data_ZOE
# 
_chem_comp.id                                    ZOE 
_chem_comp.name                                  "6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H27 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-16 
_chem_comp.pdbx_modified_date                    2015-02-13 
_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                        373.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZOE 
_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        3WZO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ZOE OAD OAD O 0 1 N N N -1.252 -5.319  -18.844 4.333   -2.771 0.564  OAD ZOE 1  
ZOE SAY SAY S 0 1 N N S -0.992 -6.769  -18.814 4.940   -1.489 0.641  SAY ZOE 2  
ZOE CAO CAO C 0 1 N N N -2.202 -7.382  -17.759 6.747   -1.647 0.336  CAO ZOE 3  
ZOE CAV CAV C 0 1 N N R -2.446 -8.814  -18.223 7.089   -0.320 -0.369 CAV ZOE 4  
ZOE NAQ NAQ N 0 1 N N N -1.521 -9.761  -17.621 7.463   0.682  0.641  NAQ ZOE 5  
ZOE CAU CAU C 0 1 N N N -0.730 -10.345 -18.554 6.621   1.721  0.559  CAU ZOE 6  
ZOE OAC OAC O 0 1 N N N 0.138  -11.167 -18.314 6.699   2.697  1.280  OAC ZOE 7  
ZOE NAR NAR N 0 1 N N N -1.033 -9.894  -19.784 5.685   1.587  -0.390 NAR ZOE 8  
ZOE CAX CAX C 0 1 N N S -2.113 -8.909  -19.717 5.875   0.298  -1.073 CAX ZOE 9  
ZOE CAW CAW C 0 1 N N S -1.694 -7.537  -20.195 4.603   -0.557 -0.908 CAW ZOE 10 
ZOE CAN CAN C 0 1 N N N -0.775 -7.539  -21.392 3.369   0.333  -0.747 CAN ZOE 11 
ZOE CAJ CAJ C 0 1 N N N -0.607 -6.157  -22.029 2.112   -0.539 -0.710 CAJ ZOE 12 
ZOE CAI CAI C 0 1 N N N 0.351  -6.240  -23.248 0.878   0.351  -0.550 CAI ZOE 13 
ZOE CAM CAM C 0 1 N N N 0.685  -4.872  -23.866 -0.379  -0.521 -0.513 CAM ZOE 14 
ZOE CAT CAT C 0 1 N N N -0.509 -4.259  -24.561 -1.594  0.355  -0.355 CAT ZOE 15 
ZOE OAB OAB O 0 1 N N N -1.340 -4.948  -25.197 -1.468  1.559  -0.279 OAB ZOE 16 
ZOE NAP NAP N 0 1 N N N -0.576 -2.930  -24.483 -2.821  -0.198 -0.298 NAP ZOE 17 
ZOE CAK CAK C 0 1 N N N -1.569 -2.164  -25.273 -4.003  0.654  -0.144 CAK ZOE 18 
ZOE CAG CAG C 0 1 N N N -2.965 -2.070  -24.683 -5.260  -0.218 -0.107 CAG ZOE 19 
ZOE CAF CAF C 0 1 N N N -4.029 -1.620  -25.704 -6.494  0.672  0.053  CAF ZOE 20 
ZOE CAH CAH C 0 1 N N N -5.175 -2.646  -25.855 -7.750  -0.201 0.090  CAH ZOE 21 
ZOE CAL CAL C 0 1 N N N -5.540 -2.930  -27.323 -8.984  0.689  0.251  CAL ZOE 22 
ZOE CAS CAS C 0 1 N N N -4.733 -4.079  -27.940 -10.222 -0.170 0.287  CAS ZOE 23 
ZOE OAA OAA O 0 1 N N N -4.830 -5.220  -27.456 -11.430 0.399  0.422  OAA ZOE 24 
ZOE OAE OAE O 0 1 N N N -3.995 -3.893  -28.944 -10.127 -1.371 0.194  OAE ZOE 25 
ZOE H2  H2  H 0 1 N N N -1.849 -7.369  -16.717 7.291   -1.738 1.275  H2  ZOE 26 
ZOE H3  H3  H 0 1 N N N -3.124 -6.787  -17.841 6.956   -2.498 -0.314 H3  ZOE 27 
ZOE H4  H4  H 0 1 N N N -3.492 -9.103  -18.045 7.906   -0.467 -1.075 H4  ZOE 28 
ZOE H5  H5  H 0 1 N N N -1.474 -9.957  -16.641 8.200   0.603  1.267  H5  ZOE 29 
ZOE H6  H6  H 0 1 N N N -0.583 -10.190 -20.627 4.992   2.235  -0.594 H6  ZOE 30 
ZOE H7  H7  H 0 1 N N N -2.995 -9.254  -20.277 6.092   0.458  -2.129 H7  ZOE 31 
ZOE H8  H8  H 0 1 N N N -2.597 -6.959  -20.443 4.482   -1.238 -1.750 H8  ZOE 32 
ZOE H9  H9  H 0 1 N N N -1.187 -8.224  -22.148 3.446   0.898  0.182  H9  ZOE 33 
ZOE H10 H10 H 0 1 N N N 0.214  -7.899  -21.072 3.307   1.024  -1.588 H10 ZOE 34 
ZOE H11 H11 H 0 1 N N N -0.189 -5.463  -21.285 2.034   -1.104 -1.639 H11 ZOE 35 
ZOE H12 H12 H 0 1 N N N -1.588 -5.789  -22.363 2.174   -1.230 0.131  H12 ZOE 36 
ZOE H13 H13 H 0 1 N N N -0.123 -6.864  -24.020 0.956   0.916  0.379  H13 ZOE 37 
ZOE H14 H14 H 0 1 N N N 1.289  -6.712  -22.921 0.816   1.042  -1.391 H14 ZOE 38 
ZOE H15 H15 H 0 1 N N N 1.495  -5.001  -24.599 -0.456  -1.086 -1.442 H15 ZOE 39 
ZOE H16 H16 H 0 1 N N N 1.018  -4.193  -23.067 -0.317  -1.212 0.328  H16 ZOE 40 
ZOE H17 H17 H 0 1 N N N 0.055  -2.441  -23.881 -2.922  -1.161 -0.358 H17 ZOE 41 
ZOE H18 H18 H 0 1 N N N -1.653 -2.642  -26.260 -3.925  1.218  0.785  H18 ZOE 42 
ZOE H19 H19 H 0 1 N N N -1.185 -1.140  -25.393 -4.065  1.345  -0.985 H19 ZOE 43 
