0.079 C5 5GL 2 5GL C6 C3 C 0 1 N N N -12.312 3.440 2.525 0.617 1.326 -0.246 C6 5GL 3 5GL N1 N1 N 0 1 N N N -11.710 4.322 1.682 -0.655 0.985 -0.056 N1 5GL 4 5GL C10 C4 C 0 1 N N N -9.493 1.895 -0.290 -0.120 -2.797 0.134 C10 5GL 5 5GL C11 C5 C 0 1 N N N -9.762 0.406 -0.082 1.209 -3.341 -0.435 C11 5GL 6 5GL C12 C6 C 0 1 N N N -10.567 0.252 1.202 2.168 -2.154 -0.196 C12 5GL 7 5GL O O1 O 0 1 N N N -13.150 3.789 3.357 0.911 2.504 -0.367 O 5GL 8 5GL N N2 N 0 1 N N N -11.951 2.086 2.420 1.584 0.393 -0.306 N 5GL 9 5GL C2 C7 C 0 1 N N N -12.554 1.145 3.373 2.976 0.801 -0.516 C2 5GL 10 5GL C1 C8 C 0 1 N N N -13.815 0.495 2.838 3.646 1.043 0.838 C1 5GL 11 5GL C C9 C 0 1 N N N -14.306 -0.597 3.759 5.099 1.468 0.618 C 5GL 12 5GL S S1 S 0 1 N N N -10.053 5.112 -0.237 -2.690 -0.727 0.329 S 5GL 13 5GL C3 C10 C 0 1 N N N -11.027 1.653 1.477 1.279 -0.931 -0.172 C3 5GL 14 5GL H2 H2 H 0 1 N N N -8.452 2.144 -0.036 -0.233 -3.091 1.178 H2 5GL 15 5GL H3 H3 H 0 1 N N N -9.696 2.188 -1.331 -0.961 -3.161 -0.456 H3 5GL 16 5GL H4 H4 H 0 1 N N N -10.334 0.007 -0.932 1.537 -4.223 0.115 H4 5GL 17 5GL H5 H5 H 0 1 N N N -8.810 -0.137 0.006 1.117 -3.559 -1.499 H5 5GL 18 5GL H6 H6 H 0 1 N N N -11.422 -0.424 1.055 2.685 -2.270 0.757 H6 5GL 19 5GL H7 H7 H 0 1 N N N -9.938 -0.126 2.021 2.888 -2.079 -1.011 H7 5GL 20 5GL H8 H8 H 0 1 N N N -11.821 0.357 3.600 3.508 0.013 -1.050 H8 5GL 21 5GL H9 H9 H 0 1 N N N -12.804 1.690 4.295 3.001 1.719 -1.104 H9 5GL 22 5GL H10 H10 H 0 1 N N N -14.599 1.261 2.741 3.113 1.830 1.371 H10 5GL 23 5GL H11 H11 H 0 1 N N N -13.602 0.061 1.850 3.621 0.125 1.425 H11 5GL 24 5GL H12 H12 H 0 1 N N N -15.220 -1.046 3.342 5.577 1.641 1.583 H12 5GL 25 5GL H13 H13 H 0 1 N N N -13.530 -1.370 3.857 5.632 0.681 0.085 H13 5GL 26 5GL H14 H14 H 0 1 N N N -14.526 -0.170 4.749 5.124 2.386 0.031 H14 5GL 27 5GL C7 C11 C 0 1 N N N ? ? ? -3.446 0.917 0.311 C7 5GL 28 5GL C8 C12 C 0 1 N N N ? ? ? -3.279 1.541 -1.076 C8 5GL 29 5GL C9 C13 C 0 1 N N N ? ? ? -4.935 0.797 0.640 C9 5GL 30 5GL H1 H1 H 0 1 N N N ? ? ? -2.960 1.549 1.055 H1 5GL 31 5GL H15 H15 H 0 1 N N N ? ? ? -3.734 2.531 -1.086 H15 5GL 32 5GL H16 H16 H 0 1 N N N ? ? ? -2.218 1.627 -1.310 H16 5GL 33 5GL H17 H17 H 0 1 N N N ? ? ? -3.765 0.909 -1.819 H17 5GL 34 5GL H18 H18 H 0 1 N N N ? ? ? -5.054 0.353 1.628 H18 5GL 35 5GL H19 H19 H 0 1 N N N ? ? ? -5.391 1.787 0.630 H19 5GL 36 5GL H20 H20 H 0 1 N N N ? ? ? -5.422 0.166 -0.103 H20 5GL 37 # 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 5GL C10 C11 SING N N 1 5GL C10 C4 SING N N 2 5GL S C5 SING N N 3 5GL C11 C12 SING N N 4 5GL C4 C5 SING N N 5 5GL C4 C3 DOUB N N 6 5GL C5 N1 DOUB N N 7 5GL C12 C3 SING N N 8 5GL C3 N SING N N 9 5GL N1 C6 SING N N 10 5GL N C6 SING N N 11 5GL N C2 SING N N 12 5GL C6 O DOUB N N 13 5GL C1 C2 SING N N 14 5GL C1 C SING N N 15 5GL C10 H2 SING N N 16 5GL C10 H3 SING N N 17 5GL C11 H4 SING N N 18 5GL C11 H5 SING N N 19 5GL C12 H6 SING N N 20 5GL C12 H7 SING N N 21 5GL C2 H8 SING N N 22 5GL C2 H9 SING N N 23 5GL C1 H10 SING N N 24 5GL C1 H11 SING N N 25 5GL C H12 SING N N 26 5GL C H13 SING N N 27 5GL C H14 SING N N 28 5GL S C7 SING N N 29 5GL C7 C8 SING N N 30 5GL C7 C9 SING N N 31 5GL C7 H1 SING N N 32 5GL C8 H15 SING N N 33 5GL C8 H16 SING N N 34 5GL C8 H17 SING N N 35 5GL C9 H18 SING N N 36 5GL C9 H19 SING N N 37 5GL C9 H20 SING N N 38 # 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 5GL InChI InChI 1.03 "InChI=1S/C13H20N2OS/c1-4-8-15-11-7-5-6-10(11)12(14-13(15)16)17-9(2)3/h9H,4-8H2,1-3H3" 5GL InChIKey InChI 1.03 KUWKRQXLULNLGL-UHFFFAOYSA-N 5GL SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)N=C(SC(C)C)C2=C1CCC2" 5GL SMILES CACTVS 3.385 "CCCN1C(=O)N=C(SC(C)C)C2=C1CCC2" 5GL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCN1C2=C(CCC2)C(=NC1=O)SC(C)C" 5GL SMILES "OpenEye OEToolkits" 2.0.4 "CCCN1C2=C(CCC2)C(=NC1=O)SC(C)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 5GL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5GL "Create component" 2015-09-24 EBI 5GL "Modify value order" 2015-10-20 EBI 5GL "Initial release" 2016-09-28 RCSB #