data_NVZ # _chem_comp.id NVZ _chem_comp.name "5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-31 _chem_comp.pdbx_modified_date 2011-12-23 _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 286.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVZ _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 3VGW _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 NVZ N1 N1 N 0 1 N N N 71.230 44.157 45.257 3.181 -0.388 0.103 N1 NVZ 1 NVZ S1 S1 S 0 1 N N N 71.732 40.779 45.547 0.626 1.619 -0.625 S1 NVZ 2 NVZ C2 C2 C 0 1 N N S 73.355 41.511 45.904 0.108 0.970 1.016 C2 NVZ 3 NVZ N2 N2 N 0 1 N N N 73.034 43.440 44.262 1.303 -1.176 1.052 N2 NVZ 4 NVZ C3 C3 C 0 1 N N N 71.921 44.088 44.027 2.361 -1.435 0.271 C3 NVZ 5 NVZ O3 O3 O 0 1 N N N 71.667 44.548 42.926 2.559 -2.520 -0.238 O3 NVZ 6 NVZ C4 C4 C 0 1 N N S 73.115 43.011 45.669 1.368 0.225 1.499 C4 NVZ 7 NVZ C5 C5 C 0 1 N N R 71.752 43.343 46.291 2.650 0.762 0.851 C5 NVZ 8 NVZ C6 C6 C 0 1 N N N 70.908 42.078 46.521 2.371 1.920 -0.128 C6 NVZ 9 NVZ C7 C7 C 0 1 N N N 74.455 40.935 45.030 -1.071 0.006 0.871 C7 NVZ 10 NVZ C8 C8 C 0 1 N N N 74.985 39.598 45.433 -2.301 0.774 0.385 C8 NVZ 11 NVZ C9 C9 C 0 1 N N N 76.226 39.230 44.542 -3.480 -0.190 0.240 C9 NVZ 12 NVZ C10 C10 C 0 1 N N N 76.776 37.872 44.992 -4.711 0.578 -0.246 C10 NVZ 13 NVZ C11 C11 C 0 1 N N N 77.442 37.958 46.352 -5.872 -0.371 -0.389 C11 NVZ 14 NVZ O11 O11 O 0 1 N N N 77.365 37.023 47.159 -5.730 -1.543 -0.128 O11 NVZ 15 NVZ O12 O12 O 0 1 N N N 78.067 38.995 46.651 -7.064 0.084 -0.805 O12 NVZ 16 NVZ C17 C17 C 0 1 N N N 70.504 45.231 45.705 4.312 -0.390 -0.629 C17 NVZ 17 NVZ C18 C18 C 0 1 N N N 70.589 46.371 44.778 5.094 0.885 -0.812 C18 NVZ 18 NVZ O19 O19 O 0 1 N N N 69.953 45.399 46.879 4.701 -1.418 -1.141 O19 NVZ 19 NVZ H2 H2 H 0 1 N N N 73.713 41.298 46.922 -0.140 1.787 1.693 H2 NVZ 20 NVZ HN2 HN2 H 0 1 N N N 73.738 43.260 43.575 0.607 -1.809 1.285 HN2 NVZ 21 NVZ H4 H4 H 0 1 N N N 73.982 43.527 46.106 1.441 0.271 2.586 H4 NVZ 22 NVZ H5 H5 H 0 1 N N N 71.782 43.811 47.286 3.359 1.074 1.618 H5 NVZ 23 NVZ H6 H6 H 0 1 N N N 69.872 42.228 46.182 3.034 1.863 -0.992 H6 NVZ 24 NVZ H6A H6A H 0 1 N N N 70.879 41.812 47.588 2.470 2.882 0.373 H6A NVZ 25 NVZ H7 H7 H 0 1 N N N 74.045 40.832 44.014 -0.818 -0.770 0.149 H7 NVZ 26 NVZ H7A H7A H 0 1 N N N 75.297 41.642 45.056 -1.286 -0.452 1.836 H7A NVZ 27 NVZ H8 H8 H 0 1 N N N 75.290 39.629 46.489 -2.553 1.551 1.108 H8 NVZ 28 NVZ H8A H8A H 0 1 N N N 74.201 38.838 45.299 -2.086 1.233 -0.580 H8A NVZ 29 NVZ H9 H9 H 0 1 N N N 75.920 