data_3C7
# 
_chem_comp.id                                    3C7 
_chem_comp.name                                  "(3R,5R,7aS)-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                               "C7 H11 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                     2014-07-25 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        237.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3C7 
_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        4U4L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
3C7 C12  C1  C 0 1 N N N 47.661 -36.080 -23.567 2.595  -0.350 -0.285 C12  3C7 1  
3C7 O11  O1  O 0 1 N N N 49.078 -39.273 -23.734 2.528  2.526  0.631  O11  3C7 2  
3C7 C09  C2  C 0 1 N N N 48.647 -38.237 -24.291 1.471  1.827  0.190  C09  3C7 3  
3C7 O10  O2  O 0 1 N N N 49.220 -37.711 -25.271 0.576  2.389  -0.395 O10  3C7 4  
3C7 C08  C3  C 0 1 N N R 47.388 -37.576 -23.797 1.400  0.340  0.425  C08  3C7 5  
3C7 N07  N1  N 0 1 N N N 46.935 -37.942 -22.462 0.127  -0.178 -0.105 N07  3C7 6  
3C7 C03  C4  C 0 1 N N R 45.563 -38.331 -22.124 -0.924 0.026  0.924  C03  3C7 7  
3C7 C02  C5  C 0 1 N N N 45.300 -39.829 -22.222 -1.647 1.355  0.700  C02  3C7 8  
3C7 S01  S1  S 0 1 N N N 45.403 -40.546 -23.879 -2.424 1.352  -0.939 S01  3C7 9  
3C7 S13  S2  S 0 1 N N N 48.216 -35.977 -21.892 1.941  -2.068 -0.410 S13  3C7 10 
3C7 C06  C6  C 0 1 N N S 47.891 -37.640 -21.409 0.199  -1.544 -0.630 C06  3C7 11 
3C7 C05  C7  C 0 1 N N N 47.186 -37.712 -20.059 -0.734 -2.529 0.098  C05  3C7 12 
3C7 S04  S3  S 0 1 N N N 45.475 -37.891 -20.423 -2.069 -1.387 0.657  S04  3C7 13 
3C7 H122 H1  H 0 0 N N N 48.438 -35.717 -24.256 2.773  0.079  -1.271 H122 3C7 14 
3C7 H121 H2  H 0 0 N N N 46.742 -35.492 -23.708 3.496  -0.313 0.328  H121 3C7 15 
3C7 H1   H3  H 0 1 N N N 49.871 -39.562 -24.171 2.529  3.478  0.456  H1   3C7 16 
3C7 H08  H4  H 0 1 N N N 46.580 -37.698 -24.534 1.452  0.141  1.495  H08  3C7 17 
3C7 H03  H6  H 0 1 N N N 44.811 -37.750 -22.677 -0.493 -0.013 1.925  H03  3C7 18 
3C7 H021 H7  H 0 0 N N N 44.288 -40.019 -21.836 -2.413 1.486  1.465  H021 3C7 19 
3C7 H022 H8  H 0 0 N N N 46.037 -40.342 -21.587 -0.930 2.174  0.760  H022 3C7 20 
3C7 HS01 H9  H 0 0 N N N 45.139 -41.798 -23.649 -3.013 2.560  -0.998 HS01 3C7 21 
3C7 H06  H10 H 0 1 N N N 48.817 -38.232 -21.449 -0.049 -1.541 -1.692 H06  3C7 22 
3C7 H052 H11 H 0 0 N N N 47.548 -38.577 -19.483 -1.122 -3.283 -0.586 H052 3C7 23 
3C7 H051 H12 H 0 0 N N N 47.361 -36.790 -19.485 -0.231 -2.993 0.947  H051 3C7 24 
# 
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 
3C7 O10 C09  DOUB N N 1  
3C7 C09 C08  SING N N 2  
3C7 C09 O11  SING N N 3  
3C7 S01 C02  SING N N 4  
3C7 C08 C12  SING N N 5  
3C7 C08 N07  SING N N 6  
3C7 C12 S13  SING N N 7  
3C7 N07 C03  SING N N 8  
3C7 N07 C06  SING N N 9  
3C7 C02 C03  SING N N 10 
3C7 C03 S04  SING N N 11 
3C7 S13 C06  SING N N 12 
3C7 C06 C05  SING N N 13 
3C7 S04 C05  SING N N 14 
3C7 C12 H122 SING N N 15 
3C7 C12 H121 SING N N 16 
3C7 O11 H1   SING N N 17 
3C7 C08 H08  SING N N 18 
3C7 C03 H03  SING N N 19 
3C7 C02 H021 SING N N 20 
3C7 C02 H022 SING N N 21 
3C7 S01 HS01 SING N N 22 
3C7 C06 H06  SING N N 23 
3C7 C05 H052 SING N N 24 
3C7 C05 H051 SING N N 25 
# 
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 
3C7 SMILES           ACDLabs              12.01 "O=C(O)C1N2C(SCC2SC1)CS"                                                                         
3C7 InChI            InChI                1.03  "InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m0/s1" 
3C7 InChIKey         InChI                1.03  ZTWVMVSSSBGFHH-JKUQZMGJSA-N                                                                      
3C7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12"                                                            
3C7 SMILES           CACTVS               3.385 "OC(=O)[CH]1CS[CH]2CS[CH](CS)N12"                                                                
3C7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@H](N2[C@@H](S1)CS[C@@H]2CS)C(=O)O"                                                         
3C7 SMILES           "OpenEye OEToolkits" 1.9.2 "C1C(N2C(S1)CSC2CS)C(=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 
3C7 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid"               
3C7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R,5R,7aS)-5-(sulfanylmethyl)-3,5,7,7a-tetrahydro-2H-[1,3]thiazolo[3,2-c][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 
3C7 "Create component"  2014-07-25 EBI  
3C7 "Initial release"   2014-08-20 RCSB 
3C7 "Modify descriptor" 2014-09-05 RCSB 
# 
