data_EYW # _chem_comp.id EYW _chem_comp.name "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H24 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-07 _chem_comp.pdbx_modified_date 2018-10-05 _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 312.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYW _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 6GH7 _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 EYW C1 C1 C 0 1 N N R 19.072 -12.000 13.659 5.599 0.474 -0.524 C1 EYW 1 EYW C2 C2 C 0 1 N N S 17.214 -15.063 19.820 -2.922 -0.796 0.851 C2 EYW 2 EYW C3 C3 C 0 1 N N N 17.198 -16.646 22.899 -5.045 1.560 -0.313 C3 EYW 3 EYW C4 C4 C 0 1 N N S 17.156 -16.389 20.583 -4.175 0.045 1.168 C4 EYW 4 EYW C5 C5 C 0 1 N N R 15.726 -16.635 21.065 -5.443 -0.533 0.528 C5 EYW 5 EYW C6 C6 C 0 1 N N N 14.858 -15.410 20.728 -5.162 -1.816 -0.279 C6 EYW 6 EYW C7 C7 C 0 1 N N N 18.569 -14.410 19.701 -1.702 0.104 0.645 C7 EYW 7 EYW C9 C8 C 0 1 N N N 19.948 -12.627 18.487 0.765 0.139 0.252 C9 EYW 8 EYW C11 C9 C 0 1 N N N 19.852 -12.228 15.992 3.213 0.159 -0.139 C11 EYW 9 EYW C12 C10 C 0 1 N N N 19.647 -11.009 12.682 6.707 -0.290 -1.277 C12 EYW 10 EYW C15 C11 C 0 1 N N N 17.685 -12.179 13.150 6.222 0.852 0.837 C15 EYW 11 EYW O3 O1 O 0 1 N N N 17.613 -16.689 24.088 -5.177 2.577 -0.967 O3 EYW 12 EYW N1 N1 N 0 1 N N N 15.897 -16.818 22.524 -5.894 0.526 -0.389 N1 EYW 13 EYW N2 N2 N 0 1 N N N 17.941 -16.425 21.834 -4.036 1.372 0.549 N2 EYW 14 EYW S1 S1 S 0 1 N N N 15.995 -14.055 20.731 -3.385 -1.636 -0.718 S1 EYW 15 EYW C8 C12 C 0 1 N N N 18.595 -13.332 18.601 -0.455 -0.762 0.457 C8 EYW 16 EYW C10 C13 C 0 1 N N N 19.960 -11.627 17.357 2.012 -0.728 0.064 C10 EYW 17 EYW O11 O2 O 0 1 N N N 20.387 -13.282 15.724 3.085 1.365 -0.134 O11 EYW 18 EYW N12 N3 N 0 1 N N N 19.169 -11.540 15.065 4.431 -0.388 -0.327 N12 EYW 19 EYW C13 C14 C 0 1 N N N 19.005 -11.296 11.331 7.909 -0.312 -0.308 C13 EYW 20 EYW N14 N4 N 0 1 N N N 17.830 -12.076 11.689 7.304 -0.145 1.043 N14 EYW 21 EYW H1 H1 H 0 1 N N N 19.615 -12.951 13.556 5.317 1.372 -1.074 H1 EYW 22 EYW H2 H2 H 0 1 N N N 16.792 -15.209 18.815 -2.737 -1.525 1.640 H2 EYW 23 EYW H3 H3 H 0 1 N N N 17.465 -17.208 19.917 -4.304 0.138 2.246 H3 EYW 24 EYW H4 H4 H 0 1 N N N 15.311 -17.539 20.596 -6.199 -0.719 1.290 H4 EYW 25 EYW H5 H5 H 0 1 N N N 14.077 -15.265 21.489 -5.320 -2.701 0.336 H5 EYW 26 EYW H6 H6 H 0 1 N N N 14.390 -15.524 19.739 -5.780 -1.852 -1.176 H6 EYW 27 EYW H7 H7 H 0 1 N N N 19.315 -15.181 19.460 -1.852 0.723 -0.240 H7 EYW 28 EYW H8 H8 H 0 1 N N N 18.823 -13.942 20.663 -1.572 0.745 1.518 H8 EYW 29 EYW H9 H9 H 0 1 N N N 20.729 -13.380 18.305 0.615 0.757 -0.634 H9 EYW 30 EYW H10 H10 H 0 1 N N N 20.158 -12.102 19.431 0.895 0.779 1.124 H10 EYW 31 EYW H11 H11 H 0 1 N N N 20.738 -11.132 12.616 6.382 -1.306 -1.500 H11 EYW 32 EYW H12 H12 H 0 1 N N N 19.413 -9.983 