data_VC2 # _chem_comp.id VC2 _chem_comp.name "(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-06 _chem_comp.pdbx_modified_date 2014-11-21 _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 265.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VC2 _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 4NQ7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 VC2 O O O 0 1 N N N 11.585 8.754 28.542 1.081 -2.276 -0.805 O VC2 1 VC2 C C C 0 1 N N N 11.450 8.718 27.310 1.552 -1.727 0.162 C VC2 2 VC2 OXT OXT O 0 1 N N N 11.555 7.677 26.604 2.548 -2.312 0.847 OXT VC2 3 VC2 CA CA C 0 1 N N S 11.089 10.076 26.646 1.026 -0.384 0.598 CA VC2 4 VC2 N N N 0 1 N N N 10.056 9.947 25.560 -0.290 -0.177 -0.004 N VC2 5 VC2 CB CB C 0 1 N N N 12.385 10.835 26.105 2.048 0.704 0.200 CB VC2 6 VC2 CG2 CG2 C 0 1 N N N 13.682 9.996 26.042 3.449 0.109 0.038 CG2 VC2 7 VC2 CG1 CG1 C 0 1 N N N 12.665 12.060 26.986 2.055 1.849 1.214 CG1 VC2 8 VC2 SAI SAI S 0 1 N N N 11.958 11.211 24.424 1.372 1.257 -1.421 SAI VC2 9 VC2 CAO CAO C 0 1 N N R 10.194 10.999 24.523 -0.378 0.954 -0.947 CAO VC2 10 VC2 CAG CAG C 0 1 N N N 9.499 12.284 24.974 -0.902 2.205 -0.193 CAG VC2 11 VC2 SAH SAH S 0 1 N N N 8.017 11.620 25.706 -2.226 1.418 0.819 SAH VC2 12 VC2 CAK CAK C 0 1 N N S 8.655 10.006 26.059 -1.334 -0.169 1.042 CAK VC2 13 VC2 CAF CAF C 0 1 N N N 7.670 9.381 25.138 -2.289 -1.347 0.847 CAF VC2 14 VC2 SAE SAE S 0 1 N N N 8.320 7.735 24.833 -3.081 -1.221 -0.781 SAE VC2 15 VC2 H1 H1 H 0 1 N N N 11.752 6.934 27.162 2.855 -3.171 0.527 H1 VC2 16 VC2 H2 H2 H 0 1 N N N 10.662 10.713 27.434 0.920 -0.384 1.682 H2 VC2 17 VC2 H4 H4 H 0 1 N N N 14.503 10.618 25.657 3.431 -0.654 -0.740 H4 VC2 18 VC2 H5 H5 H 0 1 N N N 13.936 9.637 27.050 4.148 0.898 -0.242 H5 VC2 19 VC2 H6 H6 H 0 1 N N N 13.530 9.135 25.374 3.765 -0.339 0.980 H6 VC2 20 VC2 H7 H7 H 0 1 N N N 13.558 12.584 26.614 2.484 1.501 2.154 H7 VC2 21 VC2 H8 H8 H 0 1 N N N 11.801 12.740 26.953 2.652 2.675 0.827 H8 VC2 22 VC2 H9 H9 H 0 1 N N N 12.836 11.734 28.023 1.033 2.189 1.385 H9 VC2 23 VC2 H10 H10 H 0 1 N N N 9.829 10.666 23.540 -0.992 0.708 -1.813 H10 VC2 24 VC2 H11 H11 H 0 1 N N N 10.103 12.834 25.710 -0.128 2.643 0.437 H11 VC2 25 VC2 H12 H12 H 0 1 N N N 9.271 12.941 24.122 -1.314 2.942 -0.882 H12 VC2 26 VC2 H13 H13 H 0 1 N N N 8.526 9.756 27.122 -0.878 -0.211 2.031 H13 VC2 27 VC2 H14 H14 H 0 1 N N N 6.678 9.326 25.609 -1.732 -2.282 0.908 H14 VC2 28 VC2 H15 H15 H 0 1 N N N 7.428 7.237 24.029 -3.879 -2.303 -0.814 H15 VC2 29 VC2 H3 H3 H 0 1 N N N 7.599 9.951 24.200 -3.053 -1.329 1.625 H3 VC2 30 # 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 VC2 O C DOUB N N 1 VC2 C OXT SING N N 2 VC2 C CA SING N N 3 VC2 CA N SING N N 4 VC2 CA CB SING N N 5 VC2 N CAO SING N N 6 VC2 N CAK SING N N 7 VC2 CB CG2 SING N N 8 VC2 CB CG1 SING N N 9 VC2 CB SAI SING N N 10 VC2 SAI CAO SING N N 11 VC2 CAO CAG SING N N 12 VC2 CAG SAH SING N N 13 VC2 SAH CAK SING N N 14 VC2 CAK CAF SING N N 15 VC2 CAF SAE SING N N 16 VC2 OXT H1 SING N N 17 VC2 CA H2 SING N N 18 VC2 CG2 H4 SING N N 19 VC2 CG2 H5 SING N N 20 VC2 CG2 H6 SING N N 21 VC2 CG1 H7 SING N N 22 VC2 CG1 H8 SING N N 23 VC2 CG1 H9 SING N N 24 VC2 CAO H10 SING N N 25 VC2 CAG H11 SING N N 26 VC2 CAG H12 SING N N 27 VC2 CAK H13 SING N N 28 VC2 CAF H14 SING N N 29 VC2 SAE H15 SING N N 30 VC2 CAF H3 SING N N 31 # 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 VC2 SMILES ACDLabs 12.01 "O=C(O)C1N2C(SCC2SC1(C)C)CS" VC2 InChI InChI 1.03 "InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1" VC2 InChIKey InChI 1.03 IKSIYRPSHTUWIX-XVMARJQXSA-N VC2 SMILES_CANONICAL CACTVS 3.385 "CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O" VC2 SMILES CACTVS 3.385 "CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O" VC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H](N2[C@H](S1)CS[C@H]2CS)C(=O)O)C" VC2 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C(N2C(S1)CSC2CS)C(=O)O)C" # 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 VC2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid" VC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic 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 VC2 "Create component" 2013-12-06 RCSB VC2 "Initial release" 2014-11-26 RCSB #