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 
# 