13.002 6.970 0.233 -2.196 H12 EYW 33 EYW H13 H13 H 0 1 N N N 17.022 -11.390 13.534 6.636 1.859 0.799 H13 EYW 34 EYW H14 H14 H 0 1 N N N 17.287 -13.164 13.436 5.478 0.777 1.630 H14 EYW 35 EYW H15 H15 H 0 1 N N N 15.153 -17.040 23.155 -6.679 0.483 -0.957 H15 EYW 36 EYW H16 H16 H 0 1 N N N 18.932 -16.295 21.869 -3.328 2.009 0.735 H16 EYW 37 EYW H17 H17 H 0 1 N N N 17.826 -12.580 18.829 -0.305 -1.380 1.342 H17 EYW 38 EYW H18 H18 H 0 1 N N N 18.366 -13.809 17.637 -0.586 -1.402 -0.415 H18 EYW 39 EYW H19 H19 H 0 1 N N N 20.902 -11.062 17.409 2.162 -1.346 0.949 H19 EYW 40 EYW H20 H20 H 0 1 N N N 19.112 -10.940 17.498 1.881 -1.368 -0.809 H20 EYW 41 EYW H21 H21 H 0 1 N N N 18.711 -10.691 15.330 4.533 -1.353 -0.331 H21 EYW 42 EYW H22 H22 H 0 1 N N N 19.683 -11.874 10.686 8.435 -1.264 -0.374 H22 EYW 43 EYW H23 H23 H 0 1 N N N 18.721 -10.363 10.822 8.586 0.514 -0.525 H23 EYW 44 EYW H24 H24 H 0 1 N N N 17.017 -11.633 11.311 6.930 -1.019 1.382 H24 EYW 45 # 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 EYW C13 N14 SING N N 1 EYW C13 C12 SING N N 2 EYW N14 C15 SING N N 3 EYW C12 C1 SING N N 4 EYW C15 C1 SING N N 5 EYW C1 N12 SING N N 6 EYW N12 C11 SING N N 7 EYW O11 C11 DOUB N N 8 EYW C11 C10 SING N N 9 EYW C10 C9 SING N N 10 EYW C9 C8 SING N N 11 EYW C8 C7 SING N N 12 EYW C7 C2 SING N N 13 EYW C2 C4 SING N N 14 EYW C2 S1 SING N N 15 EYW C4 C5 SING N N 16 EYW C4 N2 SING N N 17 EYW C6 S1 SING N N 18 EYW C6 C5 SING N N 19 EYW C5 N1 SING N N 20 EYW N2 C3 SING N N 21 EYW N1 C3 SING N N 22 EYW C3 O3 DOUB N N 23 EYW C1 H1 SING N N 24 EYW C2 H2 SING N N 25 EYW C4 H3 SING N N 26 EYW C5 H4 SING N N 27 EYW C6 H5 SING N N 28 EYW C6 H6 SING N N 29 EYW C7 H7 SING N N 30 EYW C7 H8 SING N N 31 EYW C9 H9 SING N N 32 EYW C9 H10 SING N N 33 EYW C12 H11 SING N N 34 EYW C12 H12 SING N N 35 EYW C15 H13 SING N N 36 EYW C15 H14 SING N N 37 EYW N1 H15 SING N N 38 EYW N2 H16 SING N N 39 EYW C8 H17 SING N N 40 EYW C8 H18 SING N N 41 EYW C10 H19 SING N N 42 EYW C10 H20 SING N N 43 EYW N12 H21 SING N N 44 EYW C13 H22 SING N N 45 EYW C13 H23 SING N N 46 EYW N14 H24 SING N N 47 # 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 EYW InChI InChI 1.03 "InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10+,11+,13+/m1/s1" EYW InChIKey InChI 1.03 QSMYOZNFIUDGEL-BLFANLJRSA-N EYW SMILES_CANONICAL CACTVS 3.385 "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H]3CCNC3" EYW SMILES CACTVS 3.385 "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3" EYW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CNC[C@@H]1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3" EYW SMILES "OpenEye OEToolkits" 2.0.6 "C1CNCC1NC(=O)CCCCC2C3C(CS2)NC(=O)N3" # 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 EYW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EYW "Create component" 2018-05-07 EBI EYW "Initial release" 2018-10-10 RCSB #