ZOE H20 H20 H 0 1 N N N -2.946 -1.345  -23.856 -5.337  -0.783 -1.036 H20 ZOE 44 
ZOE H21 H21 H 0 1 N N N -3.248 -3.060  -24.297 -5.198  -0.909 0.734  H21 ZOE 45 
ZOE H22 H22 H 0 1 N N N -3.545 -1.486  -26.682 -6.416  1.236  0.982  H22 ZOE 46 
ZOE H23 H23 H 0 1 N N N -4.455 -0.662  -25.371 -6.555  1.362  -0.788 H23 ZOE 47 
ZOE H24 H24 H 0 1 N N N -6.066 -2.254  -25.342 -7.828  -0.765 -0.839 H24 ZOE 48 
ZOE H25 H25 H 0 1 N N N -4.865 -3.590  -25.382 -7.688  -0.891 0.931  H25 ZOE 49 
ZOE H26 H26 H 0 1 N N N -5.355 -2.019  -27.911 -8.907  1.254  1.180  H26 ZOE 50 
ZOE H27 H27 H 0 1 N N N -6.608 -3.188  -27.373 -9.046  1.380  -0.590 H27 ZOE 51 
ZOE H28 H28 H 0 1 N N N -4.292 -5.823  -27.955 -12.195 -0.193 0.440  H28 ZOE 52 
# 
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 
ZOE OAE CAS DOUB N N 1  
ZOE CAS OAA SING N N 2  
ZOE CAS CAL SING N N 3  
ZOE CAL CAH SING N N 4  
ZOE CAH CAF SING N N 5  
ZOE CAF CAG SING N N 6  
ZOE CAK CAG SING N N 7  
ZOE CAK NAP SING N N 8  
ZOE OAB CAT DOUB N N 9  
ZOE CAT NAP SING N N 10 
ZOE CAT CAM SING N N 11 
ZOE CAM CAI SING N N 12 
ZOE CAI CAJ SING N N 13 
ZOE CAJ CAN SING N N 14 
ZOE CAN CAW SING N N 15 
ZOE CAW CAX SING N N 16 
ZOE CAW SAY SING N N 17 
ZOE NAR CAX SING N N 18 
ZOE NAR CAU SING N N 19 
ZOE CAX CAV SING N N 20 
ZOE OAD SAY DOUB N N 21 
ZOE SAY CAO SING N N 22 
ZOE CAU OAC DOUB N N 23 
ZOE CAU NAQ SING N N 24 
ZOE CAV CAO SING N N 25 
ZOE CAV NAQ SING N N 26 
ZOE CAO H2  SING N N 27 
ZOE CAO H3  SING N N 28 
ZOE CAV H4  SING N N 29 
ZOE NAQ H5  SING N N 30 
ZOE NAR H6  SING N N 31 
ZOE CAX H7  SING N N 32 
ZOE CAW H8  SING N N 33 
ZOE CAN H9  SING N N 34 
ZOE CAN H10 SING N N 35 
ZOE CAJ H11 SING N N 36 
ZOE CAJ H12 SING N N 37 
ZOE CAI H13 SING N N 38 
ZOE CAI H14 SING N N 39 
ZOE CAM H15 SING N N 40 
ZOE CAM H16 SING N N 41 
ZOE NAP H17 SING N N 42 
ZOE CAK H18 SING N N 43 
ZOE CAK H19 SING N N 44 
ZOE CAG H20 SING N N 45 
ZOE CAG H21 SING N N 46 
ZOE CAF H22 SING N N 47 
ZOE CAF H23 SING N N 48 
ZOE CAH H24 SING N N 49 
ZOE CAH H25 SING N N 50 
ZOE CAL H26 SING N N 51 
ZOE CAL H27 SING N N 52 
ZOE OAA H28 SING N N 53 
# 
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 
ZOE SMILES           ACDLabs              12.01 "O=S2C(C1NC(=O)NC1C2)CCCCC(=O)NCCCCCC(=O)O"                                                                                                                              
ZOE InChI            InChI                1.03  "InChI=1S/C16H27N3O5S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-25(12)24)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-,25-/m0/s1" 
ZOE InChIKey         InChI                1.03  WVGTVVXHODUEJR-XNCOPMLMSA-N                                                                                                                                              
ZOE SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O"                                                                                                                 
ZOE SMILES           CACTVS               3.385 "OC(=O)CCCCCNC(=O)CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O"                                                                                                                     
ZOE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2"                                                                                                           
ZOE SMILES           "OpenEye OEToolkits" 1.7.6 "C1C2C(C(S1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2"                                                                                                                            
# 
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 
ZOE "SYSTEMATIC NAME" ACDLabs              12.01 "6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid"                   
ZOE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[5-[(3aS,4S,5S,6aR)-2,5-bis(oxidanylidene)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZOE "Create component" 2014-10-16 PDBJ 
ZOE "Initial release"  2015-02-18 RCSB 
# 
