data_ZOF
# 
_chem_comp.id                                    ZOF 
_chem_comp.name                                  "6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-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 H28 N4 O3 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                    2015-01-16 
_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                        356.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZOF 
_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        3WZP 
_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 
ZOF OAW OAW O 0 1 N N N 34.946 -5.049  33.203 -11.201 -0.472 -0.382 OAW ZOF 1  
ZOF CAV CAV C 0 1 N N N 34.684 -3.967  32.588 -10.000 0.123  -0.316 CAV ZOF 2  
ZOF OAX OAX O 0 1 N N N 35.465 -3.365  31.763 -9.918  1.327  -0.370 OAX ZOF 3  
ZOF CAU CAU C 0 1 N N N 33.379 -3.268  33.079 -8.752  -0.711 -0.177 CAU ZOF 4  
ZOF CAT CAT C 0 1 N N N 32.157 -3.854  32.350 -7.529  0.206  -0.126 CAT ZOF 5  
ZOF CAS CAS C 0 1 N N N 30.847 -3.282  32.868 -6.262  -0.641 0.016  CAS ZOF 6  
ZOF CAR CAR C 0 1 N N N 29.694 -3.838  32.063 -5.039  0.276  0.067  CAR ZOF 7  
ZOF CAQ CAQ C 0 1 N N N 28.389 -3.338  32.700 -3.772  -0.571 0.208  CAQ ZOF 8  
ZOF NAO NAO N 0 1 N N N 27.237 -3.893  32.003 -2.601  0.307  0.257  NAO ZOF 9  
ZOF CAN CAN C 0 1 N N N 26.751 -5.107  32.315 -1.367  -0.222 0.380  CAN ZOF 10 
ZOF OAP OAP O 0 1 N N N 27.316 -5.834  33.127 -1.227  -1.425 0.451  OAP ZOF 11 
ZOF CAM CAM C 0 1 N N N 25.419 -5.565  31.676 -0.162  0.681  0.431  CAM ZOF 12 
ZOF CAL CAL C 0 1 N N N 25.413 -6.976  31.075 1.105   -0.166 0.572  CAL ZOF 13 
ZOF CAK CAK C 0 1 N N N 26.408 -7.029  29.910 2.328   0.751  0.623  CAK ZOF 14 
ZOF CAI CAI C 0 1 N N N 26.454 -8.406  29.255 3.595   -0.096 0.765  CAI ZOF 15 
ZOF CAH CAH C 0 1 N N S 27.467 -8.366  28.103 4.819   0.821  0.816  CAH ZOF 16 
ZOF SAG SAG S 0 1 N N N 26.860 -7.569  26.596 5.098   1.626  -0.814 SAG ZOF 17 
ZOF CAF CAF C 0 1 N N N 28.376 -8.083  25.728 6.910   1.833  -0.574 CAF ZOF 18 
ZOF CAC CAC C 0 1 N N R 28.664 -9.485  26.196 7.292   0.573  0.228  CAC ZOF 19 
ZOF CAD CAD C 0 1 N N S 27.980 -9.761  27.584 6.108   0.001  1.020  CAD ZOF 20 
ZOF NAE NAE N 0 1 N N N 26.930 -10.716 27.212 5.910   -1.349 0.473  NAE ZOF 21 
ZOF CAA CAA C 0 1 N N N 26.979 -10.975 25.889 6.838   -1.570 -0.509 CAA ZOF 22 
ZOF NAJ NAJ N 0 1 N N N 26.165 -11.832 25.287 6.920   -2.680 -1.187 NAJ ZOF 23 
ZOF NAB NAB N 0 1 N N N 28.006 -10.395 25.266 7.674   -0.498 -0.703 NAB ZOF 24 
ZOF H1  H1  H 0 1 N N N 35.814 -5.350  32.960 -11.972 0.105  -0.471 H1  ZOF 25 
ZOF H2  H2  H 0 1 N N N 33.444 -2.190  32.871 -8.807  -1.296 0.741  H2  ZOF 26 
ZOF H3  H3  H 0 1 N N N 33.267 -3.427  34.162 -8.667  -1.383 -1.031 H3  ZOF 27 
ZOF H4  H4  H 0 1 N N N 32.148 -4.944  32.494 -7.474  0.790  -1.044 H4  ZOF 28 
ZOF H5  H5  H 0 1 N N N 32.243 -3.627  31.277 -7.614  0.878  0.728  H5  ZOF 29 
ZOF H6  H6  H 0 1 N N N 30.864 -2.186  32.774 -6.317  -1.226 0.934  H6  ZOF 30 
ZOF H7  H7  H 0 1 N N N 30.721 -3.557  33.926 -6.177  -1.313 -0.838 H7  ZOF 31 
ZOF H8  H8  H 0 1 N N N 29.721 -4.938  32.081 -4.984  0.860  -0.852 H8  ZOF 32 
ZOF H9  H9  H 0 1 N N N 29.761 -3.487  31.023 -5.124  0.948  0.921  H9  ZOF 33 
ZOF H10 H10 H 0 1 N N N 28.354 -2.240  32.640 -3.827  -1.156 1.127  H10 ZOF 34 
ZOF H11 H11 H 0 1 N N N 28.358 -3.649  33.755 -3.687  -1.243 -0.646 H11 ZOF 35 
ZOF H12 H12 H 0 1 N N N 26.799 -3.361  31.278 -2.713  1.269  0.201  H12 ZOF 36 
ZOF H13 H13 H 0 1 N N N 25.169 -4.856  30.873 -0.107  1.266  -0.488 H13 ZOF 37 
ZOF H14 H14 H 0 1 N N N 24.642 -5.527  32.454 -0.247  1.353  1.285  H14 ZOF 38 
ZOF H15 H15 H 0 1 N N N 24.404 -7.216  30.709 1.050   -0.750 1.491  H15 ZOF 39 
ZOF H16 H16 H 0 1 N N N 25.707 -7.705  31.844 1.190   -0.838 -0.282 H16 ZOF 40 
ZOF H17 H17 H 0 1 N N N 27.411 -6.783  30.289 2.383   1.336  -0.295 H17 ZOF 41 
