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 #