data_1CO
# 
_chem_comp.id                                    1CO 
_chem_comp.name                                  "(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-07 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                        164.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1CO 
_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        4I4B 
_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 
1CO C2  C2  C 0 1 N N N 95.762  132.539 131.726 1.123  -0.593 -0.037 C2  1CO 1  
1CO C6  C6  C 0 1 N N N 97.505  132.821 133.519 -0.338 1.014  1.199  C6  1CO 2  
1CO C5  C5  C 0 1 N N N 99.367  131.625 131.386 -2.691 -0.256 0.031  C5  1CO 3  
1CO C4  C4  C 0 1 N N N 98.014  132.167 131.038 -1.350 -0.944 0.022  C4  1CO 4  
1CO C3  C3  C 0 1 N N S 97.075  132.040 132.244 -0.238 0.106  -0.029 C3  1CO 5  
1CO C1  C1  C 0 1 N N N 94.765  132.083 132.809 2.235  0.456  0.038  C1  1CO 6  
1CO O4  O4  O 0 1 N N N 99.559  130.747 132.255 -3.818 -0.983 0.073  O4  1CO 7  
1CO O3  O3  O 0 1 N N N 100.295 132.128 130.788 -2.751 0.951  -0.001 O3  1CO 8  
1CO O7  O7  O 0 1 N N N 96.820  130.645 132.662 -0.378 0.891  -1.214 O7  1CO 9  
1CO S2  S2  S 0 1 N N N 93.269  132.305 131.915 3.849  -0.373 0.027  S2  1CO 10 
1CO H1  H1  H 0 1 N N N 95.766  133.635 131.629 1.194  -1.260 0.822  H1  1CO 11 
1CO H2  H2  H 0 1 N N N 95.523  132.086 130.753 1.229  -1.170 -0.956 H2  1CO 12 
1CO H3  H3  H 0 1 N N N 96.764  132.660 134.316 0.454  1.762  1.163  H3  1CO 13 
1CO H4  H4  H 0 1 N N N 98.489  132.461 133.855 -1.307 1.512  1.205  H4  1CO 14 
1CO H5  H5  H 0 1 N N N 97.567  133.895 133.288 -0.231 0.415  2.103  H5  1CO 15 
1CO H6  H6  H 0 1 N N N 98.107  133.227 130.758 -1.243 -1.543 0.927  H6  1CO 16 
1CO H7  H7  H 0 1 N N N 97.600  131.599 130.192 -1.279 -1.591 -0.853 H7  1CO 17 
1CO H8  H8  H 0 1 N N N 94.921  131.033 133.098 2.164  1.123  -0.821 H8  1CO 18 
1CO H9  H9  H 0 1 N N N 94.809  132.720 133.705 2.129  1.033  0.956  H9  1CO 19 
1CO H10 H10 H 0 1 N N N 100.491 130.579 132.335 -4.654 -0.497 0.077  H10 1CO 20 
1CO H11 H11 H 0 1 N N N 96.234  130.640 133.410 -0.325 0.380  -2.033 H11 1CO 21 
1CO H12 H12 H 0 1 N N N 92.377  131.933 132.784 4.716  0.653  0.097  H12 1CO 22 
# 
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 
1CO O3 C5  DOUB N N 1  
1CO C4 C5  SING N N 2  
1CO C4 C3  SING N N 3  
1CO C5 O4  SING N N 4  
1CO C2 C3  SING N N 5  
1CO C2 C1  SING N N 6  
1CO S2 C1  SING N N 7  
1CO C3 O7  SING N N 8  
1CO C3 C6  SING N N 9  
1CO C2 H1  SING N N 10 
1CO C2 H2  SING N N 11 
1CO C6 H3  SING N N 12 
1CO C6 H4  SING N N 13 
1CO C6 H5  SING N N 14 
1CO C4 H6  SING N N 15 
1CO C4 H7  SING N N 16 
1CO C1 H8  SING N N 17 
1CO C1 H9  SING N N 18 
1CO O4 H10 SING N N 19 
1CO O7 H11 SING N N 20 
1CO S2 H12 SING N N 21 
# 
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 
1CO SMILES           ACDLabs              12.01 "O=C(O)CC(O)(C)CCS"                                                          
1CO InChI            InChI                1.03  "InChI=1S/C6H12O3S/c1-6(9,2-3-10)4-5(7)8/h9-10H,2-4H2,1H3,(H,7,8)/t6-/m1/s1" 
1CO InChIKey         InChI                1.03  MCHPXVGJHBKMNR-ZCFIWIBFSA-N                                                  
1CO SMILES_CANONICAL CACTVS               3.370 "C[C@@](O)(CCS)CC(O)=O"                                                      
1CO SMILES           CACTVS               3.370 "C[C](O)(CCS)CC(O)=O"                                                        
1CO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@](CCS)(CC(=O)O)O"                                                      
1CO SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CCS)(CC(=O)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 
1CO "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid"   
1CO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-methyl-3-oxidanyl-5-sulfanyl-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 
1CO "Create component" 2012-12-07 RCSB 
1CO "Initial release"  2013-07-17 RCSB 
# 
