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 
# 