ZOF H18 H18 H 0 1 N N N 26.109 -6.287  29.155 2.243   1.423  1.477  H18 ZOF 42 
ZOF H19 H19 H 0 1 N N N 25.459 -8.664  28.864 3.540   -0.680 1.683  H19 ZOF 43 
ZOF H20 H20 H 0 1 N N N 26.764 -9.158  29.995 3.680   -0.768 -0.089 H20 ZOF 44 
ZOF H21 H21 H 0 1 N N N 28.339 -7.777  28.422 4.707   1.568  1.602  H21 ZOF 45 
ZOF H22 H22 H 0 1 N N N 29.210 -7.414  25.986 7.425   1.850  -1.535 H22 ZOF 46 
ZOF H23 H23 H 0 1 N N N 28.218 -8.068  24.640 7.127   2.735  -0.002 H23 ZOF 47 
ZOF H24 H24 H 0 1 N N N 29.746 -9.671  26.259 8.119   0.794  0.903  H24 ZOF 48 
ZOF H25 H25 H 0 1 N N N 28.702 -10.194 28.292 6.358   -0.058 2.079  H25 ZOF 49 
ZOF H26 H26 H 0 1 N N N 26.272 -11.118 27.849 5.233   -1.981 0.761  H26 ZOF 50 
ZOF H27 H27 H 0 1 N N N 25.523 -12.253 25.928 6.303   -3.406 -1.007 H27 ZOF 51 
ZOF H28 H28 H 0 1 N N N 28.279 -10.557 24.318 8.395   -0.456 -1.351 H28 ZOF 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 
ZOF NAB CAA SING N N 1  
ZOF NAB CAC SING N N 2  
ZOF NAJ CAA DOUB N N 3  
ZOF CAF CAC SING N N 4  
ZOF CAF SAG SING N N 5  
ZOF CAA NAE SING N N 6  
ZOF CAC CAD SING N N 7  
ZOF SAG CAH SING N N 8  
ZOF NAE CAD SING N N 9  
ZOF CAD CAH SING N N 10 
ZOF CAH CAI SING N N 11 
ZOF CAI CAK SING N N 12 
ZOF CAK CAL SING N N 13 
ZOF CAL CAM SING N N 14 
ZOF CAM CAN SING N N 15 
ZOF OAX CAV DOUB N N 16 
ZOF NAO CAN SING N N 17 
ZOF NAO CAQ SING N N 18 
ZOF CAR CAQ SING N N 19 
ZOF CAR CAS SING N N 20 
ZOF CAN OAP DOUB N N 21 
ZOF CAT CAS SING N N 22 
ZOF CAT CAU SING N N 23 
ZOF CAV CAU SING N N 24 
ZOF CAV OAW SING N N 25 
ZOF OAW H1  SING N N 26 
ZOF CAU H2  SING N N 27 
ZOF CAU H3  SING N N 28 
ZOF CAT H4  SING N N 29 
ZOF CAT H5  SING N N 30 
ZOF CAS H6  SING N N 31 
ZOF CAS H7  SING N N 32 
ZOF CAR H8  SING N N 33 
ZOF CAR H9  SING N N 34 
ZOF CAQ H10 SING N N 35 
ZOF CAQ H11 SING N N 36 
ZOF NAO H12 SING N N 37 
ZOF CAM H13 SING N N 38 
ZOF CAM H14 SING N N 39 
ZOF CAL H15 SING N N 40 
ZOF CAL H16 SING N N 41 
ZOF CAK H17 SING N N 42 
ZOF CAK H18 SING N N 43 
ZOF CAI H19 SING N N 44 
ZOF CAI H20 SING N N 45 
ZOF CAH H21 SING N N 46 
ZOF CAF H22 SING N N 47 
ZOF CAF H23 SING N N 48 
ZOF CAC H24 SING N N 49 
ZOF CAD H25 SING N N 50 
ZOF NAE H26 SING N N 51 
ZOF NAJ H27 SING N N 52 
ZOF NAB 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 
ZOF SMILES           ACDLabs              12.01 "O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12"                                                                                                                       
ZOF InChI            InChI                1.03  "InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1" 
ZOF InChIKey         InChI                1.03  IAJKFHSLWUNBII-HUBLWGQQSA-N                                                                                                                                       
ZOF SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12"                                                                                                             
ZOF SMILES           CACTVS               3.385 "OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12"                                                                                                                  
ZOF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O"                                                                                                         
ZOF SMILES           "OpenEye OEToolkits" 1.7.6 "C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)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 
ZOF "SYSTEMATIC NAME" ACDLabs              12.01 "6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid"             
ZOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[5-[(3aS,4S,6aR)-2-azanylidene-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 
ZOF "Create component" 2014-10-16 PDBJ 
ZOF "Initial release"  2015-01-21 RCSB 
# 