39.174 43.487 -3.228 -0.966 -0.482 H9 NVZ 30 NVZ H9A H9A H 0 1 N N N 77.004 40.000 44.655 -3.695 -0.648 1.205 H9A NVZ 31 NVZ H10 H10 H 0 1 N N N 75.943 37.156 45.051 -4.963 1.355 0.477 H10 NVZ 32 NVZ H10A H10A H 0 0 N N N 77.519 37.531 44.256 -4.495 1.037 -1.211 H10A NVZ 33 NVZ HO12 HO12 H 0 0 N N N 78.423 38.909 47.528 -7.779 -0.563 -0.881 HO12 NVZ 34 NVZ H18 H18 H 0 1 N N N 70.143 47.260 45.247 4.648 1.675 -0.206 H18 NVZ 35 NVZ H18A H18A H 0 0 N N N 71.644 46.573 44.541 6.126 0.727 -0.499 H18A NVZ 36 NVZ H18B H18B H 0 0 N N N 70.044 46.132 43.853 5.073 1.177 -1.862 H18B NVZ 37 # 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 NVZ N1 C3 SING N N 1 NVZ N1 C5 SING N N 2 NVZ N1 C17 SING N N 3 NVZ S1 C2 SING N N 4 NVZ S1 C6 SING N N 5 NVZ C2 C4 SING N N 6 NVZ C2 C7 SING N N 7 NVZ N2 C3 SING N N 8 NVZ N2 C4 SING N N 9 NVZ C3 O3 DOUB N N 10 NVZ C4 C5 SING N N 11 NVZ C5 C6 SING N N 12 NVZ C7 C8 SING N N 13 NVZ C8 C9 SING N N 14 NVZ C9 C10 SING N N 15 NVZ C10 C11 SING N N 16 NVZ C11 O11 DOUB N N 17 NVZ C11 O12 SING N N 18 NVZ C17 C18 SING N N 19 NVZ C17 O19 DOUB N N 20 NVZ C2 H2 SING N N 21 NVZ N2 HN2 SING N N 22 NVZ C4 H4 SING N N 23 NVZ C5 H5 SING N N 24 NVZ C6 H6 SING N N 25 NVZ C6 H6A SING N N 26 NVZ C7 H7 SING N N 27 NVZ C7 H7A SING N N 28 NVZ C8 H8 SING N N 29 NVZ C8 H8A SING N N 30 NVZ C9 H9 SING N N 31 NVZ C9 H9A SING N N 32 NVZ C10 H10 SING N N 33 NVZ C10 H10A SING N N 34 NVZ O12 HO12 SING N N 35 NVZ C18 H18 SING N N 36 NVZ C18 H18A SING N N 37 NVZ C18 H18B SING N N 38 # 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 NVZ SMILES ACDLabs 12.01 "O=C(O)CCCCC1SCC2N(C(=O)C)C(=O)NC12" NVZ InChI InChI 1.03 "InChI=1S/C12H18N2O4S/c1-7(15)14-8-6-19-9(11(8)13-12(14)18)4-2-3-5-10(16)17/h8-9,11H,2-6H2,1H3,(H,13,18)(H,16,17)/t8-,9-,11-/m0/s1" NVZ InChIKey InChI 1.03 LXKFOEIWWHPOIN-QXEWZRGKSA-N NVZ SMILES_CANONICAL CACTVS 3.370 "CC(=O)N1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2NC1=O" NVZ SMILES CACTVS 3.370 "CC(=O)N1[CH]2CS[CH](CCCCC(O)=O)[CH]2NC1=O" NVZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)N1[C@H]2CS[C@H]([C@H]2NC1=O)CCCCC(=O)O" NVZ SMILES "OpenEye OEToolkits" 1.7.2 "CC(=O)N1C2CSC(C2NC1=O)CCCCC(=O)O" # 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 NVZ "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" NVZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "5-[(3aR,6S,6aS)-3-ethanoyl-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic 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 NVZ "Create component" 2011-08-31 PDBJ #